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   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Example complicated lactam analysis using multiple cores.  Note that the cores need to be used in order of least to most specific here as the first core matched will be used to form the RGroups."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
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    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/Users/kellebr5/anaconda/lib/python2.7/site-packages/ipykernel/__main__.py:6: RuntimeWarning: to-Python converter for std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > already registered; second conversion method ignored.\n"
     ]
    }
   ],
   "source": [
    "from __future__ import print_function\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "IPythonConsole.ipython_useSVG=True\n",
    "from rdkit.Chem.rdRGroupDecomposition import RGroupDecomposition\n",
    "import pandas as pd\n",
    "from rdkit.Chem import PandasTools\n",
    "from collections import OrderedDict"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "cores = OrderedDict()\n",
    "cores_stereo = OrderedDict()\n",
    "\n",
    "cores['cephem'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)=C([*:3])CS2')\n",
    "cores_stereo['cephem'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)=C([*:3])CS2')\n",
    "\n",
    "cores['carbacephem'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)=C([*:3])CC2')\n",
    "cores_stereo['carbacephem'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)=C([*:3])CC2')\n",
    "\n",
    "cores['oxacephem'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)=C([*:3])CO2')\n",
    "cores_stereo['oxacephem'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)=C([*:3])CO2')\n",
    "\n",
    "cores['carbapenem'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)=C([*:3])C2')\n",
    "cores_stereo['carbapenem'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)=C([*:3])C2')\n",
    "\n",
    "cores['carbapenam'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)C([*:3])([*:4])C2')\n",
    "cores_stereo['carbapenam'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)C([*:3])([*:4])C2')\n",
    "\n",
    "cores['penem'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)=C([*:3])S2')\n",
    "cores_stereo['penem'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)=C([*:3])S2')\n",
    "\n",
    "cores['penam'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)C([*:3])([*:4])S2')\n",
    "cores_stereo['penam'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)C([*:3])([*:4])S2')\n",
    "\n",
    "cores['oxapenam'] = Chem.MolFromSmiles('O=C1C([*:1])C2N1C(C(O)=O)C([*:3])([*:4])O2')\n",
    "cores_stereo['oxapenam'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])[C@@H]2N1C(C(O)=O)C([*:3])([*:4])O2')\n",
    "\n",
    "cores['monobactam'] = Chem.MolFromSmiles('O=C1C([*:1])C([*:5])N1')\n",
    "cores_stereo['monobactam'] = Chem.MolFromSmiles('O=C1C([*:2])([*:1])C([*:6])([*:5])N1')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
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       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"16.7849\" y=\"92.8862\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"94.4432\" y=\"107.415\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"124.683\" y=\"159.571\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"174.393\" y=\"129.144\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"167.827\" y=\"74.8135\"><tspan>*:3</tspan></text>\n",
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       "<path d=\"M 135.72,142.001 131.794,129.596\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 71.7777,96.5334 67.0839,65.3482\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 77.3107,90.9168 74.025,69.0872\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 49.3072,118.661 52.5886,131.295\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 50.1469,115.621 37.4023,112.101\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 37.4023,112.101 24.6577,108.581\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 48.4676,121.701 35.723,118.181\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 35.723,118.181 22.9784,114.66\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 67.0839,65.3482 56.9482,60.0852\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 56.9482,60.0852 46.8125,54.8223\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 67.0839,65.3482 95.2924,51.2473\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"167.758\" y=\"83.9923\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"98.3314\" y=\"106.962\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"47.7703\" y=\"154.441\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"14\" y=\"115.521\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"31.3787\" y=\"56.0714\"><tspan>*:3</tspan></text>\n",
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       "<path d=\"M 116.154,76.7018 92.1774,55.5254\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 98.8019,105.607 85.1902,104.308\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 85.1902,104.308 71.5785,103.009\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 71.5785,103.009 64.6284,71.7844\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 50.4022,126.986 54.5957,139.484\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 54.5957,139.484 58.7892,151.982\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 51.0373,123.851 37.8509,121.179\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 37.8509,121.179 24.6645,118.508\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 49.7671,130.121 36.5807,127.45\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 36.5807,127.45 23.3943,124.779\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 64.6284,71.7844 53.3785,75.5592\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 53.3785,75.5592 42.1287,79.3339\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 59.2009,59.9014 53.7733,48.0183\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 64.6284,71.7844 92.1774,55.5254\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"139.539\" y=\"153.864\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"167.426\" y=\"83.0149\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"98.8019\" y=\"111.38\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"50.9776\" y=\"162.645\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"14.0704\" y=\"125.966\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"26.4733\" y=\"87.2919\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"43.5105\" y=\"48.0183\"><tspan>*:4</tspan></text>\n",
