├── setup.py ├── README.md ├── LICENSE ├── rdk_confgen.py ├── .gitignore └── sample ├── score.txt ├── ligand.mol └── gen_confs.sdf /setup.py: -------------------------------------------------------------------------------- 1 | from setuptools import setup 2 | 3 | setup( 4 | name='rdk_confgen', 5 | version='0.1', 6 | py_modules=['confgen'], 7 | install_requires=[ 8 | 'Click', 9 | ], 10 | entry_points=''' 11 | [console_scripts] 12 | confgen = rdk_confgen:confgen 13 | ''', 14 | ) 15 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Conformation generator with RDKit 2 | 3 | 4 | ## Description 5 | - This is simple script for generating conformers from single molfiles 6 | - This script generates conformers with MMFF94s FF which is implemented in rdkit 7 | 8 | 9 | ## Requirements 10 | - RDKit 11 | - Click 12 | 13 | 14 | ## Install 15 | 16 | ``` 17 | $ git clone https://github.com/iwatobipen/rdk_confgen.git 18 | $ cd rdk_confgen 19 | $ pip install -e . 20 | ``` 21 | 22 | ## Basic usage 23 | - User need to prepare input molfile as a template. 24 | - Then run confgen command (with deafault settings) 25 | 26 | ``` 27 | $ confgen -i ligand.mol -o genconfs.sdf 28 | ``` 29 | 30 | ## Useful informations 31 | - [Coformer Generation using RDKit](https://www.rdkit.org/UGM/2012/Ebejer_20110926_RDKit_1stUGM.pdf) 32 | - [Freely Available Conformer Generation Methods: How Good Are They?](https://pubs.acs.org/doi/abs/10.1021/ci2004658) 33 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2021 iwatobipen 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /rdk_confgen.py: -------------------------------------------------------------------------------- 1 | import click 2 | from rdkit import Chem 3 | from rdkit.Chem import rdDistGeom 4 | from rdkit.Chem import AllChem 5 | from rdkit.Chem import rdMolAlign 6 | 7 | @click.command() 8 | @click.option('--input', '-i', help='inputfile MOL', required=True) 9 | @click.option('--output', '-o', help='output file path', default='gen_confs.sdf') 10 | @click.option('--prunermsthresh', '-t', default=0.1, type=float, help='Retain only the conformations out of ‘numConfs’') 11 | @click.option('--numconf', default=50, type=int) 12 | @click.option('--add_ref', '-r', default=False, type=bool) 13 | def confgen(input, output, prunermsthresh, numconf, add_ref): 14 | mol = Chem.AddHs(Chem.MolFromMolFile(input), addCoords=True) 15 | refmol = Chem.AddHs(Chem.Mol(mol)) 16 | param = rdDistGeom.ETKDGv2() 17 | param.pruneRmsThresh = prunermsthresh 18 | cids = rdDistGeom.EmbedMultipleConfs(mol, numconf, param) 19 | mp = AllChem.MMFFGetMoleculeProperties(mol, mmffVariant='MMFF94s') 20 | AllChem.MMFFOptimizeMoleculeConfs(mol, numThreads=0, mmffVariant='MMFF94s') 21 | w = Chem.SDWriter(output) 22 | if add_ref: 23 | refmol.SetProp('CID', '-1') 24 | refmol.SetProp('Energy', '') 25 | w.write(refmol) 26 | res = [] 27 | 28 | for cid in cids: 29 | ff = AllChem.MMFFGetMoleculeForceField(mol, mp, confId=cid) 30 | e = ff.CalcEnergy() 31 | res.append((cid, e)) 32 | sorted_res = sorted(res, key=lambda x:x[1]) 33 | rdMolAlign.AlignMolConformers(mol) 34 | for cid, e in sorted_res: 35 | mol.SetProp('CID', str(cid)) 36 | mol.SetProp('Energy', str(e)) 37 | w.write(mol, confId=cid) 38 | w.close() 39 | 40 | if __name__=='__main__': 41 | confgen() 42 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | # Byte-compiled / optimized / DLL files 2 | __pycache__/ 3 | *.py[cod] 4 | *$py.class 5 | 6 | # C extensions 7 | *.so 8 | 9 | # Distribution / packaging 10 | .Python 11 | build/ 12 | develop-eggs/ 13 | dist/ 14 | downloads/ 15 | eggs/ 16 | .eggs/ 17 | lib/ 18 | lib64/ 19 | parts/ 20 | sdist/ 21 | var/ 22 | wheels/ 23 | pip-wheel-metadata/ 24 | share/python-wheels/ 25 | *.egg-info/ 26 | .installed.cfg 27 | *.egg 28 | MANIFEST 29 | 30 | # PyInstaller 31 | # Usually these files are written by a python script from a template 32 | # before PyInstaller builds the exe, so as to inject date/other infos into it. 33 | *.manifest 34 | *.spec 35 | 36 | # Installer logs 37 | pip-log.txt 38 | pip-delete-this-directory.txt 39 | 40 | # Unit test / coverage reports 41 | htmlcov/ 42 | .tox/ 43 | .nox/ 44 | .coverage 45 | .coverage.* 46 | .cache 47 | nosetests.xml 48 | coverage.xml 49 | *.cover 50 | *.py,cover 51 | .hypothesis/ 52 | .pytest_cache/ 53 | 54 | # Translations 55 | *.mo 56 | *.pot 57 | 58 | # Django stuff: 59 | *.log 60 | local_settings.py 61 | db.sqlite3 62 | db.sqlite3-journal 63 | 64 | # Flask stuff: 65 | instance/ 66 | .webassets-cache 67 | 68 | # Scrapy stuff: 69 | .scrapy 70 | 71 | # Sphinx documentation 72 | docs/_build/ 73 | 74 | # PyBuilder 75 | target/ 76 | 77 | # Jupyter Notebook 78 | .ipynb_checkpoints 79 | 80 | # IPython 81 | profile_default/ 82 | ipython_config.py 83 | 84 | # pyenv 85 | .python-version 86 | 87 | # pipenv 88 | # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. 89 | # However, in case of collaboration, if having platform-specific dependencies or dependencies 90 | # having no cross-platform support, pipenv may install dependencies that don't work, or not 91 | # install all needed dependencies. 92 | #Pipfile.lock 93 | 94 | # PEP 582; used by e.g. github.com/David-OConnor/pyflow 95 | __pypackages__/ 96 | 97 | # Celery stuff 98 | celerybeat-schedule 99 | celerybeat.pid 100 | 101 | # SageMath parsed files 102 | *.sage.py 103 | 104 | # Environments 105 | .env 106 | .venv 107 | env/ 108 | venv/ 109 | ENV/ 110 | env.bak/ 111 | venv.bak/ 112 | 113 | # Spyder project settings 114 | .spyderproject 115 | .spyproject 116 | 117 | # Rope project settings 118 | .ropeproject 119 | 120 | # mkdocs documentation 121 | /site 122 | 123 | # mypy 124 | .mypy_cache/ 125 | .dmypy.json 126 | dmypy.json 127 | 128 | # Pyre type checker 129 | .pyre/ 130 | -------------------------------------------------------------------------------- /sample/score.txt: -------------------------------------------------------------------------------- 1 | dbName refName Shape-it::Tanimoto Shape-it::Tversky_Ref Shape-it::Tversky_Db overlap refVolume dbVolume 2 | 3JW 3JW 0.92 0.958 0.958 199.87 208.7 208.55 3 | 3JW 3JW 0.91 0.953 0.954 198.82 208.7 208.49 4 | 3JW 3JW 0.767 0.865 0.871 180.56 208.7 207.27 5 | 3JW 3JW 0.658 0.797 0.79 166.47 208.7 210.73 6 | 3JW 3JW 0.542 0.706 0.7 147.46 208.7 210.73 7 | 3JW 3JW 0.788 0.883 0.88 184.23 208.7 209.27 8 | 3JW 3JW 0.801 0.889 0.89 185.56 208.7 208.42 9 | 3JW 3JW 0.723 0.84 0.838 175.36 208.7 209.3 10 | 3JW 3JW 0.754 0.865 0.855 180.63 208.7 211.45 11 | 3JW 3JW 0.853 0.92 0.921 191.97 208.7 208.43 12 | 3JW 3JW 0.868 0.929 0.93 193.87 208.7 208.48 13 | 3JW 3JW 0.616 0.766 0.759 159.97 208.7 210.77 14 | 3JW 3JW 0.759 0.867 0.86 181 208.7 210.67 15 | 3JW 3JW 0.904 0.949 0.949 198.1 208.7 208.65 16 | 3JW 3JW 0.682 0.815 0.808 170.16 208.7 210.78 17 | 3JW 3JW 0.795 0.89 0.882 185.78 208.7 210.8 18 | 3JW 3JW 0.661 0.795 0.796 165.95 208.7 208.47 19 | 3JW 3JW 0.785 0.881 0.879 183.86 208.7 209.25 20 | 3JW 3JW 0.771 0.872 0.869 181.93 208.7 209.27 21 | 3JW 3JW 0.901 0.947 0.949 197.65 208.7 208.33 22 | 3JW 3JW 0.71 0.835 0.827 174.32 208.7 210.99 23 | 3JW 3JW 0.875 0.937 0.93 195.71 208.7 210.57 24 | 3JW 3JW 0.707 0.834 0.823 174.11 208.7 211.62 25 | 3JW 3JW 0.848 0.919 0.916 191.74 208.7 209.23 26 | 3JW 3JW 0.915 0.956 0.955 199.61 208.7 209.02 27 | 3JW 3JW 0.578 0.734 0.731 153.26 208.7 209.64 28 | 3JW 3JW 0.632 0.776 0.774 161.9 208.7 209.34 29 | 3JW 3JW 0.692 0.82 0.815 171.28 208.7 210.11 30 | 3JW 3JW 0.741 0.854 0.849 178.29 208.7 210.11 31 | 3JW 3JW 0.655 0.793 0.79 165.44 208.7 209.47 32 | 3JW 3JW 0.709 0.835 0.824 174.37 208.7 211.71 33 | 3JW 3JW 0.788 0.878 0.885 183.1 208.7 206.7 34 | 3JW 3JW 0.728 0.839 0.846 175.05 208.7 206.75 35 | 3JW 3JW 0.863 0.932 0.92 194.66 208.7 211.62 36 | 3JW 3JW 0.992 0.992 1 206.94 208.7 206.94 37 | 3JW 3JW 0.584 0.742 0.732 154.99 208.7 211.84 38 | 3JW 3JW 0.964 0.983 0.981 205.17 208.7 209.25 39 | 3JW 3JW 0.748 0.858 0.853 179.23 208.7 210.2 40 | 3JW 3JW 0.707 0.833 0.823 173.91 208.7 211.32 41 | 3JW 3JW 0.595 0.751 0.741 156.94 208.7 211.92 42 | 3JW 3JW 0.755 0.866 0.855 180.86 208.7 211.6 43 | 3JW 3JW 0.673 0.805 0.804 168.06 208.7 209.07 44 | 3JW 3JW 0.749 0.859 0.854 179.26 208.7 209.99 45 | 3JW 3JW 0.666 0.801 0.799 167.11 208.7 209.18 46 | 3JW 3JW 0.781 0.875 0.879 182.6 208.7 207.72 47 | 3JW 3JW 0.677 0.803 0.811 167.5 208.7 206.37 48 | 3JW 3JW 0.895 0.95 0.94 198.3 208.7 211.12 49 | 3JW 3JW 0.706 0.832 0.823 173.68 208.7 211.11 50 | 3JW 3JW 0.767 0.87 0.866 181.58 208.7 209.73 51 | 3JW 3JW 0.967 0.985 0.981 205.66 208.7 209.73 52 | -------------------------------------------------------------------------------- /sample/ligand.mol: -------------------------------------------------------------------------------- 1 | 3JW 2 | OpenBabel01312112013D 3 | 4 | 43 46 0 0 0 0 0 0 0 0999 V2000 5 | 2.7150 0.4720 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 3.8840 0.2530 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 5.0840 0.8520 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | 5.0610 1.6020 1.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 9 | 2.7940 1.2440 1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 10 | -3.1260 3.5970 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | -2.5980 2.2350 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | -3.9640 1.2530 -0.1390 S 0 0 0 0 0 0 0 0 0 0 0 0 13 | -4.4250 1.8160 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 14 | -4.8750 0.8890 -1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 15 | -3.2620 -0.1780 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 16 | -2.6270 -0.7110 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | -3.0040 -1.4770 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | -1.8070 -1.6430 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | -1.6390 -3.0610 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | -0.9510 -3.8960 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | -0.4210 -4.5410 -0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 22 | -0.5550 -1.0590 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 23 | 0.4470 -0.5900 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | -0.1940 -0.9000 -1.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 25 | 0.9870 -0.3460 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 26 | 1.4270 -0.1340 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 27 | 3.9420 1.7790 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 28 | 4.2140 -0.4950 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29 | 5.5270 -0.3160 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 30 | 6.0580 0.4880 -0.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 31 | -3.5620 4.1210 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | -2.3050 4.1870 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | -3.8860 3.4540 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | -2.1620 1.7120 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | -1.8380 2.3780 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | -2.0200 0.0240 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | -3.3190 -1.2380 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | -3.7960 -2.2070 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | -2.7200 -1.3960 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | -1.0480 -3.0270 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 41 | -2.6200 -3.4850 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 42 | 0.4720 -0.5760 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 43 | 1.5330 -0.0970 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 44 | 3.9640 2.3940 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 45 | 3.5340 -1.0810 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 46 | 6.0820 -0.7420 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 47 | 6.9880 0.7590 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 48 | 1 5 2 0 0 0 0 49 | 1 2 1 0 0 0 0 50 | 1 22 1 0 0 0 0 51 | 2 3 2 0 0 0 0 52 | 2 24 1 0 0 0 0 53 | 3 4 1 0 0 0 0 54 | 3 26 1 0 0 0 0 55 | 4 23 2 0 0 0 0 56 | 5 23 1 0 0 0 0 57 | 6 7 1 0 0 0 0 58 | 6 27 1 0 0 0 0 59 | 6 28 1 0 0 0 0 60 | 6 29 1 0 0 0 0 61 | 7 8 1 0 0 0 0 62 | 7 30 1 0 0 0 0 63 | 7 31 1 0 0 0 0 64 | 8 11 1 0 0 0 0 65 | 8 9 2 0 0 0 0 66 | 8 10 2 0 0 0 0 67 | 11 12 1 0 0 0 0 68 | 11 13 1 0 0 0 0 69 | 12 14 1 0 0 0 0 70 | 12 32 1 0 0 0 0 71 | 12 33 1 0 0 0 0 72 | 13 14 1 0 0 0 0 73 | 13 34 1 0 0 0 0 74 | 13 35 1 0 0 0 0 75 | 14 18 1 0 0 0 0 76 | 14 15 1 0 0 0 0 77 | 15 16 1 0 0 0 0 78 | 15 36 1 0 0 0 0 79 | 15 37 1 0 0 0 0 80 | 16 17 3 0 0 0 0 81 | 18 19 1 0 0 0 0 82 | 18 20 1 0 0 0 0 83 | 19 22 2 0 0 0 0 84 | 19 38 1 0 0 0 0 85 | 20 21 2 0 0 0 0 86 | 21 22 1 0 0 0 0 87 | 21 39 1 0 0 0 0 88 | 23 40 1 0 0 0 0 89 | 24 25 2 0 0 0 0 90 | 24 41 1 0 0 0 0 91 | 25 26 1 0 0 0 0 92 | 25 42 1 0 0 0 0 93 | 26 43 1 0 0 0 0 94 | M END 95 | -------------------------------------------------------------------------------- /sample/gen_confs.sdf: -------------------------------------------------------------------------------- 1 | 3JW 2 | RDKit 3D 3 | 4 | 43 46 0 0 0 0 0 0 0 0999 V2000 5 | -3.4352 0.3986 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | -4.4863 0.4454 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | -5.5577 1.2550 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | -5.6865 1.9887 0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 9 | -3.5051 1.1389 1.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 10 | 6.3773 1.8809 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 5.2497 1.0406 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 4.2739 0.3010 -0.9084 S 0 0 0 0 0 6 0 0 0 0 0 0 13 | 5.0876 -0.6649 -1.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 14 | 3.5521 1.3427 -1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 15 | 3.1387 -0.5708 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 16 | 1.9911 0.0350 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 2.1607 -1.5273 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 1.2139 -1.2991 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 1.3451 -2.3483 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 0.7649 -1.8763 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 0.3249 -1.4599 3.9347 N 0 0 0 0 0 0 0 0 0 0 0 0 22 | -0.1821 -1.1314 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 23 | -1.0463 -0.1751 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | -0.7567 -2.0198 -0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 25 | -2.0104 -1.5714 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 26 | -2.2506 -0.4058 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 27 | -4.6115 1.8748 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 28 | -4.8081 -0.0983 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 29 | -6.0522 0.3752 -2.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 30 | -6.4963 1.1939 -1.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 31 | 5.9894 2.6901 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | 7.0500 1.2751 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | 6.9630 2.3263 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | 5.6508 0.2285 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | 4.5817 1.6607 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | 1.5774 0.9066 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | 2.2636 0.3223 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | 2.5726 -2.5338 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | 1.8071 -1.1671 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 0.8672 -3.2881 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 41 | 2.4014 -2.5878 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 42 | -0.7605 0.5821 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 43 | -2.6964 -2.1300 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 44 | -4.6378 2.4455 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 45 | -4.2006 -0.7566 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 46 | -6.6522 0.2070 -3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 47 | -7.3720 1.6969 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 48 | 1 5 1 0 49 | 1 2 2 0 50 | 1 22 1 0 51 | 2 3 1 0 52 | 2 24 1 0 53 | 3 4 2 0 54 | 3 26 1 0 55 | 4 23 1 0 56 | 5 23 2 0 57 | 6 7 1 0 58 | 7 8 1 0 59 | 8 11 1 0 60 | 8 9 2 0 61 | 8 10 2 0 62 | 11 12 1 0 63 | 11 13 1 0 64 | 12 14 1 0 65 | 13 14 1 0 66 | 14 18 1 0 67 | 14 15 1 0 68 | 15 16 1 0 69 | 16 17 3 0 70 | 18 19 1 0 71 | 18 20 1 0 72 | 19 22 2 0 73 | 20 21 2 0 74 | 21 22 1 0 75 | 24 25 2 0 76 | 25 26 1 0 77 | 6 27 1 0 78 | 6 28 1 0 79 | 6 29 1 0 80 | 7 30 1 0 81 | 7 31 1 0 82 | 12 32 1 0 83 | 12 33 1 0 84 | 13 34 1 0 85 | 13 35 1 0 86 | 15 36 1 0 87 | 15 37 1 0 88 | 19 38 1 0 89 | 21 39 1 0 90 | 23 40 1 0 91 | 24 41 1 0 92 | 25 42 1 0 93 | 26 43 1 0 94 | M END 95 | > (1) 96 | 42 97 | 98 | > (1) 99 | -67.77705907148206 100 | 101 | $$$$ 102 | 3JW 103 | RDKit 3D 104 | 105 | 43 46 0 0 0 0 0 0 0 0999 V2000 106 | -3.4372 0.3756 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 107 | -4.4936 0.4362 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 108 | -5.5682 1.2305 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 109 | -5.6956 1.9379 0.7658 N 0 0 0 0 0 0 0 0 0 0 0 0 110 | -3.5055 1.0897 1.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 111 | 6.3692 1.9181 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 112 | 5.2460 1.0614 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 113 | 4.2702 0.3460 -0.9189 S 0 0 0 0 0 6 0 0 0 0 0 0 114 | 5.0867 -0.5996 -1.