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       "<path d=\"M 140.342,126.371 136.603,114.558\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 84.4202,61.2895 95.8475,55.5773\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.863\" y=\"84.7562\"><tspan>*:1</tspan></text>\n",
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       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.104\" y=\"114.78\"><tspan>HO</tspan></text>\n",
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       "<path d=\"M 54.3129,126.649 58.3035,138.542\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 60.085,124.712 64.0756,136.605\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 70.737,73.1493 60.0313,76.7415\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 60.0313,76.7415 49.3256,80.3336\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 70.737,73.1493 65.572,61.8411\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 65.572,61.8411 60.407,50.5329\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 70.737,73.1493 81.8139,66.6119\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 81.8139,66.6119 92.8908,60.0745\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"142.024\" y=\"151.259\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.562\" y=\"83.8365\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"103.257\" y=\"110.83\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.2271\" y=\"124.71\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"62.144\" y=\"159.614\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"34.4276\" y=\"87.9066\"><tspan>*:3</tspan></text>\n",
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       "<path d=\"M 81.4759,66.8114 92.2147,60.4735\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"142.024\" y=\"151.259\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.562\" y=\"83.8365\"><tspan>*:1</tspan></text>\n",
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       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.2271\" y=\"124.71\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"62.144\" y=\"159.614\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"34.4276\" y=\"87.9066\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"50.6406\" y=\"50.5329\"><tspan>*:4</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"92.2147\" y=\"62.7504\"><tspan>O</tspan></text>\n",
       "</g>\n",
       "<g transform=\"translate(400,400)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
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       "<path d=\"M 152.554,82.7453 134.343,82.7453\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 103.841,108.934 103.841,126.908\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 103.841,108.934 73.3385,78.4317\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 73.3385,78.4317 57.0479,78.4317\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 57.0479,78.4317 40.7573,78.4317\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 73.3385,78.4317 84.9949,66.7753\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 84.9949,66.7753 96.6513,55.1189\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"170.765\" y=\"85.6211\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"93.2852\" y=\"159.26\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"19.6464\" y=\"85.6211\"><tspan>*:5</tspan></text>\n",
       "<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"91.3778\" y=\"55.1189\"><tspan>NH</tspan></text>\n",
       "</g></svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import Draw\n",
    "Draw.MolsToGridImage(cores.values())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
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       "<path d=\"M 137.886,66.7125 116.442,42.2171\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 102.646,44.9487 88.8506,47.6803\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"175.706\" y=\"121.129\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"161.855\" y=\"65.8151\"><tspan>*:3</tspan></text>\n",
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       "<path d=\"M 59.6368,66.992 57.1013,70.7795\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 55.529,63.4585 52.269,68.3281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 53.475,61.6917 49.8529,67.1024\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 100.161,102.924 113.778,100.227\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 113.778,100.227 127.394,97.5313\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.394,97.5313 148.838,122.027\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.394,97.5313 137.886,66.7125\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 122.804,90.8102 130.148,69.237\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 148.838,122.027 144.516,134.723\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 144.516,134.723 140.194,147.42\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.47,125.22 162.904,122.56\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 162.904,122.56 176.338,119.9\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 148.206,118.833 161.64,116.173\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 161.64,116.173 175.074,113.513\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.886,66.7125 149.87,64.3395\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.87,64.3395 161.855,61.9665\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.886,66.7125 116.442,42.2171\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 116.442,42.2171 84.5059,48.5405\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"63.7377\" y=\"163.209\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"17.0572\" y=\"127.673\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"20.1085\" y=\"81.7339\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"90.7554\" y=\"109.281\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"128.576\" y=\"158.271\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"175.706\" y=\"121.129\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"161.855\" y=\"65.8151\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"42.2581\" y=\"66.6747\"><tspan>H</tspan></text>\n",