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 115 | 3.5410 1.3992 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 116 | 3.1424 -0.5518 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 117 | 2.1671 -1.4992 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 118 | 1.9942 0.0310 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 119 | 1.2239 -1.3036 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 120 | 1.3653 -2.3764 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 121 | 0.7871 -1.9362 2.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 122 | 0.3482 -1.5446 3.8967 N 0 0 0 0 0 0 0 0 0 0 0 0 123 | -0.1749 -1.1338 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 124 | -1.0427 -0.1932 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 125 | -0.7478 -2.0061 -0.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 126 | -2.0047 -1.5628 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 127 | -2.2486 -0.4165 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 128 | -4.6154 1.8133 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 129 | -4.8190 -0.0805 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 130 | -6.0681 0.3930 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 131 | -6.5119 1.1858 -1.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 132 | 7.0422 1.3286 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 133 | 6.9558 2.3471 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 134 | 5.9767 2.7399 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 135 | 4.5769 1.6656 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 136 | 5.6517 0.2378 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 137 | 1.8080 -1.1186 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 138 | 2.5839 -2.5006 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 139 | 1.5739 0.9115 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 140 | 2.2690 0.2972 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 141 | 0.8917 -3.3118 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 142 | 2.4236 -2.6136 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 143 | -0.7583 0.5488 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 144 | -2.6901 -2.1111 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 145 | -4.6401 2.3631 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 146 | -4.2106 -0.7208 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 147 | -6.6719 0.2410 -3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 148 | -7.3906 1.6824 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 149 | 1 5 1 0 150 | 1 2 2 0 151 | 1 22 1 0 152 | 2 3 1 0 153 | 2 24 1 0 154 | 3 4 2 0 155 | 3 26 1 0 156 | 4 23 1 0 157 | 5 23 2 0 158 | 6 7 1 0 159 | 7 8 1 0 160 | 8 11 1 0 161 | 8 9 2 0 162 | 8 10 2 0 163 | 11 12 1 0 164 | 11 13 1 0 165 | 12 14 1 0 166 | 13 14 1 0 167 | 14 18 1 0 168 | 14 15 1 0 169 | 15 16 1 0 170 | 16 17 3 0 171 | 18 19 1 0 172 | 18 20 1 0 173 | 19 22 2 0 174 | 20 21 2 0 175 | 21 22 1 0 176 | 24 25 2 0 177 | 25 26 1 0 178 | 6 27 1 0 179 | 6 28 1 0 180 | 6 29 1 0 181 | 7 30 1 0 182 | 7 31 1 0 183 | 12 32 1 0 184 | 12 33 1 0 185 | 13 34 1 0 186 | 13 35 1 0 187 | 15 36 1 0 188 | 15 37 1 0 189 | 19 38 1 0 190 | 21 39 1 0 191 | 23 40 1 0 192 | 24 41 1 0 193 | 25 42 1 0 194 | 26 43 1 0 195 | M END 196 | > (2) 197 | 7 198 | 199 | > (2) 200 | -67.77692975277844 201 | 202 | $$$$ 203 | 3JW 204 | RDKit 3D 205 | 206 | 43 46 0 0 0 0 0 0 0 0999 V2000 207 | -3.5239 -0.4291 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 208 | -4.5107 0.4609 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 209 | -5.6546 -0.1281 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 210 | -5.9068 -1.4384 -1.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 211 | -3.7195 -1.7659 -0.4668 N 0 0 0 0 0 0 0 0 0 0 0 0 212 | 6.6287 1.0521 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 213 | 5.4806 0.7262 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 214 | 4.1984 -0.1925 -1.0001 S 0 0 0 0 0 6 0 0 0 0 0 0 215 | 3.5590 0.6686 -1.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 216 | 4.7137 -1.4944 -1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 217 | 3.0927 -0.4291 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 218 | 2.2190 0.6390 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 219 | 1.8662 -1.2826 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 220 | 1.1876 -0.4558 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 221 | 1.3179 -0.9529 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 222 | 0.5869 -2.2090 2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 223 | 0.0169 -3.2099 3.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 224 | -0.1844 -0.0157 0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 225 | -1.1365 -0.7691 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 226 | -0.6412 1.1788 1.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 227 | -1.9115 1.1911 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 228 | -2.2780 0.0085 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 229 | -4.8829 -2.1869 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 230 | -4.7086 1.8696 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 231 | -5.9536 2.0861 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 232 | -6.5176 0.8623 -1.6833 N 0 0 0 0 0 0 0 0 0 0 0 0 233 | 6.2875 1.6548 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 234 | 7.0822 0.1398 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 235 | 7.4030 1.6147 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 236 | 5.0325 1.6468 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 237 | 5.8319 0.1130 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 238 | 2.7012 1.1683 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 239 | 1.8974 1.3665 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 240 | 1.4320 -1.1962 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 241 | 2.0635 -2.3356 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 242 | 2.3725 -1.1224 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 243 | 0.9561 -0.1951 3.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 244 | -0.9489 -1.7761 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 245 | -2.5172 2.0586 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 246 | -5.0086 -3.2627 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 247 | -4.0192 2.6524 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 248 | -6.4800 2.9996 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 249 | -7.4238 0.6895 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 250 | 1 5 1 0 251 | 1 2 2 0 252 | 1 22 1 0 253 | 2 3 1 0 254 | 2 24 1 0 255 | 3 4 2 0 256 | 3 26 1 0 257 | 4 23 1 0 258 | 5 23 2 0 259 | 6 7 1 0 260 | 7 8 1 0 261 | 8 11 1 0 262 | 8 9 2 0 263 | 8 10 2 0 264 | 11 12 1 0 265 | 11 13 1 0 266 | 12 14 1 0 267 | 13 14 1 0 268 | 14 18 1 0 269 | 14 15 1 0 270 | 15 16 1 0 271 | 16 17 3 0 272 | 18 19 1 0 273 | 18 20 1 0 274 | 19 22 2 0 275 | 20 21 2 0 276 | 21 22 1 0 277 | 24 25 2 0 278 | 25 26 1 0 279 | 6 27 1 0 280 | 6 28 1 0 281 | 6 29 1 0 282 | 7 30 1 0 283 | 7 31 1 0 284 | 12 32 1 0 285 | 12 33 1 0 286 | 13 34 1 0 287 | 13 35 1 0 288 | 15 36 1 0 289 | 15 37 1 0 290 | 19 38 1 0 291 | 21 39 1 0 292 | 23 40 1 0 293 | 24 41 1 0 294 | 25 42 1 0 295 | 26 43 1 0 296 | M END 297 | > (3) 298 | 32 299 | 300 | > (3) 301 | -67.6393489774475 302 | 303 | $$$$ 304 | 3JW 305 | RDKit 3D 306 | 307 | 43 46 0 0 0 0 0 0 0 0999 V2000 308 | -3.5276 0.4129 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 309 | -4.6429 0.3790 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 310 | -5.7309 1.1360 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 311 | -5.8220 1.8881 0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 312 | -3.5595 1.1765 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 313 | 6.6625 1.4611 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 314 | 5.1915 1.3715 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 315 | 4.6350 -0.3274 -0.1074 S 0 0 0 0 0 6 0 0 0 0 0 0 316 | 4.6550 -0.8655 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 317 | 5.2779 -1.0126 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 318 | 3.0027 -0.1188 -0.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 319 | 1.9338 0.3356 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 320 | 2.1127 -1.2558 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 321 | 1.2261 -1.0392 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 322 | 1.4439 -2.0611 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 323 | 0.9039 -1.5818 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 324 | 0.4736 -1.1573 3.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 325 | -0.2011 -0.9431 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 326 | -1.0918 -0.0348 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 327 | -0.7707 -1.8557 -0.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 328 | -2.0516 -1.4769 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 329 | -2.3141 -0.3273 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 330 | -4.6890 1.8530 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 331 | -5.0245 -0.2122 -1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 332 | -6.3165 0.1824 -2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 333 | -6.7337 0.9984 -1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 334 | 6.8581 1.0238 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 335 | 6.9865 2.5061 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 336 | 7.2770 0.9259 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 337 | 4.5898 1.9024 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 338 | 5.0112 1.7994 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 339 | 2.3120 0.6105 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 340 | 1.4045 1.1980 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 341 | 1.6570 -1.0412 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 342 | 2.6308 -2.2179 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 343 | 2.5101 -2.2728 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 344 | 0.9798 -3.0199 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 345 | -0.8105 0.7319 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 346 | -2.7377 -2.0721 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 347 | -4.6827 2.4421 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 348 | -4.4269 -0.8511 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 349 | -6.9683 -0.0410 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 350 | -7.6334 1.4508 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 351 | 1 5 1 0 352 | 1 2 2 0 353 | 1 22 1 0 354 | 2 3 1 0 355 | 2 24 1 0 356 | 3 4 2 0 357 | 3 26 1 0 358 | 4 23 1 0 359 | 5 23 2 0 360 | 6 7 1 0 361 | 7 8 1 0 362 | 8 11 1 0 363 | 8 9 2 0 364 | 8 10 2 0 365 | 11 12 1 0 366 | 11 13 1 0 367 | 12 14 1 0 368 | 13 14 1 0 369 | 14 18 1 0 370 | 14 15 1 0 371 | 15 16 1 0 372 | 16 17 3 0 373 | 18 19 1 0 374 | 18 20 1 0 375 | 19 22 2 0 376 | 20 21 2 0 377 | 21 22 1 0 378 | 24 25 2 0 379 | 25 26 1 0 380 | 6 27 1 0 381 | 6 28 1 0 382 | 6 29 1 0 383 | 7 30 1 0 384 | 7 31 1 0 385 | 12 32 1 0 386 | 12 33 1 0 387 | 13 34 1 0 388 | 13 35 1 0 389 | 15 36 1 0 390 | 15 37 1 0 391 | 19 38 1 0 392 | 21 39 1 0 393 | 23 40 1 0 394 | 24 41 1 0 395 | 25 42 1 0 396 | 26 43 1 0 397 | M END 398 | > (4) 399 | 27 400 | 401 | > (4) 402 | -67.36539213213658 403 | 404 | $$$$ 405 | 3JW 406 | RDKit 3D 407 | 408 | 43 46 0 0 0 0 0 0 0 0999 V2000 409 | -3.5208 0.4803 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 410 | -4.7047 -0.2198 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 411 | -5.8272 0.2274 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 412 | -5.8940 1.2390 1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 413 | -3.5289 1.4992 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 414 | 6.4335 -0.6706 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 415 | 4.9554 -0.8375 1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 416 | 4.6054 -0.6074 0.1539 S 0 0 0 0 0 6 0 0 0 0 0 0 417 | 4.8270 0.7790 -0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 418 | 5.2098 -1.6843 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 419 | 2.9256 -0.8550 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 420 | 1.9123 0.1479 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 421 | 2.1405 -1.0236 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 422 | 1.3673 0.2894 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 423 | 1.8183 1.4797 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 424 | 1.3583 2.7460 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 425 | 0.9838 3.7214 -0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 426 | -0.0923 0.0723 -0.9593 N 0 0 0 0 0 0 0 0 0 0 0 0 427 | -1.0301 0.5547 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 428 | -0.6281 -0.5490 -2.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 429 | -1.9434 -0.4933 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 430 | -2.2611 0.1643 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 431 | -4.6974 1.8195 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 432 | -5.1376 -1.3279 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 433 | -6.4895 -1.5015 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 434 | -6.8950 -0.5461 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 435 | 7.0298 -1.3990 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 436 | 6.6304 -0.8140 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 437 | 6.7795 0.3293 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 438 | 4.3737 -0.0978 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 439 | 4.6250 -1.8442 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 440 | 2.3541 1.0460 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 441 | 1.2434 -0.3084 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 442 | 2.7612 -1.0285 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 443 | 1.5652 -1.9561 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 444 | 1.4479 1.3898 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 445 | 2.9099 1.5101 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 446 | -0.7715 1.1303 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 447 | -2.6099 -0.9219 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 448 | -4.6683 2.6481 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 449 | -4.5360 -1.9484 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 450 | -7.1919 -2.2218 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 451 | -7.8296 -0.4175 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 452 | 1 5 1 0 453 | 1 2 2 0 454 | 1 22 1 0 455 | 2 3 1 0 456 | 2 24 1 0 457 | 3 4 2 0 458 | 3 26 1 0 459 | 4 23 1 0 460 | 5 23 2 0 461 | 6 7 1 0 462 | 7 8 1 0 463 | 8 11 1 0 464 | 8 9 2 0 465 | 8 10 2 0 466 | 11 12 1 0 467 | 11 13 1 0 468 | 12 14 1 0 469 | 13 14 1 0 470 | 14 18 1 0 471 | 14 15 1 0 472 | 15 16 1 0 473 | 16 17 3 0 474 | 18 19 1 0 475 | 18 20 1 0 476 | 19 22 2 0 477 | 20 21 2 0 478 | 21 22 1 0 479 | 24 25 2 0 480 | 25 26 1 0 481 | 6 27 1 0 482 | 6 28 1 0 483 | 6 29 1 0 484 | 7 30 1 0 485 | 7 31 1 0 486 | 12 32 1 0 487 | 12 33 1 0 488 | 13 34 1 0 489 | 13 35 1 0 490 | 15 36 1 0 491 | 15 37 1 0 492 | 19 38 1 0 493 | 21 39 1 0 494 | 23 40 1 0 495 | 24 41 1 0 496 | 25 42 1 0 497 | 26 43 1 0 498 | M END 499 | > (5) 500 | 16 501 | 502 | > (5) 503 | -67.36539072219419 504 | 505 | $$$$ 506 | 3JW 507 | RDKit 3D 508 | 509 | 43 46 0 0 0 0 0 0 0 0999 V2000 510 | -3.6232 0.3684 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 511 | -4.5684 0.2317 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 512 | -5.7918 0.8477 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 513 | -6.1545 1.5526 0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 514 | -3.9315 1.0879 1.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 515 | 6.7513 0.4562 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 516 | 5.5513 -0.0760 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 517 | 4.2337 1.1315 -0.3206 S 0 0 0 0 0 6 0 0 0 0 0 0 518 | 4.6632 2.2583 0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 519 | 3.6901 1.3093 -1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 520 | 3.0723 0.2979 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 521 | 2.3008 -0.9007 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 522 | 1.7671 0.9129 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 523 | 1.1588 -0.5095 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 524 | 1.1911 -1.1229 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 525 | 0.9912 -2.5780 2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 526 | 0.8613 -3.7304 2.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 527 | -0.1759 -0.5873 0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 528 | -1.2268 0.2209 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 529 | -0.4992 -1.5509 -0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 530 | -1.7938 -1.3311 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 531 | -2.3052 -0.2210 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 532 | -5.1619 1.6262 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 533 | -4.6625 -0.3637 -2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 534 | -5.9257 -0.1109 -2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 535 | -6.6015 0.6235 -1.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 536 | 7.5468 -0.2945 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 537 | 7.1494 1.3583 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 538 | 6.4846 0.7123 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 539 | 5.8276 -0.3149 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 540 | 5.1600 -0.9713 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 541 | 2.0726 -0.8406 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 542 | 2.8235 -1.8390 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 543 | 1.8406 1.4763 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 544 | 1.3606 1.5637 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 545 | 0.4323 -0.6591 3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 546 | 2.1558 -0.9201 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 547 | -1.1407 1.0278 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 548 | -2.3067 -2.0044 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 549 | -5.3785 2.1884 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 550 | -3.8943 -0.9117 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 551 | -6.3961 -0.3830 -3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 552 | -7.5478 0.9690 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 553 | 1 5 1 0 554 | 1 2 2 0 555 | 1 22 1 0 556 | 2 3 1 0 557 | 2 24 1 0 558 | 3 4 2 0 559 | 3 26 1 0 560 | 4 23 1 0 561 | 5 23 2 0 562 | 6 7 1 0 563 | 7 8 1 0 564 | 8 11 1 0 565 | 8 9 2 0 566 | 8 10 2 0 567 | 11 12 1 0 568 | 11 13 1 0 569 | 12 14 1 0 570 | 13 14 1 0 571 | 14 18 1 0 572 | 14 15 1 0 573 | 15 16 1 0 574 | 16 17 3 0 575 | 18 19 1 0 576 | 18 20 1 0 577 | 19 22 2 0 578 | 20 21 2 0 579 | 21 22 1 0 580 | 24 25 2 0 581 | 25 26 1 0 582 | 6 27 1 0 583 | 6 28 1 0 584 | 6 29 1 0 585 | 7 30 1 0 586 | 7 31 1 0 587 | 12 32 1 0 588 | 12 33 1 0 589 | 13 34 1 0 590 | 13 35 1 0 591 | 15 36 1 0 592 | 15 37 1 0 593 | 19 38 1 0 594 | 21 39 1 0 595 | 23 40 1 0 596 | 24 41 1 0 597 | 25 42 1 0 598 | 26 43 1 0 599 | M END 600 | > (6) 601 | 24 602 | 603 | > (6) 604 | -66.66363603599136 605 | 606 | $$$$ 607 | 3JW 608 | RDKit 3D 609 | 610 | 43 46 0 0 0 0 0 0 0 0999 V2000 611 | -3.2942 0.6731 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 612 | -4.6172 0.2279 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 613 | -5.5713 1.0507 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 614 | -5.3607 2.2060 -1.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 615 | -3.0221 1.8283 -1.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 616 | 6.1035 0.2573 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 617 | 5.3330 1.4477 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 618 | 4.1563 1.0069 1.7407 S 0 0 0 0 0 6 0 0 0 0 0 0 619 | 4.8398 0.2665 2.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 620 | 3.3612 2.1757 2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 621 | 3.1486 -0.0773 0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0 622 | 2.0641 -0.8622 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 623 | 2.1461 0.2994 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 624 | 1.3305 -0.9702 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 625 | 1.6231 -2.2571 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 626 | 1.2411 -2.1401 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 627 | 0.9500 -2.0025 -3.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 628 | -0.1168 -0.7321 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 629 | -0.8788 0.0600 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 630 | -0.8357 -1.3990 1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 631 | -2.0808 -0.9507 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 632 | -2.1783 -0.0486 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 633 | -4.0557 2.5174 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 634 | -5.3283 -0.8860 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 635 | -6.6710 -0.6965 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 636 | -6.8032 0.4863 -0.8178 N 0 0 0 0 0 0 0 0 0 0 0 0 637 | 6.8307 0.5830 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 638 | 5.4378 -0.4725 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 639 | 6.6474 -0.2533 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 640 | 4.7822 1.9516 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 641 | 6.0188 2.1724 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 642 | 2.4306 -1.7971 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 643 | 1.5659 -0.2720 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 644 | 2.5813 0.3303 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 645 | 1.6714 1.2634 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 646 | 2.6929 -2.4965 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 647 | 1.1006 -3.1056 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 648 | -0.4634 0.6323 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 649 | -2.8602 -1.3031 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 650 | -3.8033 3.4388 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 651 | -4.9146 -1.7459 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 652 | -7.5373 -1.3014 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 653 | -7.6641 0.8949 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 654 | 1 5 1 0 655 | 1 2 2 0 656 | 1 22 1 0 657 | 2 3 1 0 658 | 2 24 1 0 659 | 3 4 2 0 660 | 3 26 1 0 661 | 4 23 1 0 662 | 5 23 2 0 663 | 6 7 1 0 664 | 7 8 1 0 665 | 8 11 1 0 666 | 8 9 2 0 667 | 8 10 2 0 668 | 11 12 1 0 669 | 11 13 1 0 670 | 12 14 1 0 671 | 13 14 1 0 672 | 14 18 1 0 673 | 14 15 1 0 674 | 15 16 1 0 675 | 16 17 3 0 676 | 18 19 1 0 677 | 18 20 1 0 678 | 19 22 2 0 679 | 20 21 2 0 680 | 21 22 1 0 681 | 24 25 2 0 682 | 25 26 1 0 683 | 6 27 1 0 684 | 6 28 1 0 685 | 6 29 1 0 686 | 7 30 1 0 687 | 7 31 1 0 688 | 12 32 1 0 689 | 12 33 1 0 690 | 13 34 1 0 691 | 13 35 1 0 692 | 15 36 1 0 693 | 15 37 1 0 694 | 19 38 1 0 695 | 21 39 1 0 696 | 23 40 1 0 697 | 24 41 1 0 698 | 25 42 1 0 699 | 26 43 1 0 700 | M END 701 | > (7) 702 | 29 703 | 704 | > (7) 705 | -66.6192677378986 706 | 707 | $$$$ 708 | 3JW 709 | RDKit 3D 710 | 711 | 43 46 0 0 0 0 0 0 0 0999 V2000 712 | -3.6230 -0.4441 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 713 | -4.5527 0.3851 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 714 | -5.7693 -0.2096 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 715 | -6.1384 -1.4765 -0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0 716 | -3.9356 -1.7419 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 717 | 6.7127 0.8866 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 718 | 5.5325 0.5376 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 719 | 4.2574 -0.3076 -1.0176 S 0 0 0 0 0 6 0 0 0 0 0 0 720 | 3.6889 0.6029 -1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 721 | 4.7410 -1.6153 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 722 | 3.0878 -0.5473 0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 723 | 2.2730 0.5426 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 724 | 1.8067 -1.2861 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 725 | 1.1582 -0.5026 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 726 | 1.1965 -1.2131 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 727 | 0.9388 -0.3003 3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 728 | 0.7620 0.4076 4.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 729 | -0.1886 -0.0115 0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 730 | -1.2215 -0.8110 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 731 | -0.5396 1.2761 0.9092 N 0 0 0 0 0 0 0 0 0 0 0 0 732 | -1.8325 1.2921 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 733 | -2.3155 0.0176 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 734 | -5.1592 -2.1733 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 735 | -4.6325 1.7269 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 736 | -5.8815 1.9058 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 737 | -6.5626 0.7214 -1.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 738 | 7.1614 -0.0124 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 739 | 6.4076 1.5359 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 740 | 7.4796 1.4063 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 741 | 5.8438 -0.1253 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 742 | 5.0923 1.4483 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 743 | 2.7709 0.9807 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 744 | 2.0342 1.3379 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 745 | 1.9120 -2.3665 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 746 | 1.4096 -1.0826 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 747 | 2.1784 -1.6772 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 748 | 0.4716 -2.0349 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 749 | -1.1132 -1.8790 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 750 | -2.3668 2.2321 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 751 | -5.3822 -3.2127 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 752 | -3.8622 2.4861 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 753 | -6.3387 2.7663 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 754 | -7.5014 0.5347 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 755 | 1 5 1 0 756 | 1 2 2 0 757 | 1 22 1 0 758 | 2 3 1 0 759 | 2 24 1 0 760 | 3 4 2 0 761 | 3 26 1 0 762 | 4 23 1 0 763 | 5 23 2 0 764 | 6 7 1 0 765 | 7 8 1 0 766 | 8 11 1 0 767 | 8 9 2 0 768 | 8 10 2 0 769 | 11 12 1 0 770 | 11 13 1 0 771 | 12 14 1 0 772 | 13 14 1 0 773 | 14 18 1 0 774 | 14 15 1 0 775 | 15 16 1 0 776 | 16 17 3 0 777 | 18 19 1 0 778 | 18 20 1 0 779 | 19 22 2 0 780 | 20 21 2 0 781 | 21 22 1 0 782 | 24 25 2 0 783 | 25 26 1 0 784 | 6 27 1 0 785 | 6 28 1 0 786 | 6 29 1 0 787 | 7 30 1 0 788 | 7 31 1 0 789 | 12 32 1 0 790 | 12 33 1 0 791 | 13 34 1 0 792 | 13 35 1 0 793 | 15 36 1 0 794 | 15 37 1 0 795 | 19 38 1 0 796 | 21 39 1 0 797 | 23 40 1 0 798 | 24 41 1 0 799 | 25 42 1 0 800 | 26 43 1 0 801 | M END 802 | > (8) 803 | 26 804 | 805 | > (8) 806 | -66.60203240009278 807 | 808 | $$$$ 809 | 3JW 810 | RDKit 3D 811 | 812 | 43 46 0 0 0 0 0 0 0 0999 V2000 813 | -3.6124 -0.4570 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 814 | -4.5959 0.3696 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 815 | -5.7886 -0.2618 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 816 | -6.0903 -1.5585 -1.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 817 | -3.8567 -1.7843 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 818 | 6.8100 0.7536 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 819 | 5.5826 0.4770 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 820 | 4.2926 -0.3038 -0.9860 S 0 0 0 0 0 6 0 0 0 0 0 0 821 | 4.7269 -1.6299 -1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 822 | 3.7877 0.6344 -1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 823 | 3.0945 -0.5007 0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0 824 | 2.2661 0.6068 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 825 | 1.8187 -1.2494 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 826 | 1.1502 -0.4348 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 827 | 1.1720 -1.1079 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 828 | 0.9065 -0.1629 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 829 | 0.7239 0.5734 4.4164 N 0 0 0 0 0 0 0 0 0 0 0 0 830 | -0.1939 0.0392 0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0 831 | -1.2051 -0.7726 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 832 | -0.5730 1.3140 0.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 833 | -1.8651 1.3060 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 834 | -2.3182 0.0326 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 835 | -5.0644 -2.2489 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 836 | -4.7553 1.7340 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 837 | -6.0265 1.8904 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 838 | -6.6418 0.6674 -1.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 839 | 7.1749 -0.1609 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 840 | 6.5882 1.4809 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 841 | 7.6153 1.1567 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 842 | 5.8323 -0.1994 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 843 | 5.1821 1.4097 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 844 | 2.0321 1.3761 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 845 | 2.7481 1.0742 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 846 | 1.9196 -2.3239 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 847 | 1.4387 -1.0766 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 848 | 2.1505 -1.5718 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 849 | 0.4421 -1.9266 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 850 | -1.0721 -1.8339 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 851 | -2.4191 2.2314 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 852 | -5.2273 -3.3114 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 853 | -4.0285 2.5288 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 854 | -6.5414 2.7628 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 855 | -7.5798 0.4578 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 856 | 1 5 1 0 857 | 1 2 2 0 858 | 1 22 1 0 859 | 2 3 1 0 860 | 2 24 1 0 861 | 3 4 2 0 862 | 3 26 1 0 863 | 4 23 1 0 864 | 5 23 2 0 865 | 6 7 1 0 866 | 7 8 1 0 867 | 8 11 1 0 868 | 8 9 2 0 869 | 8 10 2 0 870 | 11 12 1 0 871 | 11 13 1 0 872 | 12 14 1 0 873 | 13 14 1 0 874 | 14 18 1 0 875 | 14 15 1 0 876 | 15 16 1 0 877 | 16 17 3 0 878 | 18 19 1 0 879 | 18 20 1 0 880 | 19 22 2 0 881 | 20 21 2 0 882 | 21 22 1 0 883 | 24 25 2 0 884 | 25 26 1 0 885 | 6 27 1 0 886 | 6 28 1 0 887 | 6 29 1 0 888 | 7 30 1 0 889 | 7 31 1 0 890 | 12 32 1 0 891 | 12 33 1 0 892 | 13 34 1 0 893 | 13 35 1 0 894 | 15 36 1 0 895 | 15 37 1 0 896 | 19 38 1 0 897 | 21 39 1 0 898 | 23 40 1 0 899 | 24 41 1 0 900 | 25 42 1 0 901 | 26 43 1 0 902 | M END 903 | > (9) 904 | 6 905 | 906 | > (9) 907 | -66.54503354797237 908 | 909 | $$$$ 910 | 3JW 911 | RDKit 3D 912 | 913 | 43 46 0 0 0 0 0 0 0 0999 V2000 914 | -3.3634 0.2280 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 915 | -4.6480 0.3157 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 916 | -5.6876 0.3609 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 917 | -5.5911 0.3255 -2.6242 N 0 0 0 0 0 0 0 0 0 0 0 0 918 | -3.2084 0.1730 -2.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 919 | 6.1916 -0.0082 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 920 | 5.5598 1.2935 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 921 | 4.3541 1.0737 -0.8377 S 0 0 0 0 0 6 0 0 0 0 0 0 922 | 4.9616 0.3365 -1.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 923 | 3.6943 2.3410 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 924 | 3.2252 0.0516 -0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 925 | 2.2764 0.4570 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 926 | 2.0548 -0.5357 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 927 | 1.3076 -0.6634 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 928 | 1.4463 -1.9691 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 929 | 0.7658 -3.0745 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 930 | 0.2301 -3.9319 0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 931 | -0.0839 -0.1754 0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 932 | -0.9746 -0.3706 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 933 | -0.6239 0.4304 1.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 934 | -1.8795 0.6837 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 935 | -2.1676 0.1909 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 936 | -4.3142 0.2252 -3.