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       "<path d=\"M 73.3128,139.044 74.2114,125.515\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 65.9173,152.141 66.8159,138.612\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 66.8159,138.612 67.7145,125.083\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 70.963,125.299 49.5189,100.803\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 70.963,125.299 80.8592,116.635\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 80.8592,116.635 90.7554,107.972\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 49.5189,100.803 40.3702,108.812\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 40.3702,108.812 31.2215,116.821\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 41.1719,91.2687 32.8249,81.7339\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 49.5189,100.803 74.0143,79.3593\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 74.0143,79.3593 82.3849,88.921\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 82.3849,88.921 90.7554,98.4826\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 74.0143,79.3593 78.3365,66.6629\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.3365,66.6629 82.6587,53.9665\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 71.9604,77.5926 71.5982,78.1336\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 69.9064,75.8258 69.182,76.9079\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 65.7986,72.2923 64.3497,74.4566\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 63.7447,70.5255 61.9336,73.2309\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.6907,68.7588 59.5175,72.0052\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 59.6368,66.992 57.1013,70.7795\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 55.529,63.4585 52.269,68.3281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 53.475,61.6917 49.8529,67.1024\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 100.161,102.924 113.778,100.227\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 113.778,100.227 127.394,97.5313\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.394,97.5313 148.838,122.027\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 127.394,97.5313 137.886,66.7125\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 122.804,90.8102 130.148,69.237\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 148.838,122.027 144.516,134.723\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 144.516,134.723 140.194,147.42\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.47,125.22 162.904,122.56\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 162.904,122.56 176.338,119.9\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 148.206,118.833 161.64,116.173\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 161.64,116.173 175.074,113.513\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.886,66.7125 149.87,64.3395\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.87,64.3395 161.855,61.9665\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.886,66.7125 116.442,42.2171\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 116.442,42.2171 103.008,44.8771\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 103.008,44.8771 89.5736,47.5371\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"63.7377\" y=\"163.209\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"17.0572\" y=\"127.673\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"20.1085\" y=\"81.7339\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"90.7554\" y=\"109.281\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"128.576\" y=\"158.271\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"175.706\" y=\"121.129\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"161.855\" y=\"65.8151\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"79.4382\" y=\"53.9665\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"42.2581\" y=\"66.6747\"><tspan>H</tspan></text>\n",
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       "<g transform=\"translate(0,200)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
       "<path d=\"M 141.402,145.98 139.082,133.573\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 139.082,133.573 136.761,121.165\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 135.426,147.098 133.105,134.69\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 133.105,134.69 130.785,122.283\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 133.773,121.724 150.95,96.6427\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 133.773,121.724 123.428,114.639\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.428,114.639 113.083,107.554\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 159.792,102.698 168.634,108.754\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 150.95,96.6427 157.804,86.6354\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 157.804,86.6354 164.658,76.6282\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 150.95,96.6427 125.869,79.4652\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 125.869,79.4652 119.015,89.4725\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 79.5299,95.96 78.6845,65.5722\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 85.4806,91.2328 84.8889,69.9613\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 55.4425,114.505 45.952,110.593\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 45.952,110.593 36.4615,106.68\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 52.4292,114.907 54.1001,127.44\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 54.1001,127.44 55.7709,139.974\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 58.4558,114.104 60.1267,126.637\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 60.1267,126.637 61.7975,139.17\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.6845,65.5722 69.8428,59.5167\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 69.8428,59.5167 61.0011,53.4612\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.6845,65.5722 107.324,55.3778\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"134.629\" y=\"156.672\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.593\" y=\"118.887\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"160.689\" y=\"76.6282\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"104.3\" y=\"109.613\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.2144\" y=\"107.985\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"54.7276\" y=\"149.705\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"46.1646\" y=\"53.4612\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"142.367\" y=\"62.4465\"><tspan>H</tspan></text>\n",