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 937 | -5.2565 0.3554 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 938 | -6.6223 0.4417 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 939 | -6.8687 0.4464 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 940 | 6.6847 -0.5171 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 941 | 5.4463 -0.6927 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 942 | 6.9425 0.1828 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 943 | 5.0596 1.7971 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 944 | 6.3243 1.9690 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 945 | 1.9261 1.4885 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 946 | 2.7076 0.3415 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 947 | 2.3076 -1.4691 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 948 | 1.6375 0.1719 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 949 | 2.5046 -2.2337 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 950 | 1.0449 -1.8614 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 951 | -0.7127 -0.8778 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 952 | -2.5269 1.2207 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 953 | -4.1538 0.1824 -4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 954 | -4.7617 0.3137 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 955 | -7.4353 0.4912 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 956 | -7.7737 0.4918 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 957 | 1 5 1 0 958 | 1 2 2 0 959 | 1 22 1 0 960 | 2 3 1 0 961 | 2 24 1 0 962 | 3 4 2 0 963 | 3 26 1 0 964 | 4 23 1 0 965 | 5 23 2 0 966 | 6 7 1 0 967 | 7 8 1 0 968 | 8 11 1 0 969 | 8 9 2 0 970 | 8 10 2 0 971 | 11 12 1 0 972 | 11 13 1 0 973 | 12 14 1 0 974 | 13 14 1 0 975 | 14 18 1 0 976 | 14 15 1 0 977 | 15 16 1 0 978 | 16 17 3 0 979 | 18 19 1 0 980 | 18 20 1 0 981 | 19 22 2 0 982 | 20 21 2 0 983 | 21 22 1 0 984 | 24 25 2 0 985 | 25 26 1 0 986 | 6 27 1 0 987 | 6 28 1 0 988 | 6 29 1 0 989 | 7 30 1 0 990 | 7 31 1 0 991 | 12 32 1 0 992 | 12 33 1 0 993 | 13 34 1 0 994 | 13 35 1 0 995 | 15 36 1 0 996 | 15 37 1 0 997 | 19 38 1 0 998 | 21 39 1 0 999 | 23 40 1 0 1000 | 24 41 1 0 1001 | 25 42 1 0 1002 | 26 43 1 0 1003 | M END 1004 | > (10) 1005 | 23 1006 | 1007 | > (10) 1008 | -66.51507434762676 1009 | 1010 | $$$$ 1011 | 3JW 1012 | RDKit 3D 1013 | 1014 | 43 46 0 0 0 0 0 0 0 0999 V2000 1015 | -3.4155 0.3850 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 1016 | -4.5140 0.3311 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1017 | -5.6090 1.0985 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 1018 | -5.7207 1.8770 0.7631 N 0 0 0 0 0 0 0 0 0 0 0 0 1019 | -3.4676 1.1742 1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 1020 | 5.9841 0.5927 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 1021 | 5.2291 1.5166 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1022 | 4.2342 0.6393 -1.2850 S 0 0 0 0 0 6 0 0 0 0 0 0 1023 | 3.4286 1.6042 -2.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 1024 | 5.0696 -0.3108 -1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 1025 | 3.1862 -0.2405 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 1026 | 2.0466 0.3409 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1027 | 2.2322 -1.2741 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1028 | 1.3376 -1.0391 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1029 | 1.5842 -2.0254 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1030 | 1.0462 -1.5236 2.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 1031 | 0.6369 -1.0831 3.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 1032 | -0.0868 -0.9679 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 1033 | -0.9787 -0.0387 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1034 | -0.6530 -1.9243 -0.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 1035 | -1.9343 -1.5498 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1036 | -2.1997 -0.3637 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1037 | -4.6011 1.8591 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 1038 | -4.8708 -0.2898 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 1039 | -6.1565 0.0986 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 1040 | -6.5930 0.9398 -1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 1041 | 6.6008 1.1754 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1042 | 6.6426 -0.0813 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1043 | 5.3011 -0.0219 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1044 | 4.5641 2.1833 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1045 | 5.9299 2.1337 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1046 | 2.3536 0.6923 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1047 | 1.5603 1.1626 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1048 | 1.8105 -0.9784 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1049 | 2.6918 -2.2622 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1050 | 2.6600 -2.1999 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1051 | 1.1438 -3.0027 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1052 | -0.6988 0.7662 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1053 | -2.6193 -2.1735 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1054 | -4.6113 2.4713 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1055 | -4.2597 -0.9432 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1056 | -6.7913 -0.1438 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1057 | -7.4930 1.3958 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 1058 | 1 5 1 0 1059 | 1 2 2 0 1060 | 1 22 1 0 1061 | 2 3 1 0 1062 | 2 24 1 0 1063 | 3 4 2 0 1064 | 3 26 1 0 1065 | 4 23 1 0 1066 | 5 23 2 0 1067 | 6 7 1 0 1068 | 7 8 1 0 1069 | 8 11 1 0 1070 | 8 9 2 0 1071 | 8 10 2 0 1072 | 11 12 1 0 1073 | 11 13 1 0 1074 | 12 14 1 0 1075 | 13 14 1 0 1076 | 14 18 1 0 1077 | 14 15 1 0 1078 | 15 16 1 0 1079 | 16 17 3 0 1080 | 18 19 1 0 1081 | 18 20 1 0 1082 | 19 22 2 0 1083 | 20 21 2 0 1084 | 21 22 1 0 1085 | 24 25 2 0 1086 | 25 26 1 0 1087 | 6 27 1 0 1088 | 6 28 1 0 1089 | 6 29 1 0 1090 | 7 30 1 0 1091 | 7 31 1 0 1092 | 12 32 1 0 1093 | 12 33 1 0 1094 | 13 34 1 0 1095 | 13 35 1 0 1096 | 15 36 1 0 1097 | 15 37 1 0 1098 | 19 38 1 0 1099 | 21 39 1 0 1100 | 23 40 1 0 1101 | 24 41 1 0 1102 | 25 42 1 0 1103 | 26 43 1 0 1104 | M END 1105 | > (11) 1106 | 0 1107 | 1108 | > (11) 1109 | -66.49147836169699 1110 | 1111 | $$$$ 1112 | 3JW 1113 | RDKit 3D 1114 | 1115 | 43 46 0 0 0 0 0 0 0 0999 V2000 1116 | -3.6421 -0.4550 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1117 | -4.6090 0.3701 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1118 | -5.7648 -0.2730 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1119 | -6.0441 -1.5814 -1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 1120 | -3.8654 -1.7904 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 1121 | 6.7107 0.7014 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 1122 | 5.5048 0.4731 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1123 | 4.1375 -0.2155 -0.9496 S 0 0 0 0 0 6 0 0 0 0 0 0 1124 | 3.6454 0.7757 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 1125 | 4.4833 -1.5517 -1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 1126 | 2.9800 -0.3713 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 1127 | 2.1330 0.7377 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 1128 | 1.7494 -1.2096 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1129 | 1.0689 -0.3206 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1130 | 1.0547 -0.7970 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 1131 | 2.3840 -1.1536 3.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1132 | 3.4317 -1.4247 3.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 1133 | -0.2881 0.1073 0.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 1134 | -1.2517 -0.7202 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 1135 | -0.7399 1.3453 1.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 1136 | -2.0106 1.3125 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1137 | -2.3889 0.0502 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1138 | -5.0369 -2.2678 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 1139 | -4.7752 1.7464 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1140 | -6.0146 1.8948 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1141 | -6.6053 0.6591 -1.8843 N 0 0 0 0 0 0 0 0 0 0 0 0 1142 | 7.0522 -0.2365 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1143 | 6.4746 1.3948 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1144 | 7.5370 1.1232 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1145 | 5.7498 -0.2309 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1146 | 5.1689 1.4191 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1147 | 1.8360 1.4468 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1148 | 2.6209 1.2847 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1149 | 1.3278 -1.1649 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1150 | 1.9197 -2.2549 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 1151 | 0.3964 -1.6693 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1152 | 0.6372 -0.0156 3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1153 | -1.0690 -1.7646 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1154 | -2.6092 2.2078 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 1155 | -5.1862 -3.3390 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1156 | -4.0682 2.5504 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1157 | -6.5202 2.7664 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1158 | -7.5144 0.4407 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1159 | 1 5 1 0 1160 | 1 2 2 0 1161 | 1 22 1 0 1162 | 2 3 1 0 1163 | 2 24 1 0 1164 | 3 4 2 0 1165 | 3 26 1 0 1166 | 4 23 1 0 1167 | 5 23 2 0 1168 | 6 7 1 0 1169 | 7 8 1 0 1170 | 8 11 1 0 1171 | 8 9 2 0 1172 | 8 10 2 0 1173 | 11 12 1 0 1174 | 11 13 1 0 1175 | 12 14 1 0 1176 | 13 14 1 0 1177 | 14 18 1 0 1178 | 14 15 1 0 1179 | 15 16 1 0 1180 | 16 17 3 0 1181 | 18 19 1 0 1182 | 18 20 1 0 1183 | 19 22 2 0 1184 | 20 21 2 0 1185 | 21 22 1 0 1186 | 24 25 2 0 1187 | 25 26 1 0 1188 | 6 27 1 0 1189 | 6 28 1 0 1190 | 6 29 1 0 1191 | 7 30 1 0 1192 | 7 31 1 0 1193 | 12 32 1 0 1194 | 12 33 1 0 1195 | 13 34 1 0 1196 | 13 35 1 0 1197 | 15 36 1 0 1198 | 15 37 1 0 1199 | 19 38 1 0 1200 | 21 39 1 0 1201 | 23 40 1 0 1202 | 24 41 1 0 1203 | 25 42 1 0 1204 | 26 43 1 0 1205 | M END 1206 | > (12) 1207 | 15 1208 | 1209 | > (12) 1210 | -66.39783608072318 1211 | 1212 | $$$$ 1213 | 3JW 1214 | RDKit 3D 1215 | 1216 | 43 46 0 0 0 0 0 0 0 0999 V2000 1217 | -3.3825 0.3903 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1218 | -4.4650 0.4286 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 1219 | -5.5571 1.1760 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1220 | -5.6796 1.8582 0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 1221 | -3.4462 1.0820 1.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 1222 | 5.2720 2.0329 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 1223 | 5.3629 1.2148 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 1224 | 4.7699 -0.4598 0.1863 S 0 0 0 0 0 6 0 0 0 0 0 0 1225 | 5.4522 -1.0745 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 1226 | 4.7381 -1.0982 1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 1227 | 3.1576 -0.2073 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 1228 | 2.0616 0.2029 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 1229 | 2.2696 -1.3016 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 1230 | 1.3391 -1.1504 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 1231 | 1.5004 -2.2441 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1232 | 0.9186 -1.8381 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1233 | 0.4570 -1.4700 3.7761 N 0 0 0 0 0 0 0 0 0 0 0 0 1234 | -0.0712 -1.0070 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 1235 | -0.9670 -0.1169 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1236 | -0.6225 -1.8571 -0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 1237 | -1.8950 -1.4545 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 1238 | -2.1705 -0.3519 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1239 | -4.5754 1.7588 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1240 | -4.8074 -0.0767 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1241 | -6.0819 0.3565 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1242 | -6.5259 1.1135 -1.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 1243 | 5.8422 1.5691 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1244 | 5.6743 3.0368 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 1245 | 4.2358 2.1366 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1246 | 6.4046 1.1367 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1247 | 4.7855 1.6748 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1248 | 2.4073 0.4071 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1249 | 1.5607 1.0994 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1250 | 2.7771 -2.2660 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1251 | 1.8541 -1.0195 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 1252 | 1.0336 -3.1767 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1253 | 2.5579 -2.4805 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1254 | -0.7020 0.5987 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1255 | -2.5667 -1.9998 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1256 | -4.5955 2.2889 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1257 | -4.1952 -0.6841 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1258 | -6.7045 0.1971 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1259 | -7.4214 1.5751 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1260 | 1 5 1 0 1261 | 1 2 2 0 1262 | 1 22 1 0 1263 | 2 3 1 0 1264 | 2 24 1 0 1265 | 3 4 2 0 1266 | 3 26 1 0 1267 | 4 23 1 0 1268 | 5 23 2 0 1269 | 6 7 1 0 1270 | 7 8 1 0 1271 | 8 11 1 0 1272 | 8 9 2 0 1273 | 8 10 2 0 1274 | 11 12 1 0 1275 | 11 13 1 0 1276 | 12 14 1 0 1277 | 13 14 1 0 1278 | 14 18 1 0 1279 | 14 15 1 0 1280 | 15 16 1 0 1281 | 16 17 3 0 1282 | 18 19 1 0 1283 | 18 20 1 0 1284 | 19 22 2 0 1285 | 20 21 2 0 1286 | 21 22 1 0 1287 | 24 25 2 0 1288 | 25 26 1 0 1289 | 6 27 1 0 1290 | 6 28 1 0 1291 | 6 29 1 0 1292 | 7 30 1 0 1293 | 7 31 1 0 1294 | 12 32 1 0 1295 | 12 33 1 0 1296 | 13 34 1 0 1297 | 13 35 1 0 1298 | 15 36 1 0 1299 | 15 37 1 0 1300 | 19 38 1 0 1301 | 21 39 1 0 1302 | 23 40 1 0 1303 | 24 41 1 0 1304 | 25 42 1 0 1305 | 26 43 1 0 1306 | M END 1307 | > (13) 1308 | 21 1309 | 1310 | > (13) 1311 | -66.00730035496153 1312 | 1313 | $$$$ 1314 | 3JW 1315 | RDKit 3D 1316 | 1317 | 43 46 0 0 0 0 0 0 0 0999 V2000 1318 | -3.6611 0.5662 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 1319 | -4.1388 0.3009 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 1320 | -5.5195 0.3442 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 1321 | -6.4273 0.6168 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 1322 | -4.5337 0.8740 1.6346 N 0 0 0 0 0 0 0 0 0 0 0 0 1323 | 6.0394 -0.2564 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1324 | 5.3497 0.9778 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 1325 | 3.8283 0.6054 -1.5695 S 0 0 0 0 0 6 0 0 0 0 0 0 1326 | 3.1675 1.8512 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 1327 | 4.0912 -0.3893 -2.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 1328 | 2.9104 -0.1403 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 1329 | 2.3233 0.5577 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 1330 | 1.5589 -0.7368 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1331 | 1.2052 -0.5200 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 1332 | 1.4744 -1.6628 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 1333 | 0.5906 -2.8047 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 1334 | -0.1140 -3.6902 1.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 1335 | -0.1135 0.1029 1.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 1336 | -1.2652 -0.2146 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 1337 | -0.3004 0.9765 2.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 1338 | -1.6061 1.2544 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1339 | -2.2601 0.5630 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 1340 | -5.8466 0.8737 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1341 | -3.6133 0.0039 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 1342 | -4.6753 -0.1439 -2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 1343 | -5.8276 0.0611 -2.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 1344 | 6.9781 0.0203 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1345 | 5.4152 -0.7729 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1346 | 6.2705 -0.9661 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1347 | 5.1114 1.6829 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1348 | 5.9972 1.4874 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1349 | 2.0074 1.5798 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1350 | 3.0087 0.5836 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1351 | 1.6194 -1.7725 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 1352 | 0.9888 -0.1474 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1353 | 1.3487 -1.3277 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1354 | 2.5144 -2.0018 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1355 | -1.2855 -0.9641 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1356 | -2.0395 1.9446 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1357 | -6.5184 1.1110 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1358 | -2.5719 -0.0855 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1359 | -4.7097 -0.3699 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1360 | -6.7709 0.0275 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1361 | 1 5 1 0 1362 | 1 2 2 0 1363 | 1 22 1 0 1364 | 2 3 1 0 1365 | 2 24 1 0 1366 | 3 4 2 0 1367 | 3 26 1 0 1368 | 4 23 1 0 1369 | 5 23 2 0 1370 | 6 7 1 0 1371 | 7 8 1 0 1372 | 8 11 1 0 1373 | 8 9 2 0 1374 | 8 10 2 0 1375 | 11 12 1 0 1376 | 11 13 1 0 1377 | 12 14 1 0 1378 | 13 14 1 0 1379 | 14 18 1 0 1380 | 14 15 1 0 1381 | 15 16 1 0 1382 | 16 17 3 0 1383 | 18 19 1 0 1384 | 18 20 1 0 1385 | 19 22 2 0 1386 | 20 21 2 0 1387 | 21 22 1 0 1388 | 24 25 2 0 1389 | 25 26 1 0 1390 | 6 27 1 0 1391 | 6 28 1 0 1392 | 6 29 1 0 1393 | 7 30 1 0 1394 | 7 31 1 0 1395 | 12 32 1 0 1396 | 12 33 1 0 1397 | 13 34 1 0 1398 | 13 35 1 0 1399 | 15 36 1 0 1400 | 15 37 1 0 1401 | 19 38 1 0 1402 | 21 39 1 0 1403 | 23 40 1 0 1404 | 24 41 1 0 1405 | 25 42 1 0 1406 | 26 43 1 0 1407 | M END 1408 | > (14) 1409 | 18 1410 | 1411 | > (14) 1412 | -66.00632304230986 1413 | 1414 | $$$$ 1415 | 3JW 1416 | RDKit 3D 1417 | 1418 | 43 46 0 0 0 0 0 0 0 0999 V2000 1419 | -3.5788 0.2197 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1420 | -4.6373 -0.3370 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1421 | -5.8127 -0.5338 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1422 | -6.0340 -0.2548 1.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 1423 | -3.7422 0.5057 1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 1424 | 6.2049 -2.0703 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1425 | 5.1625 -0.9852 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1426 | 4.0782 -1.3478 -0.1360 S 0 0 0 0 0 6 0 0 0 0 0 0 1427 | 3.2694 -2.5024 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 1428 | 4.8367 -1.2800 -1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1429 | 3.0621 0.0012 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 1430 | 1.8532 0.1508 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 1431 | 2.2460 0.4785 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1432 | 1.2768 1.1680 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1433 | 1.4604 2.6621 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1434 | 2.8065 3.0191 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1435 | 3.8583 3.2979 0.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 1436 | -0.1311 0.8870 -0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0 1437 | -1.1193 0.6156 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1438 | -0.5894 1.0519 -1.8536 N 0 0 0 0 0 0 0 0 0 0 0 0 1439 | -1.8982 0.8027 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 1440 | -2.2914 0.5082 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 1441 | -4.9433 0.2576 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1442 | -4.8901 -0.8113 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 1443 | -6.1958 -1.2547 -1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 1444 | -6.7445 -1.0772 -0.6877 N 0 0 0 0 0 0 0 0 0 0 0 0 1445 | 6.8260 -2.1739 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1446 | 5.7346 -3.0397 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1447 | 6.8589 -1.8325 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1448 | 5.6444 -0.0246 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1449 | 4.5431 -0.8997 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1450 | 2.0874 0.5398 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1451 | 1.3067 -0.7935 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1452 | 2.8057 1.1387 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1453 | 1.8396 -0.3605 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1454 | 1.2471 3.2222 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1455 | 0.7390 3.0089 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 1456 | -0.9293 0.5129 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1457 | -2.5086 0.8707 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1458 | -5.0429 0.5028 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1459 | -4.1980 -0.8422 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1460 | -6.7753 -1.6862 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1461 | -7.6852 -1.3146 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1462 | 1 5 1 0 1463 | 1 2 2 0 1464 | 1 22 1 0 1465 | 2 3 1 0 1466 | 2 24 1 0 1467 | 3 4 2 0 1468 | 3 26 1 0 1469 | 4 23 1 0 1470 | 5 23 2 0 1471 | 6 7 1 0 1472 | 7 8 1 0 1473 | 8 11 1 0 1474 | 8 9 2 0 1475 | 8 10 2 0 1476 | 11 12 1 0 1477 | 11 13 1 0 1478 | 12 14 1 0 1479 | 13 14 1 0 1480 | 14 18 1 0 1481 | 14 15 1 0 1482 | 15 16 1 0 1483 | 16 17 3 0 1484 | 18 19 1 0 1485 | 18 20 1 0 1486 | 19 22 2 0 1487 | 20 21 2 0 1488 | 21 22 1 0 1489 | 24 25 2 0 1490 | 25 26 1 0 1491 | 6 27 1 0 1492 | 6 28 1 0 1493 | 6 29 1 0 1494 | 7 30 1 0 1495 | 7 31 1 0 1496 | 12 32 1 0 1497 | 12 33 1 0 1498 | 13 34 1 0 1499 | 13 35 1 0 1500 | 15 36 1 0 1501 | 15 37 1 0 1502 | 19 38 1 0 1503 | 21 39 1 0 1504 | 23 40 1 0 1505 | 24 41 1 0 1506 | 25 42 1 0 1507 | 26 43 1 0 1508 | M END 1509 | > (15) 1510 | 39 1511 | 1512 | > (15) 1513 | -65.95908668036358 1514 | 1515 | $$$$ 1516 | 3JW 1517 | RDKit 3D 1518 | 1519 | 43 46 0 0 0 0 0 0 0 0999 V2000 1520 | -3.4751 0.6358 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1521 | -4.7736 0.1482 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1522 | -5.7933 1.0679 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1523 | -5.6663 2.3540 0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 1524 | -3.2892 1.9369 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 1525 | 6.3962 0.9414 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1526 | 5.3304 0.6880 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1527 | 4.0651 -0.4157 1.6993 S 0 0 0 0 0 6 0 0 0 0 0 0 1528 | 3.3197 0.2546 2.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 1529 | 4.6417 -1.7266 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 1530 | 3.0564 -0.5102 0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 1531 | 1.9818 0.4676 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1532 | 2.0800 -1.6183 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1533 | 1.2648 -0.6552 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1534 | 1.4835 -0.7562 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1535 | 2.8828 -0.5605 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 1536 | 3.9805 -0.3740 -3.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 1537 | -0.1790 -0.7375 -0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 1538 | -1.0281 0.3302 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1539 | -0.8116 -1.9198 -0.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 1540 | -2.0866 -1.5783 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1541 | -2.2937 -0.1827 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1542 | -4.3790 2.7064 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1543 | -5.4119 -1.0675 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 1544 | -6.7753 -0.8551 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1545 | -6.9918 0.4466 -0.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 1546 | 7.1614 1.6185 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1547 | 5.9656 1.3947 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1548 | 6.8852 0.0086 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1549 | 5.7712 0.2242 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1550 | 4.8439 1.6265 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 1551 | 1.4578 0.8389 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1552 | 2.3529 1.3194 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1553 | 1.5965 -1.9425 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1554 | 2.5353 -2.4829 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1555 | 1.1430 -1.7334 -2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1556 | 0.8759 -0.0018 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1557 | -0.6865 1.3511 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1558 | -2.8047 -2.3689 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1559 | -4.1943 3.7381 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1560 | -4.9400 -2.0031 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1561 | -7.6043 -1.5125 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1562 | -7.8873 0.9047 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1563 | 1 5 1 0 1564 | 1 2 2 0 1565 | 1 22 1 0 1566 | 2 3 1 0 1567 | 2 24 1 0 1568 | 3 4 2 0 1569 | 3 26 1 0 1570 | 4 23 1 0 1571 | 5 23 2 0 1572 | 6 7 1 0 1573 | 7 8 1 0 1574 | 8 11 1 0 1575 | 8 9 2 0 1576 | 8 10 2 0 1577 | 11 12 1 0 1578 | 11 13 1 0 1579 | 12 14 1 0 1580 | 13 14 1 0 1581 | 14 18 1 0 1582 | 14 15 1 0 1583 | 15 16 1 0 1584 | 16 17 3 0 1585 | 18 19 1 0 1586 | 18 20 1 0 1587 | 19 22 2 0 1588 | 20 21 2 0 1589 | 21 22 1 0 1590 | 24 25 2 0 1591 | 25 26 1 0 1592 | 6 27 1 0 1593 | 6 28 1 0 1594 | 6 29 1 0 1595 | 7 30 1 0 1596 | 7 31 1 0 1597 | 12 32 1 0 1598 | 12 33 1 0 1599 | 13 34 1 0 1600 | 13 35 1 0 1601 | 15 36 1 0 1602 | 15 37 1 0 1603 | 19 38 1 0 1604 | 21 39 1 0 1605 | 23 40 1 0 1606 | 24 41 1 0 1607 | 25 42 1 0 1608 | 26 43 1 0 1609 | M END 1610 | > (16) 1611 | 20 1612 | 1613 | > (16) 1614 | -65.69563705724796 1615 | 1616 | $$$$ 1617 | 3JW 1618 | RDKit 3D 1619 | 1620 | 43 46 0 0 0 0 0 0 0 0999 V2000 1621 | -3.4068 0.6445 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1622 | -4.5890 0.1294 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1623 | -5.7366 0.8672 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1624 | -5.8298 2.0006 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 1625 | -3.4457 1.7809 0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 1626 | 5.9726 -0.2790 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1627 | 5.8495 0.7341 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1628 | 4.2782 1.5847 0.2704 S 0 0 0 0 0 6 0 0 0 0 0 0 1629 | 3.9797 2.0943 -1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 1630 | 4.2734 2.4569 1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 1631 | 3.1897 0.3253 0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 1632 | 2.4395 -0.4576 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1633 | 1.8684 0.5668 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1634 | 1.3124 -0.7075 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1635 | 1.4343 -2.0296 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 1636 | 0.5669 -2.0623 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 1637 | -0.1165 -2.0565 3.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 1638 | -0.0167 -0.5366 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 1639 | -1.0540 0.1687 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1640 | -0.3438 -1.1876 -1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 1641 | -1.6103 -0.8184 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 1642 | -2.1196 0.0161 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1643 | -4.6364 2.3840 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 1644 | -5.0067 -0.9969 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 1645 | -6.3691 -0.8976 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1646 | -6.7980 0.2420 -1.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 1647 | 5.2862 -1.1168 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1648 | 6.9883 -0.6861 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1649 | 5.7596 0.1705 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 1650 | 6.6116 1.5118 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1651 | 5.9936 0.2649 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1652 | 2.9793 -1.3438 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1653 | 2.1715 0.1591 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1654 | 1.4260 1.5212 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1655 | 1.9497 0.5430 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1656 | 1.1884 -2.8695 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 1657 | 2.4697 -2.1926 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1658 | -0.9713 0.7166 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1659 | -2.1029 -1.1744 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1660 | -4.6308 3.2925 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1661 | -4.3900 -1.8063 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1662 | -7.0671 -1.5396 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1663 | -7.7474 0.5837 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 1664 | 1 5 1 0 1665 | 1 2 2 0 1666 | 1 22 1 0 1667 | 2 3 1 0 1668 | 2 24 1 0 1669 | 3 4 2 0 1670 | 3 26 1 0 1671 | 4 23 1 0 1672 | 5 23 2 0 1673 | 6 7 1 0 1674 | 7 8 1 0 1675 | 8 11 1 0 1676 | 8 9 2 0 1677 | 8 10 2 0 1678 | 11 12 1 0 1679 | 11 13 1 0 1680 | 12 14 1 0 1681 | 13 14 1 0 1682 | 14 18 1 0 1683 | 14 15 1 0 1684 | 15 16 1 0 1685 | 16 17 3 0 1686 | 18 19 1 0 1687 | 18 20 1 0 1688 | 19 22 2 0 1689 | 20 21 2 0 1690 | 21 22 1 0 1691 | 24 25 2 0 1692 | 25 26 1 0 1693 | 6 27 1 0 1694 | 6 28 1 0 1695 | 6 29 1 0 1696 | 7 30 1 0 1697 | 7 31 1 0 1698 | 12 32 1 0 1699 | 12 33 1 0 1700 | 13 34 1 0 1701 | 13 35 1 0 1702 | 15 36 1 0 1703 | 15 37 1 0 1704 | 19 38 1 0 1705 | 21 39 1 0 1706 | 23 40 1 0 1707 | 24 41 1 0 1708 | 25 42 1 0 1709 | 26 43 1 0 1710 | M END 1711 | > (17) 1712 | 11 1713 | 1714 | > (17) 1715 | -65.31140186278806 1716 | 1717 | $$$$ 1718 | 3JW 1719 | RDKit 3D 1720 | 1721 | 43 46 0 0 0 0 0 0 0 0999 V2000 1722 | -3.5045 -0.2798 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1723 | -4.5357 -0.2610 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 1724 | -5.6804 -0.9659 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 1725 | -5.8954 -1.6561 0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 1726 | -3.6619 -0.9799 1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 1727 | 6.3874 -2.0739 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 1728 | 5.2506 -1.3330 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1729 | 4.3362 -0.3382 -0.8916 S 0 0 0 0 0 6 0 0 0 0 0 0 1730 | 5.1911 0.7267 -1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 1731 | 3.6308 -1.2153 -1.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 1732 | 3.1773 0.3619 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 1733 | 1.9602 -0.3396 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 1734 | 2.2768 1.4856 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1735 | 1.2433 1.0325 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1736 | 1.3238 1.6952 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1737 | 0.9389 3.1126 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1738 | 0.6510 4.2358 2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 1739 | -0.1350 0.9735 0.2369 N 0 0 0 0 0 0 0 0 0 0 0 0 1740 | -1.0870 0.0985 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 1741 | -0.6018 1.8605 -0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 1742 | -1.8875 1.5244 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1743 | -2.2502 0.4126 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1744 | -4.8326 -1.6128 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 1745 | -4.7819 0.2741 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1746 | -6.0541 -0.1004 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1747 | -6.5891 -0.8504 -1.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 1748 | 6.0128 -2.7403 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1749 | 7.0919 -1.3762 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1750 | 6.9349 -2.6778 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1751 | 4.5510 -2.0426 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1752 | 5.6391 -0.6616 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1753 | 2.1459 -0.8634 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1754 | 1.5473 -1.0465 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1755 | 2.7358 2.4671 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1756 | 1.9826 1.3749 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1757 | 0.6884 1.1639 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1758 | 2.3451 1.6269 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1759 | -0.8816 -0.6614 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1760 | -2.5023 2.1200 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 1761 | -4.9294 -2.1551 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1762 | -4.1076 0.8626 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1763 | -6.6183 0.0962 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1764 | -7.5058 -1.2742 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 1765 | 1 5 1 0 1766 | 1 2 2 0 1767 | 1 22 1 0 1768 | 2 3 1 0 1769 | 2 24 1 0 1770 | 3 4 2 0 1771 | 3 26 1 0 1772 | 4 23 1 0 1773 | 5 23 2 0 1774 | 6 7 1 0 1775 | 7 8 1 0 1776 | 8 11 1 0 1777 | 8 9 2 0 1778 | 8 10 2 0 1779 | 11 12 1 0 1780 | 11 13 1 0 1781 | 12 14 1 0 1782 | 13 14 1 0 1783 | 14 18 1 0 1784 | 14 15 1 0 1785 | 15 16 1 0 1786 | 16 17 3 0 1787 | 18 19 1 0 1788 | 18 20 1 0 1789 | 19 22 2 0 1790 | 20 21 2 0 1791 | 21 22 1 0 1792 | 24 25 2 0 1793 | 25 26 1 0 1794 | 6 27 1 0 1795 | 6 28 1 0 1796 | 6 29 1 0 1797 | 7 30 1 0 1798 | 7 31 1 0 1799 | 12 32 1 0 1800 | 12 33 1 0 1801 | 13 34 1 0 1802 | 13 35 1 0 1803 | 15 36 1 0 1804 | 15 37 1 0 1805 | 19 38 1 0 1806 | 21 39 1 0 1807 | 23 40 1 0 1808 | 24 41 1 0 1809 | 25 42 1 0 1810 | 26 43 1 0 1811 | M END 1812 | > (18) 1813 | 47 1814 | 1815 | > (18) 1816 | -65.15407211022618 1817 | 1818 | $$$$ 1819 | 3JW 1820 | RDKit 3D 1821 | 1822 | 43 46 0 0 0 0 0 0 0 0999 V2000 1823 | -3.5154 0.6784 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1824 | -4.7218 -0.0123 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1825 | -5.8240 0.7771 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 1826 | -5.8524 2.1088 0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 1827 | -3.4843 2.0270 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 1828 | 6.4563 0.0119 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 1829 | 4.9883 -0.2871 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1830 | 4.6260 -0.4684 0.3779 S 0 0 0 0 0 6 0 0 0 0 0 0 1831 | 4.7827 0.8149 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 1832 | 5.2815 -1.6570 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 1833 | 2.9599 -0.7880 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 1834 | 1.8995 0.2569 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1835 | 2.1868 -1.3724 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 1836 | 1.3485 -0.0740 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1837 | 1.7359 0.8968 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 1838 | 1.4099 0.3798 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1839 | 1.1597 -0.0149 -4.