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       "<g transform=\"translate(200,200)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
       "<path d=\"M 143.613,149.582 140.52,137.41\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 140.52,137.41 137.426,125.238\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.733,151.076 134.64,138.905\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 134.64,138.905 131.546,126.733\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 134.486,125.985 149.992,99.9138\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 134.486,125.985 123.642,119.536\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.642,119.536 112.797,113.086\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.992,99.9138 159.317,105.459\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 159.317,105.459 168.641,111.005\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.992,99.9138 156.242,89.4058\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 156.242,89.4058 162.491,78.8978\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.992,99.9138 123.92,84.4082\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.92,84.4082 117.671,94.9161\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 117.671,94.9161 111.422,105.424\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.92,84.4082 103.916,61.6048\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.92,84.4082 141.443,68.0781 136.778,64.1995 123.92,84.4082\" style=\"fill:#000000;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 104.033,109.489 91.4302,106.639\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 91.4302,106.639 78.8277,103.79\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8277,103.79 56.0244,123.794\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8277,103.79 76.0475,73.5832\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 56.0244,123.794 46.2134,120.465\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 46.2134,120.465 36.4025,117.136\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 53.0493,124.386 55.5073,136.733\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 55.5073,136.733 57.9653,149.081\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 58.9994,123.201 61.4574,135.549\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.4574,135.549 63.9153,147.896\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 64.8837,75.8056\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 64.8837,75.8056 53.7199,78.028\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 72.333,61.6269\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 72.333,61.6269 68.6185,49.6706\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 103.916,61.6048\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"137.236\" y=\"160.441\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.641\" y=\"120.475\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"158.075\" y=\"78.8978\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"104.033\" y=\"115.535\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.1948\" y=\"119.103\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"57.2249\" y=\"158.6\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"38.8745\" y=\"84.5613\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"59.6251\" y=\"49.6706\"><tspan>*:4</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"138.932\" y=\"66.1388\"><tspan>H</tspan></text>\n",
       "</g>\n",
       "<g transform=\"translate(400,200)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
       "<path d=\"M 141.402,145.98 139.082,133.573\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 139.082,133.573 136.761,121.165\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 135.426,147.098 133.105,134.69\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 133.105,134.69 130.785,122.283\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 133.773,121.724 150.95,96.6427\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 133.773,121.724 123.428,114.639\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.428,114.639 113.083,107.554\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 150.95,96.6427 159.792,102.698\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 159.792,102.698 168.634,108.754\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 150.95,96.6427 157.804,86.6354\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 157.804,86.6354 164.658,76.6282\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 150.95,96.6427 125.869,79.4652\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 125.869,79.4652 119.015,89.4725\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 119.015,89.4725 112.162,99.4798\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 125.869,79.4652 118.547,69.9548\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 118.547,69.9548 111.225,60.4444\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 125.869,79.4652 144.576,64.1117 140.159,59.9338 125.869,79.4652\" style=\"fill:#000000;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 104.3,103.253 91.915,99.6067\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 91.915,99.6067 79.5299,95.96\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 79.5299,95.96 55.4425,114.505\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 79.5299,95.96 78.6845,65.5722\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 85.4806,91.2328 84.8889,69.9613\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 55.4425,114.505 45.952,110.593\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 45.952,110.593 36.4615,106.68\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 52.4292,114.907 54.1001,127.44\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 