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 1840 | -0.1095 -0.3178 -0.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 1841 | -1.0263 0.5892 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1842 | -0.6694 -1.4317 -1.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 1843 | -1.9809 -1.2178 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1844 | -2.2714 0.0213 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 1845 | -4.6381 2.6538 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 1846 | -5.1947 -1.3574 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1847 | -6.5489 -1.3391 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 1848 | -6.9177 -0.0341 0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 1849 | 6.7522 0.9395 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1850 | 6.6603 0.1202 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1851 | 7.0879 -0.7931 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1852 | 4.3703 0.5295 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1853 | 4.7085 -1.2220 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1854 | 2.2893 1.2703 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1855 | 1.2483 0.0199 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1856 | 1.6656 -2.2800 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1857 | 2.8135 -1.6172 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1858 | 1.2360 1.8621 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 1859 | 2.8094 1.1095 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1860 | -0.7407 1.5496 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1861 | -2.6621 -1.9752 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 1862 | -4.5797 3.7325 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1863 | -4.6184 -2.2543 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1864 | -7.2758 -2.1379 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1865 | -7.8451 0.3030 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1866 | 1 5 1 0 1867 | 1 2 2 0 1868 | 1 22 1 0 1869 | 2 3 1 0 1870 | 2 24 1 0 1871 | 3 4 2 0 1872 | 3 26 1 0 1873 | 4 23 1 0 1874 | 5 23 2 0 1875 | 6 7 1 0 1876 | 7 8 1 0 1877 | 8 11 1 0 1878 | 8 9 2 0 1879 | 8 10 2 0 1880 | 11 12 1 0 1881 | 11 13 1 0 1882 | 12 14 1 0 1883 | 13 14 1 0 1884 | 14 18 1 0 1885 | 14 15 1 0 1886 | 15 16 1 0 1887 | 16 17 3 0 1888 | 18 19 1 0 1889 | 18 20 1 0 1890 | 19 22 2 0 1891 | 20 21 2 0 1892 | 21 22 1 0 1893 | 24 25 2 0 1894 | 25 26 1 0 1895 | 6 27 1 0 1896 | 6 28 1 0 1897 | 6 29 1 0 1898 | 7 30 1 0 1899 | 7 31 1 0 1900 | 12 32 1 0 1901 | 12 33 1 0 1902 | 13 34 1 0 1903 | 13 35 1 0 1904 | 15 36 1 0 1905 | 15 37 1 0 1906 | 19 38 1 0 1907 | 21 39 1 0 1908 | 23 40 1 0 1909 | 24 41 1 0 1910 | 25 42 1 0 1911 | 26 43 1 0 1912 | M END 1913 | > (19) 1914 | 2 1915 | 1916 | > (19) 1917 | -65.0106891934677 1918 | 1919 | $$$$ 1920 | 3JW 1921 | RDKit 3D 1922 | 1923 | 43 46 0 0 0 0 0 0 0 0999 V2000 1924 | -3.2011 0.4100 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1925 | -4.1428 0.5971 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 1926 | -5.2411 1.3779 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 1927 | -5.4875 1.9663 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0 1928 | -3.3921 1.0024 1.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 1929 | 5.1881 2.1229 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 1930 | 4.0709 1.2555 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 1931 | 4.6837 0.1110 0.2597 S 0 0 0 0 0 6 0 0 0 0 0 0 1932 | 5.1220 0.8725 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 1933 | 5.5503 -0.8448 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 1934 | 3.2992 -0.7098 0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 1935 | 2.0983 -0.1887 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1936 | 2.4266 -1.5859 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1937 | 1.3297 -1.4702 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1938 | 1.2982 -2.6473 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 1939 | 0.5201 -2.3333 3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1940 | -0.0909 -2.0457 4.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 1941 | 0.0089 -1.1993 0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 1942 | -0.9034 -0.3007 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 1943 | -0.4342 -1.9023 -0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 1944 | -1.6594 -1.4111 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 1945 | -2.0041 -0.3849 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1946 | -4.5097 1.7282 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1947 | -4.3270 0.2282 -2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1948 | -5.5197 0.7715 -2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 1949 | -6.0657 1.4641 -1.5798 N 0 0 0 0 0 0 0 0 0 0 0 0 1950 | 4.7984 2.8154 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1951 | 5.6564 2.7108 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1952 | 5.9677 1.5132 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1953 | 3.6216 0.6702 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1954 | 3.3073 1.8797 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1955 | 1.7518 0.7568 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1956 | 2.2609 -0.0555 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1957 | 2.8513 -2.5812 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1958 | 2.1971 -1.1342 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1959 | 2.3164 -2.9178 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1960 | 0.8810 -3.5358 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1961 | -0.7223 0.3135 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1962 | -2.2486 -1.8387 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1963 | -4.6350 2.1754 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1964 | -3.6645 -0.3620 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 1965 | -6.0209 0.7295 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 1966 | -6.9359 1.9770 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1967 | 1 5 1 0 1968 | 1 2 2 0 1969 | 1 22 1 0 1970 | 2 3 1 0 1971 | 2 24 1 0 1972 | 3 4 2 0 1973 | 3 26 1 0 1974 | 4 23 1 0 1975 | 5 23 2 0 1976 | 6 7 1 0 1977 | 7 8 1 0 1978 | 8 11 1 0 1979 | 8 9 2 0 1980 | 8 10 2 0 1981 | 11 12 1 0 1982 | 11 13 1 0 1983 | 12 14 1 0 1984 | 13 14 1 0 1985 | 14 18 1 0 1986 | 14 15 1 0 1987 | 15 16 1 0 1988 | 16 17 3 0 1989 | 18 19 1 0 1990 | 18 20 1 0 1991 | 19 22 2 0 1992 | 20 21 2 0 1993 | 21 22 1 0 1994 | 24 25 2 0 1995 | 25 26 1 0 1996 | 6 27 1 0 1997 | 6 28 1 0 1998 | 6 29 1 0 1999 | 7 30 1 0 2000 | 7 31 1 0 2001 | 12 32 1 0 2002 | 12 33 1 0 2003 | 13 34 1 0 2004 | 13 35 1 0 2005 | 15 36 1 0 2006 | 15 37 1 0 2007 | 19 38 1 0 2008 | 21 39 1 0 2009 | 23 40 1 0 2010 | 24 41 1 0 2011 | 25 42 1 0 2012 | 26 43 1 0 2013 | M END 2014 | > (20) 2015 | 3 2016 | 2017 | > (20) 2018 | -64.74186350276997 2019 | 2020 | $$$$ 2021 | 3JW 2022 | RDKit 3D 2023 | 2024 | 43 46 0 0 0 0 0 0 0 0999 V2000 2025 | -3.5907 -0.1494 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2026 | -4.3996 0.4826 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 2027 | -5.6249 0.9399 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 2028 | -6.1089 0.8337 -2.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 2029 | -4.0429 -0.3088 -2.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 2030 | 6.7123 0.9958 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2031 | 5.4634 0.2342 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2032 | 3.9918 1.2138 -0.0018 S 0 0 0 0 0 6 0 0 0 0 0 0 2033 | 3.7927 1.3982 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 2034 | 3.9973 2.3374 0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 2035 | 2.7989 0.1455 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 2036 | 1.3989 0.5500 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 2037 | 2.2499 -1.0140 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2038 | 0.9431 -0.9127 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 2039 | 0.7807 -1.8553 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2040 | 1.9584 -1.9087 2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 2041 | 2.8864 -1.9619 3.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 2042 | -0.2528 -0.9908 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 2043 | -1.3779 -0.2228 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2044 | -0.3855 -1.9647 -1.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 2045 | -1.5959 -1.7413 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 2046 | -2.2809 -0.6846 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2047 | -5.2548 0.1901 -2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2048 | -4.3631 0.8003 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2049 | -5.5383 1.4484 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2050 | -6.2918 1.5328 0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 2051 | 6.8115 1.9184 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2052 | 6.6873 1.2686 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2053 | 7.6026 0.3843 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2054 | 5.4976 -0.0250 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 2055 | 5.3688 -0.6780 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2056 | 1.0293 1.3096 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2057 | 1.2875 0.9199 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 2058 | 2.8418 -1.9251 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 2059 | 2.1599 -0.7854 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2060 | -0.0865 -1.5516 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 2061 | 0.5733 -2.8735 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2062 | -1.4263 0.5864 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2063 | -1.9448 -2.3618 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2064 | -5.5810 0.0548 -3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 2065 | -3.5737 0.5738 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2066 | -5.9040 1.8493 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2067 | -7.2089 1.9475 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2068 | 1 5 1 0 2069 | 1 2 2 0 2070 | 1 22 1 0 2071 | 2 3 1 0 2072 | 2 24 1 0 2073 | 3 4 2 0 2074 | 3 26 1 0 2075 | 4 23 1 0 2076 | 5 23 2 0 2077 | 6 7 1 0 2078 | 7 8 1 0 2079 | 8 11 1 0 2080 | 8 9 2 0 2081 | 8 10 2 0 2082 | 11 12 1 0 2083 | 11 13 1 0 2084 | 12 14 1 0 2085 | 13 14 1 0 2086 | 14 18 1 0 2087 | 14 15 1 0 2088 | 15 16 1 0 2089 | 16 17 3 0 2090 | 18 19 1 0 2091 | 18 20 1 0 2092 | 19 22 2 0 2093 | 20 21 2 0 2094 | 21 22 1 0 2095 | 24 25 2 0 2096 | 25 26 1 0 2097 | 6 27 1 0 2098 | 6 28 1 0 2099 | 6 29 1 0 2100 | 7 30 1 0 2101 | 7 31 1 0 2102 | 12 32 1 0 2103 | 12 33 1 0 2104 | 13 34 1 0 2105 | 13 35 1 0 2106 | 15 36 1 0 2107 | 15 37 1 0 2108 | 19 38 1 0 2109 | 21 39 1 0 2110 | 23 40 1 0 2111 | 24 41 1 0 2112 | 25 42 1 0 2113 | 26 43 1 0 2114 | M END 2115 | > (21) 2116 | 31 2117 | 2118 | > (21) 2119 | -64.67363375704794 2120 | 2121 | $$$$ 2122 | 3JW 2123 | RDKit 3D 2124 | 2125 | 43 46 0 0 0 0 0 0 0 0999 V2000 2126 | -2.8715 0.7492 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2127 | -4.2198 0.3819 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2128 | -5.1257 1.4341 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2129 | -4.8475 2.7446 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 2130 | -2.5331 2.0601 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 2131 | 3.6328 2.0408 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2132 | 4.6407 1.5837 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2133 | 4.6461 -0.1882 0.9368 S 0 0 0 0 0 6 0 0 0 0 0 0 2134 | 4.8449 -0.8379 2.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 2135 | 5.4909 -0.4983 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 2136 | 3.0541 -0.4833 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 2137 | 2.4814 -0.1502 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2138 | 2.4660 -1.8547 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2139 | 1.5588 -1.3939 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 2140 | 1.5524 -2.3209 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2141 | 0.9885 -1.6508 -3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2142 | 0.5594 -1.0775 -4.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 2143 | 0.1834 -1.1240 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 2144 | -0.5655 -0.0162 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2145 | -0.5111 -2.0756 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 2146 | -1.6960 -1.5009 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 2147 | -1.8002 -0.2188 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2148 | -3.5266 2.9669 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2149 | -4.9978 -0.8144 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2150 | -6.3286 -0.4534 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2151 | -6.3897 0.9171 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 2152 | 3.8217 1.5717 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2153 | 2.6100 1.7931 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2154 | 3.6907 3.1261 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2155 | 4.4443 2.0472 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2156 | 5.6545 1.8561 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 2157 | 3.2366 -0.1860 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2158 | 2.0253 0.8411 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2159 | 1.9868 -2.1626 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2160 | 3.2199 -2.6049 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2161 | 2.5748 -2.6384 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2162 | 0.9907 -3.2377 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 2163 | -0.1917 0.8174 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2164 | -2.4312 -2.0480 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2165 | -3.2234 4.0063 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2166 | -4.6353 -1.8334 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2167 | -7.2328 -1.0492 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2168 | -7.2272 1.4822 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2169 | 1 5 1 0 2170 | 1 2 2 0 2171 | 1 22 1 0 2172 | 2 3 1 0 2173 | 2 24 1 0 2174 | 3 4 2 0 2175 | 3 26 1 0 2176 | 4 23 1 0 2177 | 5 23 2 0 2178 | 6 7 1 0 2179 | 7 8 1 0 2180 | 8 11 1 0 2181 | 8 9 2 0 2182 | 8 10 2 0 2183 | 11 12 1 0 2184 | 11 13 1 0 2185 | 12 14 1 0 2186 | 13 14 1 0 2187 | 14 18 1 0 2188 | 14 15 1 0 2189 | 15 16 1 0 2190 | 16 17 3 0 2191 | 18 19 1 0 2192 | 18 20 1 0 2193 | 19 22 2 0 2194 | 20 21 2 0 2195 | 21 22 1 0 2196 | 24 25 2 0 2197 | 25 26 1 0 2198 | 6 27 1 0 2199 | 6 28 1 0 2200 | 6 29 1 0 2201 | 7 30 1 0 2202 | 7 31 1 0 2203 | 12 32 1 0 2204 | 12 33 1 0 2205 | 13 34 1 0 2206 | 13 35 1 0 2207 | 15 36 1 0 2208 | 15 37 1 0 2209 | 19 38 1 0 2210 | 21 39 1 0 2211 | 23 40 1 0 2212 | 24 41 1 0 2213 | 25 42 1 0 2214 | 26 43 1 0 2215 | M END 2216 | > (22) 2217 | 43 2218 | 2219 | > (22) 2220 | -64.37694296530492 2221 | 2222 | $$$$ 2223 | 3JW 2224 | RDKit 3D 2225 | 2226 | 43 46 0 0 0 0 0 0 0 0999 V2000 2227 | -3.6505 0.9694 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 2228 | -4.4371 0.2180 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2229 | -5.6782 0.7612 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 2230 | -6.1938 1.9108 -0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 2231 | -4.1297 2.1247 0.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 2232 | 6.9137 0.7700 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2233 | 5.5956 0.0437 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2234 | 4.2573 0.9180 -0.5460 S 0 0 0 0 0 6 0 0 0 0 0 0 2235 | 4.4782 0.9082 -1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 2236 | 3.9869 2.1472 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 2237 | 2.9677 -0.1396 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 2238 | 2.2550 -0.2862 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2239 | 1.6250 0.0070 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 2240 | 1.0032 -0.7810 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2241 | 0.8779 -2.2857 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2242 | 0.6464 -3.0045 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2243 | 0.4860 -3.5798 2.3316 N 0 0 0 0 0 0 0 0 0 0 0 0 2244 | -0.2564 -0.1640 0.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 2245 | -1.3628 -0.0041 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2246 | -0.4399 0.2458 2.