54.1001,127.44 55.7709,139.974\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 58.4558,114.104 60.1267,126.637\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 60.1267,126.637 61.7975,139.17\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.6845,65.5722 69.8428,59.5167\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 69.8428,59.5167 61.0011,53.4612\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.6845,65.5722 90.9757,61.197\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 90.9757,61.197 103.267,56.8219\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"134.629\" y=\"156.672\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.593\" y=\"118.887\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"160.689\" y=\"76.6282\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"104.3\" y=\"109.613\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.2144\" y=\"107.985\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"54.7276\" y=\"149.705\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"46.1646\" y=\"53.4612\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"103.267\" y=\"60.4444\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"142.367\" y=\"62.4465\"><tspan>H</tspan></text>\n",
       "</g>\n",
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       "<path d=\"M 78.8277,103.79 56.0244,123.794\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8277,103.79 76.0475,73.5832\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 56.0244,123.794 46.2134,120.465\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 46.2134,120.465 36.4025,117.136\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 53.0493,124.386 55.5073,136.733\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 55.5073,136.733 57.9653,149.081\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 58.9994,123.201 61.4574,135.549\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.4574,135.549 63.9153,147.896\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 64.8837,75.8056\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 64.8837,75.8056 53.7199,78.028\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 72.333,61.6269\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 72.333,61.6269 68.6185,49.6706\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 87.9578,68.464\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 87.9578,68.464 99.8682,63.3448\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"137.236\" y=\"160.441\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.641\" y=\"120.475\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"158.075\" y=\"78.8978\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"104.033\" y=\"115.535\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.1948\" y=\"119.103\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"57.2249\" y=\"158.6\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"38.8745\" y=\"84.5613\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"59.6251\" y=\"49.6706\"><tspan>*:4</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"99.8682\" y=\"66.6605\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"138.932\" y=\"66.1388\"><tspan>H</tspan></text>\n",
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       "<path d=\"M 140.52,137.41 137.426,125.238\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.733,151.076 134.64,138.905\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 134.64,138.905 131.546,126.733\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 134.486,125.985 149.992,99.9138\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 134.486,125.985 123.642,119.536\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.642,119.536 112.797,113.086\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.992,99.9138 159.317,105.459\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 159.317,105.459 168.641,111.005\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.992,99.9138 156.242,89.4058\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 156.242,89.4058 162.491,78.8978\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.992,99.9138 123.92,84.4082\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.92,84.4082 117.671,94.9161\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 117.671,94.9161 111.422,105.424\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.92,84.4082 116.136,75.5343\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 116.136,75.5343 108.351,66.6605\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 123.92,84.4082 141.443,68.0781 136.778,64.1995 123.92,84.4082\" style=\"fill:#000000;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 104.033,109.489 91.4302,106.639\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 91.4302,106.639 78.8277,103.79\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8277,103.79 56.0244,123.794\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8277,103.79 76.0475,73.5832\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 56.0244,123.794 46.2134,120.465\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 46.2134,120.465 36.4025,117.136\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 53.0493,124.386 55.5073,136.733\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 55.5073,136.733 57.9653,149.081\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 58.9994,123.201 61.4574,135.549\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.4574,135.549 63.9153,147.896\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 64.8837,75.8056\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 64.8837,75.8056 53.7199,78.028\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 72.333,61.6269\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 72.333,61.6269 68.6185,49.6706\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 76.0475,73.5832 87.621,68.6088\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 87.621,68.6088 99.1945,63.6344\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"137.236\" y=\"160.441\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"168.641\" y=\"120.475\"><tspan>*:2</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"158.075\" y=\"78.8978\"><tspan>*:1</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"104.033\" y=\"115.535\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"18.1948\" y=\"119.103\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"57.2249\" y=\"158.6\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"38.8745\" y=\"84.5613\"><tspan>*:3</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#7F7F7F\" x=\"59.6251\" y=\"49.6706\"><tspan>*:4</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"99.1945\" y=\"66.6605\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:10px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"138.932\" y=\"66.1388\"><tspan>H</tspan></text>\n",
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       "<g transform=\"translate(400,400)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
       "<path d=\"M 30.8848,128.917 50.0915,127.086\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 50.0915,127.086 69.2983,125.255\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 30.0168,119.81 49.2235,117.979\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 49.2235,117.979 68.4302,116.149\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 68.8642,120.702 97.9922,85.436\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 68.8642,120.702 81.8824,131.454\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 81.8824,131.454 94.9005,142.207\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 97.9922,85.436 109.408,71.6147\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 109.408,71.6147 120.824,57.7933\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 97.9922,85.436 84.9741,74.6837\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 84.9741,74.6837 71.9559,63.9313\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 133.258,114.564 146.276,125.316\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.MolsToGridImage(cores_stereo.values())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To use RGroupDecomposition:\n",
    "  \n",
    "  1. construct the class on the core rg = RGroupDecomposition(cores)\n",
    "  2. Call rg.Add( mol ) on the molecules.  If this returns -1, the molecule is not\n",
    "     compatible with the core\n",
    "  3. After all molecules are added, call rg.Process() to complete the rgroup\n",
    "     decomposition.\n",
    "     \n",
    "This is not the fastest thing on the planet, you will note that it gets slower as more items get added, this is due to the internal processing every five molecules...\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Added cores\n",
      "Added 100 99 99\n",
      "Added 200 199 199\n",
      "Added 300 299 299\n",
      "Added 400 399 399\n",
      "Added 500 499 499\n",
      "Added 600 599 599\n",
      "Added 700 699 699\n",
      "Added 800 799 799\n",
      "Added 900 899 899\n",
      "Added 1000 999 999\n",
      "Added 1100 1099 1099\n",
      "Added 1200 1199 1199\n",
      "Added 1300 1299 1299\n",
      "Added 1400 1399 1399\n",
      "Added 1500 1499 1499\n",
      "Added 1600 1599 1599\n",
      "Added 1700 1699 1699\n",
      "Added 1800 1799 1799\n",
      "Added 1900 1899 1899\n",
      "Added 2000 1999 1999\n",
      "Added 2100 2099 2099\n",
      "Added 2200 2199 2199\n",
      "Added 2300 2299 2299\n",
      "Added 2400 2399 2399\n",
      "Added 2500 2499 2499\n",
      "Added 2600 2599 2599\n",
      "Added 2700 2699 2699\n",
      "Added 2800 2799 2799\n",
      "Added 2900 2899 2899\n",
      "Added 3000 2999 2999\n",
      "Added 3100 3099 3099\n",
      "Added 3200 3199 3199\n",
      "Added 3300 3299 3299\n",
      "Added 3400 3399 3399\n",
      "Added 3500 3499 3499\n",
      "Added 3600 3599 3599\n",
      "Added 3700 3699 3699\n",
      "Added 3800 3799 3799\n",
      "Added 3900 3899 3899\n",
      "Added 4000 3999 3999\n",
      "Added 4100 4099 4099\n",
      "Added 4200 4199 4199\n",
      "Added 4300 4299 4299\n",
      "Added 4339 to RGroup Easy Decomposition out of 4340\n",
      "Added 4339 to RGroup Stereo Decomposition out of 4340\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit ERROR: [10:56:01] SMILES Parse Error: syntax error for input: 'CANONICAL_SMILES'\n"
     ]
    }
   ],
   "source": [
    "rg_easy = RGroupDecomposition(cores.values())\n",
    "rg_stereo = RGroupDecomposition(cores_stereo.values())\n",
    "print(\"Added cores\")\n",
    "mols = []\n",
    "count = 0\n",
    "maxEasy = -1\n",
    "maxStereo = -1\n",
    "for line in open(\"compounds.txt\"):\n",
    "    sm = line.split()[-1]\n",
    "    m = Chem.MolFromSmiles(sm)\n",
    "    if m:\n",
    "        count += 1\n",
    "        idx1 = maxEasy = max(maxEasy,rg_easy.Add(m))\n",
    "        idx2 = maxStereo = max(maxStereo,rg_stereo.Add(m))\n",
    "        if count % 100 == 0:\n",
    "            print(\"Added\", count, maxEasy, maxStereo)\n",
    "print (\"Added %s to RGroup Easy Decomposition out of %s\"%(idx1, count))\n",
    "print (\"Added %s to RGroup Stereo Decomposition out of %s\"%(idx2, count))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rg_easy.Process()\n",
    "rg_stereo.Process()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Rendering this many molecules is pretty taxing for the current system, this takes a while.\n",
    "\n",
    "It is useful to disable logging here.  When making RGroup renderings there \n",
    "are a lot of sanitization warnings."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "from rdkit import rdBase\n",
    "rdBase.DisableLog(\"rdApp.*\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The RGroupDecomposition code is quite compatiable with the python pandas integration.\n",
    "Calling rg.GetRGroupsAsColumns() can be sent directly into a pandas table.\n",
    "\n",
    "**n.b.** You need to call PandasTools.ChangeMoleculeRendering(frame) to allow the molecules\n",
    "to be rendered properly."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "easy_frame = pd.DataFrame(rg_easy.GetRGroupsAsColumns())\n",
    "PandasTools.ChangeMoleculeRendering(easy_frame)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "easy_frame"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "stereo_frame = pd.DataFrame(rg_stereo.GetRGroupsAsColumns())\n",
    "PandasTools.ChangeMoleculeRendering(stereo_frame)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "stereo_frame"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
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