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 2247 | -1.6865 0.7283 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2248 | -2.3290 0.5652 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 2249 | -5.3537 2.5266 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 2250 | -4.3575 -1.0177 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2251 | -5.5260 -1.1717 -1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 2252 | -6.3184 -0.0817 -1.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 2253 | 7.1579 0.8900 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 2254 | 6.8787 1.7681 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2255 | 7.7242 0.2072 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 2256 | 5.3479 -0.0448 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 2257 | 5.6514 -0.9552 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2258 | 2.7406 -1.0122 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 2259 | 2.1622 0.6729 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2260 | 1.5766 -0.4739 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2261 | 1.3297 1.0581 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2262 | 0.0666 -2.5096 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2263 | 1.7919 -2.6853 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2264 | -1.3634 -0.2796 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2265 | -2.0842 1.1717 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2266 | -5.7052 3.4637 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2267 | -3.5405 -1.7272 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 2268 | -5.8663 -1.9631 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 2269 | -7.2414 0.0910 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2270 | 1 5 1 0 2271 | 1 2 2 0 2272 | 1 22 1 0 2273 | 2 3 1 0 2274 | 2 24 1 0 2275 | 3 4 2 0 2276 | 3 26 1 0 2277 | 4 23 1 0 2278 | 5 23 2 0 2279 | 6 7 1 0 2280 | 7 8 1 0 2281 | 8 11 1 0 2282 | 8 9 2 0 2283 | 8 10 2 0 2284 | 11 12 1 0 2285 | 11 13 1 0 2286 | 12 14 1 0 2287 | 13 14 1 0 2288 | 14 18 1 0 2289 | 14 15 1 0 2290 | 15 16 1 0 2291 | 16 17 3 0 2292 | 18 19 1 0 2293 | 18 20 1 0 2294 | 19 22 2 0 2295 | 20 21 2 0 2296 | 21 22 1 0 2297 | 24 25 2 0 2298 | 25 26 1 0 2299 | 6 27 1 0 2300 | 6 28 1 0 2301 | 6 29 1 0 2302 | 7 30 1 0 2303 | 7 31 1 0 2304 | 12 32 1 0 2305 | 12 33 1 0 2306 | 13 34 1 0 2307 | 13 35 1 0 2308 | 15 36 1 0 2309 | 15 37 1 0 2310 | 19 38 1 0 2311 | 21 39 1 0 2312 | 23 40 1 0 2313 | 24 41 1 0 2314 | 25 42 1 0 2315 | 26 43 1 0 2316 | M END 2317 | > (23) 2318 | 28 2319 | 2320 | > (23) 2321 | -64.31342610455896 2322 | 2323 | $$$$ 2324 | 3JW 2325 | RDKit 3D 2326 | 2327 | 43 46 0 0 0 0 0 0 0 0999 V2000 2328 | -3.4499 0.4612 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2329 | -4.5371 0.3624 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2330 | -5.6540 1.1118 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2331 | -5.7957 1.9112 0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 2332 | -3.5325 1.2722 1.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 2333 | 6.0031 0.7367 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2334 | 5.3091 1.4287 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2335 | 4.3208 0.3161 -1.3446 S 0 0 0 0 0 6 0 0 0 0 0 0 2336 | 3.5747 1.1046 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 2337 | 5.1447 -0.7959 -1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 2338 | 3.2117 -0.2644 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 2339 | 2.2796 -1.4133 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2340 | 2.0332 0.5000 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2341 | 1.3155 -0.8463 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2342 | 1.4758 -1.3732 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2343 | 1.0817 -2.7828 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2344 | 0.7881 -3.8974 2.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 2345 | -0.0915 -0.8220 0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 2346 | -1.0097 0.1030 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 2347 | -0.6171 -1.7859 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 2348 | -1.9068 -1.4495 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2349 | -2.2139 -0.2617 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2350 | -4.6852 1.9352 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2351 | -4.8654 -0.2939 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 2352 | -6.1562 0.0569 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 2353 | -6.6236 0.9087 -1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 2354 | 6.6545 -0.0684 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2355 | 6.6184 1.4522 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 2356 | 5.2816 0.3013 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2357 | 4.6511 2.2271 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2358 | 6.0478 1.8717 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2359 | 2.7395 -2.3821 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 2360 | 1.9237 -1.3999 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2361 | 1.5824 1.1366 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 2362 | 2.2782 1.1116 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2363 | 0.8885 -0.7669 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2364 | 2.5197 -1.2781 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2365 | -0.7548 0.9291 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 2366 | -2.5644 -2.0993 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 2367 | -4.7216 2.5669 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2368 | -4.2330 -0.9470 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2369 | -6.7756 -0.2202 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2370 | -7.5352 1.3428 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2371 | 1 5 1 0 2372 | 1 2 2 0 2373 | 1 22 1 0 2374 | 2 3 1 0 2375 | 2 24 1 0 2376 | 3 4 2 0 2377 | 3 26 1 0 2378 | 4 23 1 0 2379 | 5 23 2 0 2380 | 6 7 1 0 2381 | 7 8 1 0 2382 | 8 11 1 0 2383 | 8 9 2 0 2384 | 8 10 2 0 2385 | 11 12 1 0 2386 | 11 13 1 0 2387 | 12 14 1 0 2388 | 13 14 1 0 2389 | 14 18 1 0 2390 | 14 15 1 0 2391 | 15 16 1 0 2392 | 16 17 3 0 2393 | 18 19 1 0 2394 | 18 20 1 0 2395 | 19 22 2 0 2396 | 20 21 2 0 2397 | 21 22 1 0 2398 | 24 25 2 0 2399 | 25 26 1 0 2400 | 6 27 1 0 2401 | 6 28 1 0 2402 | 6 29 1 0 2403 | 7 30 1 0 2404 | 7 31 1 0 2405 | 12 32 1 0 2406 | 12 33 1 0 2407 | 13 34 1 0 2408 | 13 35 1 0 2409 | 15 36 1 0 2410 | 15 37 1 0 2411 | 19 38 1 0 2412 | 21 39 1 0 2413 | 23 40 1 0 2414 | 24 41 1 0 2415 | 25 42 1 0 2416 | 26 43 1 0 2417 | M END 2418 | > (24) 2419 | 48 2420 | 2421 | > (24) 2422 | -63.85492108602646 2423 | 2424 | $$$$ 2425 | 3JW 2426 | RDKit 3D 2427 | 2428 | 43 46 0 0 0 0 0 0 0 0999 V2000 2429 | -3.1590 0.6661 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 2430 | -4.4073 0.5439 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2431 | -5.4491 1.2250 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 2432 | -5.3852 1.9713 -1.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 2433 | -3.0401 1.3948 -1.7658 N 0 0 0 0 0 0 0 0 0 0 0 0 2434 | 5.4912 2.2165 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 2435 | 4.3143 1.3519 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2436 | 4.8297 0.0320 0.0581 S 0 0 0 0 0 6 0 0 0 0 0 0 2437 | 5.2929 0.6221 -1.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 2438 | 5.6473 -0.8947 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 2439 | 3.3874 -0.7433 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 2440 | 2.2447 -0.2438 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2441 | 2.4282 -1.3855 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2442 | 1.3614 -1.3642 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 2443 | 1.2416 -2.6315 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2444 | 0.6271 -3.7335 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2445 | 0.1404 -4.6069 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 2446 | 0.0538 -0.8354 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 2447 | -0.8640 -0.2761 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 2448 | -0.3607 -0.8894 1.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 2449 | -1.5844 -0.3538 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2450 | -1.9638 0.0401 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 2451 | -4.1438 1.9980 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2452 | -4.9775 -0.1204 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2453 | -6.3212 0.1906 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2454 | -6.5925 1.0113 0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 2455 | 6.2524 1.6258 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 2456 | 5.1614 3.0155 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2457 | 5.9644 2.6770 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 2458 | 3.5704 1.9545 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 2459 | 3.8601 0.8963 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2460 | 2.4217 -0.3070 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2461 | 1.9758 0.7860 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2462 | 2.2364 -0.7556 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 2463 | 2.7648 -2.3704 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2464 | 2.2311 -2.9551 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2465 | 0.6546 -2.4382 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2466 | -0.6818 -0.1509 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2467 | -2.1378 -0.2657 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 2468 | -4.0141 2.5783 -3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 2469 | -4.4745 -0.7693 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 2470 | -7.1044 -0.1070 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 2471 | -7.4919 1.4007 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2472 | 1 5 1 0 2473 | 1 2 2 0 2474 | 1 22 1 0 2475 | 2 3 1 0 2476 | 2 24 1 0 2477 | 3 4 2 0 2478 | 3 26 1 0 2479 | 4 23 1 0 2480 | 5 23 2 0 2481 | 6 7 1 0 2482 | 7 8 1 0 2483 | 8 11 1 0 2484 | 8 9 2 0 2485 | 8 10 2 0 2486 | 11 12 1 0 2487 | 11 13 1 0 2488 | 12 14 1 0 2489 | 13 14 1 0 2490 | 14 18 1 0 2491 | 14 15 1 0 2492 | 15 16 1 0 2493 | 16 17 3 0 2494 | 18 19 1 0 2495 | 18 20 1 0 2496 | 19 22 2 0 2497 | 20 21 2 0 2498 | 21 22 1 0 2499 | 24 25 2 0 2500 | 25 26 1 0 2501 | 6 27 1 0 2502 | 6 28 1 0 2503 | 6 29 1 0 2504 | 7 30 1 0 2505 | 7 31 1 0 2506 | 12 32 1 0 2507 | 12 33 1 0 2508 | 13 34 1 0 2509 | 13 35 1 0 2510 | 15 36 1 0 2511 | 15 37 1 0 2512 | 19 38 1 0 2513 | 21 39 1 0 2514 | 23 40 1 0 2515 | 24 41 1 0 2516 | 25 42 1 0 2517 | 26 43 1 0 2518 | M END 2519 | > (25) 2520 | 40 2521 | 2522 | > (25) 2523 | -63.74149026578098 2524 | 2525 | $$$$ 2526 | 3JW 2527 | RDKit 3D 2528 | 2529 | 43 46 0 0 0 0 0 0 0 0999 V2000 2530 | -3.7247 -0.7166 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2531 | -4.2094 0.3723 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 2532 | -5.5923 0.4694 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 2533 | -6.4962 -0.3619 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 2534 | -4.5930 -1.6030 0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 2535 | 6.0175 0.3071 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2536 | 5.4021 -0.3170 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2537 | 3.9131 0.5160 -1.5812 S 0 0 0 0 0 6 0 0 0 0 0 0 2538 | 3.3152 -0.2504 -2.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 2539 | 4.1882 1.9279 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 2540 | 2.9072 0.3505 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 2541 | 2.3256 -0.9419 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 2542 | 1.5309 0.9373 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2543 | 1.1541 -0.1335 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 2544 | 1.3059 0.3169 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2545 | 1.3677 -0.8132 3.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2546 | 1.4493 -1.6900 4.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 2547 | -0.1616 -0.7427 0.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 2548 | -1.3182 -0.0375 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2549 | -0.3470 -2.0695 0.6612 N 0 0 0 0 0 0 0 0 0 0 0 0 2550 | -1.6608 -2.2110 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 2551 | -2.3193 -0.9758 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 2552 | -5.9091 -1.3751 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2553 | -3.6893 1.4649 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2554 | -4.7564 2.1915 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 2555 | -5.9066 1.5756 -1.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 2556 | 6.9398 -0.2171 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2557 | 5.3384 0.2545 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2558 | 6.2626 1.3604 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2559 | 6.1033 -0.2674 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2560 | 5.1502 -1.3678 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 2561 | 2.0702 -1.6159 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2562 | 2.9927 -1.4600 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 2563 | 1.0142 0.8741 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2564 | 1.5313 1.9766 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2565 | 2.2240 0.9065 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2566 | 0.4830 0.9849 2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 2567 | -1.3340 1.0430 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 2568 | -2.0928 -3.2048 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2569 | -6.5776 -2.0989 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2570 | -2.6485 1.6957 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 2571 | -4.7969 3.0818 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 2572 | -6.8528 1.8641 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2573 | 1 5 1 0 2574 | 1 2 2 0 2575 | 1 22 1 0 2576 | 2 3 1 0 2577 | 2 24 1 0 2578 | 3 4 2 0 2579 | 3 26 1 0 2580 | 4 23 1 0 2581 | 5 23 2 0 2582 | 6 7 1 0 2583 | 7 8 1 0 2584 | 8 11 1 0 2585 | 8 9 2 0 2586 | 8 10 2 0 2587 | 11 12 1 0 2588 | 11 13 1 0 2589 | 12 14 1 0 2590 | 13 14 1 0 2591 | 14 18 1 0 2592 | 14 15 1 0 2593 | 15 16 1 0 2594 | 16 17 3 0 2595 | 18 19 1 0 2596 | 18 20 1 0 2597 | 19 22 2 0 2598 | 20 21 2 0 2599 | 21 22 1 0 2600 | 24 25 2 0 2601 | 25 26 1 0 2602 | 6 27 1 0 2603 | 6 28 1 0 2604 | 6 29 1 0 2605 | 7 30 1 0 2606 | 7 31 1 0 2607 | 12 32 1 0 2608 | 12 33 1 0 2609 | 13 34 1 0 2610 | 13 35 1 0 2611 | 15 36 1 0 2612 | 15 37 1 0 2613 | 19 38 1 0 2614 | 21 39 1 0 2615 | 23 40 1 0 2616 | 24 41 1 0 2617 | 25 42 1 0 2618 | 26 43 1 0 2619 | M END 2620 | > (26) 2621 | 25 2622 | 2623 | > (26) 2624 | -63.61259679296853 2625 | 2626 | $$$$ 2627 | 3JW 2628 | RDKit 3D 2629 | 2630 | 43 46 0 0 0 0 0 0 0 0999 V2000 2631 | -3.3019 0.7668 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2632 | -4.5687 0.3663 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2633 | -5.6256 1.1654 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2634 | -5.5603 2.2601 0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 2635 | -3.1794 1.8576 0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0 2636 | 5.1892 2.1067 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2637 | 5.7494 0.8847 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 2638 | 4.8130 -0.6070 0.2700 S 0 0 0 0 0 6 0 0 0 0 0 0 2639 | 4.6131 -0.7654 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 2640 | 5.3899 -1.6707 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 2641 | 3.3059 -0.2260 -0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 2642 | 2.1534 0.3549 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 2643 | 2.3607 -1.2617 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 2644 | 1.3454 -0.9526 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2645 | 1.3354 -1.9064 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 2646 | 0.7506 -3.2126 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2647 | 0.2863 -4.2453 0.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 2648 | -0.0162 -0.6674 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 2649 | -0.9301 0.1026 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2650 | -0.5003 -1.2093 -1.4638 N 0 0 0 0 0 0 0 0 0 0 0 0 2651 | -1.7553 -0.7547 -1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 2652 | -2.0916 0.0621 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 2653 | -4.2992 2.5316 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2654 | -5.1456 -0.6836 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 2655 | -6.5095 -0.4793 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2656 | -6.7858 0.6499 -0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0 2657 | 5.8458 2.9671 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2658 | 4.1992 2.3672 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2659 | 5.1011 1.9461 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 2660 | 5.7917 1.0312 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 2661 | 6.7658 0.6844 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2662 | 1.7692 1.2445 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2663 | 2.3889 0.6270 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2664 | 2.7752 -2.2740 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2665 | 2.0726 -0.9917 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2666 | 0.7795 -1.4657 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 2667 | 2.3519 -2.0732 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 2668 | -0.7009 0.6062 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2669 | -2.3633 -1.0362 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 2670 | -4.1663 3.4027 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2671 | -4.6323 -1.5127 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2672 | -7.3026 -1.0421 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 2673 | -7.6980 1.0526 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2674 | 1 5 1 0 2675 | 1 2 2 0 2676 | 1 22 1 0 2677 | 2 3 1 0 2678 | 2 24 1 0 2679 | 3 4 2 0 2680 | 3 26 1 0 2681 | 4 23 1 0 2682 | 5 23 2 0 2683 | 6 7 1 0 2684 | 7 8 1 0 2685 | 8 11 1 0 2686 | 8 9 2 0 2687 | 8 10 2 0 2688 | 11 12 1 0 2689 | 11 13 1 0 2690 | 12 14 1 0 2691 | 13 14 1 0 2692 | 14 18 1 0 2693 | 14 15 1 0 2694 | 15 16 1 0 2695 | 16 17 3 0 2696 | 18 19 1 0 2697 | 18 20 1 0 2698 | 19 22 2 0 2699 | 20 21 2 0 2700 | 21 22 1 0 2701 | 24 25 2 0 2702 | 25 26 1 0 2703 | 6 27 1 0 2704 | 6 28 1 0 2705 | 6 29 1 0 2706 | 7 30 1 0 2707 | 7 31 1 0 2708 | 12 32 1 0 2709 | 12 33 1 0 2710 | 13 34 1 0 2711 | 13 35 1 0 2712 | 15 36 1 0 2713 | 15 37 1 0 2714 | 19 38 1 0 2715 | 21 39 1 0 2716 | 23 40 1 0 2717 | 24 41 1 0 2718 | 25 42 1 0 2719 | 26 43 1 0 2720 | M END 2721 | > (27) 2722 | 14 2723 | 2724 | > (27) 2725 | -63.354678173908496 2726 | 2727 | $$$$ 2728 | 3JW 2729 | RDKit 3D 2730 | 2731 | 43 46 0 0 0 0 0 0 0 0999 V2000 2732 | -3.1817 -0.1971 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2733 | -3.1518 0.8891 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 2734 | -4.3579 1.1876 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 2735 | -5.5306 0.5578 -1.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 2736 | -4.3467 -0.8529 0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 2737 | 2.1505 1.6898 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2738 | 3.4543 1.0040 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2739 | 3.7871 0.9990 -0.2546 S 0 0 0 0 0 6 0 0 0 0 0 0 2740 | 3.7081 2.3533 0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 2741 | 4.9506 0.1739 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 2742 | 2.4533 0.1546 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 2743 | 2.2050 -1.3095 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2744 | 2.1875 0.0018 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 2745 | 1.5185 -1.3675 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2746 | 1.9846 -2.5108 2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2747 | 1.5936 -3.8105 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2748 | 1.3155 -4.8179 1.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 2749 | 0.0355 -1.2166 1.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 2750 | -0.7156 -0.6432 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 2751 | -0.7044 -1.5799 2.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 2752 | -1.9560 -1.2859 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2753 | -2.0247 -0.6603 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2754 | -5.4359 -0.4475 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2755 | -2.2137 1.8560 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2756 | -2.8644 2.6817 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 2757 | -4.1663 2.2609 -2.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 2758 | 2.1394 2.7261 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2759 | 2.0102 1.6980 -3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2760 | 1.2939 1.1759 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 2761 | 3.4586 -0.0358 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2762 | 4.2953 1.5213 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2763 | 3.1418 -1.8752 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2764 | 1.6023 -1.5426 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 2765 | 1.5552 0.8030 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2766 | 3.1144 -0.0371 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2767 | 1.6022 -2.4039 3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2768 | 3.0784 -2.4928 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2769 | -0.2732 -0.2826 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 2770 | -2.7721 -1.5218 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2771 | -6.3499 -1.0016 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2772 | -1.1758 1.9532 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2773 | -2.5188 3.5335 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2774 | -4.8962 2.6723 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2775 | 1 5 1 0 2776 | 1 2 2 0 2777 | 1 22 1 0 2778 | 2 3 1 0 2779 | 2 24 1 0 2780 | 3 4 2 0 2781 | 3 26 1 0 2782 | 4 23 1 0 2783 | 5 23 2 0 2784 | 6 7 1 0 2785 | 7 8 1 0 2786 | 8 11 1 0 2787 | 8 9 2 0 2788 | 8 10 2 0 2789 | 11 12 1 0 2790 | 11 13 1 0 2791 | 12 14 1 0 2792 | 13 14 1 0 2793 | 14 18 1 0 2794 | 14 15 1 0 2795 | 15 16 1 0 2796 | 16 17 3 0 2797 | 18 19 1 0 2798 | 18 20 1 0 2799 | 19 22 2 0 2800 | 20 21 2 0 2801 | 21 22 1 0 2802 | 24 25 2 0 2803 | 25 26 1 0 2804 | 6 27 1 0 2805 | 6 28 1 0 2806 | 6 29 1 0 2807 | 7 30 1 0 2808 | 7 31 1 0 2809 | 12 32 1 0 2810 | 12 33 1 0 2811 | 13 34 1 0 2812 | 13 35 1 0 2813 | 15 36 1 0 2814 | 15 37 1 0 2815 | 19 38 1 0 2816 | 21 39 1 0 2817 | 23 40 1 0 2818 | 24 41 1 0 2819 | 25 42 1 0 2820 | 26 43 1 0 2821 | M END 2822 | > (28) 2823 | 46 2824 | 2825 | > (28) 2826 | -62.67584654522078 2827 | 2828 | $$$$ 2829 | 3JW 2830 | RDKit 3D 2831 | 2832 | 43 46 0 0 0 0 0 0 0 0999 V2000 2833 | -3.1747 -0.1244 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2834 | -3.1581 0.8747 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 2835 | -4.3434 1.5820 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 2836 | -5.4856 1.4054 -0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 2837 | -4.3110 -0.3651 1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 2838 | 2.1776 2.4379 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 2839 | 3.4968 1.9454 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2840 | 3.7325 0.1855 -1.1995 S 0 0 0 0 0 6 0 0 0 0 0 0 2841 | 4.9257 -0.2097 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 2842 | 3.5494 -0.1520 -2.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 2843 | 2.4174 -0.4513 -0.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 2844 | 2.2628 -0.4316 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2845 | 2.0806 -1.9140 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2846 | 1.5057 -1.7803 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2847 | 1.9862 -2.8224 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2848 | 1.7011 -2.3940 3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2849 | 1.5086 -1.9975 4.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 2850 | 0.0199 -1.6723 1.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 2851 | -0.7070 -0.5845 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2852 | -0.7556 -2.7361 1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 2853 | -2.0000 -2.2820 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2854 | -2.0348 -0.9546 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2855 | -5.3826 0.4067 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 2856 | -2.2522 1.4054 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2857 | -2.8987 2.4181 -2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2858 | -4.1680 2.5158 -1.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 2859 | 1.3284 1.9776 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2860 | 2.0967 3.5224 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 2861 | 2.0884 2.2086 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 2862 | 3.5788 2.1637 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2863 | 4.3318 2.4335 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2864 | 1.7236 0.4453 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2865 | 3.2328 -0.4686 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 2866 | 2.9748 -2.5423 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2867 | 1.3831 -2.1828 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2868 | 1.5429 -3.8054 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2869 | 3.0706 -2.9635 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2870 | -0.2362 0.3447 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 2871 | -2.8371 -2.9373 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2872 | -6.2729 0.1958 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2873 | -1.2390 1.0789 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2874 | -2.5712 3.0663 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2875 | -4.8881 3.1579 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2876 | 1 5 1 0 2877 | 1 2 2 0 2878 | 1 22 1 0 2879 | 2 3 1 0 2880 | 2 24 1 0 2881 | 3 4 2 0 2882 | 3 26 1 0 2883 | 4 23 1 0 2884 | 5 23 2 0 2885 | 6 7 1 0 2886 | 7 8 1 0 2887 | 8 11 1 0 2888 | 8 9 2 0 2889 | 8 10 2 0 2890 | 11 12 1 0 2891 | 11 13 1 0 2892 | 12 14 1 0 2893 | 13 14 1 0 2894 | 14 18 1 0 2895 | 14 15 1 0 2896 | 15 16 1 0 2897 | 16 17 3 0 2898 | 18 19 1 0 2899 | 18 20 1 0 2900 | 19 22 2 0 2901 | 20 21 2 0 2902 | 21 22 1 0 2903 | 24 25 2 0 2904 | 25 26 1 0 2905 | 6 27 1 0 2906 | 6 28 1 0 2907 | 6 29 1 0 2908 | 7 30 1 0 2909 | 7 31 1 0 2910 | 12 32 1 0 2911 | 12 33 1 0 2912 | 13 34 1 0 2913 | 13 35 1 0 2914 | 15 36 1 0 2915 | 15 37 1 0 2916 | 19 38 1 0 2917 | 21 39 1 0 2918 | 23 40 1 0 2919 | 24 41 1 0 2920 | 25 42 1 0 2921 | 26 43 1 0 2922 | M END 2923 | > (29) 2924 | 13 2925 | 2926 | > (29) 2927 | -62.67584654109645 2928 | 2929 | $$$$ 2930 | 3JW 2931 | RDKit 3D 2932 | 2933 | 43 46 0 0 0 0 0 0 0 0999 V2000 2934 | -3.6083 0.8215 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 2935 | -4.3611 0.2150 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2936 | -5.6633 0.6785 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2937 | -6.2659 1.6271 0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 2938 | -4.1745 1.7696 1.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 2939 | 5.8133 0.5174 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2940 | 5.7101 0.7997 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2941 | 4.4081 -0.1101 -1.1313 S 0 0 0 0 0 6 0 0 0 0 0 0 2942 | 4.3673 0.3094 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 2943 | 4.5009 -1.5130 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 2944 | 3.0082 0.4974 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 2945 | 2.4041 -0.0355 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2946 | 1.6512 0.4163 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2947 | 1.1634 -0.5347 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2948 | 1.1215 -2.0122 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2949 | 0.9698 -2.8757 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2950 | 0.8460 -3.5669 1.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 2951 | -0.1142 -0.0697 0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 2952 | -1.2704 0.1024 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2953 | -0.2621 0.1631 1.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 2954 | -1.5432 0.5242 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2955 | -2.2353 0.4792 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2956 | -5.4504 2.1150 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 2957 | -4.2005 -0.8091 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2958 | -5.3842 -0.9169 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 2959 | -6.2630 -0.0042 -1.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 2960 | 4.9308 0.8752 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2961 | 5.9194 -0.5537 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2962 | 6.6853 1.0282 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 2963 | 6.6412 0.5125 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2964 | 5.5390 1.8637 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2965 | 2.2511 0.7858 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2966 | 3.0091 -0.8062 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2967 | 1.6566 -0.0036 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2968 | 1.1889 1.4098 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2969 | 2.0331 -2.3060 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2970 | 0.2994 -2.2073 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2971 | -1.3016 -0.0357 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2972 | -1.9302 0.7997 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2973 | -5.8715 2.8828 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 2974 | -3.3221 -1.4161 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2975 | -5.6791 -1.5666 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2976 | -7.2169 0.1498 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2977 | 1 5 1 0 2978 | 1 2 2 0 2979 | 1 22 1 0 2980 | 2 3 1 0 2981 | 2 24 1 0 2982 | 3 4 2 0 2983 | 3 26 1 0 2984 | 4 23 1 0 2985 | 5 23 2 0 2986 | 6 7 1 0 2987 | 7 8 1 0 2988 | 8 11 1 0 2989 | 8 9 2 0 2990 | 8 10 2 0 2991 | 11 12 1 0 2992 | 11 13 1 0 2993 | 12 14 1 0 2994 | 13 14 1 0 2995 | 14 18 1 0 2996 | 14 15 1 0 2997 | 15 16 1 0 2998 | 16 17 3 0 2999 | 18 19 1 0 3000 | 18 20 1 0 3001 | 19 22 2 0 3002 | 20 21 2 0 3003 | 21 22 1 0 3004 | 24 25 2 0 3005 | 25 26 1 0 3006 | 6 27 1 0 3007 | 6 28 1 0 3008 | 6 29 1 0 3009 | 7 30 1 0 3010 | 7 31 1 0 3011 | 12 32 1 0 3012 | 12 33 1 0 3013 | 13 34 1 0 3014 | 13 35 1 0 3015 | 15 36 1 0 3016 | 15 37 1 0 3017 | 19 38 1 0 3018 | 21 39 1 0 3019 | 23 40 1 0 3020 | 24 41 1 0 3021 | 25 42 1 0 3022 | 26 43 1 0 3023 | M END 3024 | > (30) 3025 | 49 3026 | 3027 | > (30) 3028 | -62.46107837309329 3029 | 3030 | $$$$ 3031 | 3JW 3032 | RDKit 3D 3033 | 3034 | 43 46 0 0 0 0 0 0 0 0999 V2000 3035 | -3.6428 0.5274 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3036 | -4.1668 0.3644 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3037 | -5.5484 0.4632 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3038 | -6.4174 0.7008 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 3039 | -4.4730 0.7950 1.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 3040 | 5.7147 1.1906 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3041 | 5.5246 0.2143 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 3042 | 3.9233 0.3257 -1.6082 S 0 0 0 0 0 6 0 0 0 0 0 0 3043 | 3.4983 1.7069 -1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 3044 | 3.9563 -0.4909 -2.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 3045 | 2.9100 -0.4785 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 3046 | 2.3947 0.0760 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3047 | 1.4928 -0.8307 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 3048 | 1.1469 -0.8408 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3049 | 1.2070 -2.2132 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3050 | 1.3015 -2.1335 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 3051 | 1.4070 -2.0963 3.9198 N 0 0 0 0 0 0 0 0 0 0 0 0 3052 | -0.1126 -0.1304 0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 3053 | -1.3042 -0.3741 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3054 | -0.2110 0.7529 1.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 3055 | -1.5027 1.0945 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 3056 | -2.2331 0.4488 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 3057 | -5.7932 0.8603 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3058 | -3.6884 0.1372 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3059 | -4.7795 0.0835 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 3060 | -5.9033 0.2806 -2.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 3061 | 5.0070 1.0096 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3062 | 6.7250 1.0971 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 3063 | 5.5826 2.2238 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3064 | 5.6640 -0.8211 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3065 | 6.2622 0.4191 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3066 | 3.0576 -0.1380 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 3067 | 2.2192 1.1563 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 3068 | 1.0168 -0.0490 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 3069 | 1.4136 -1.7879 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3070 | 2.0788 -2.7707 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3071 | 0.3310 -2.8111 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3072 | -1.3921 -1.1043 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3073 | -1.8672 1.7989 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3074 | -6.4311 1.0667 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 3075 | -2.6584 0.0357 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3076 | -4.8526 -0.0665 -3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3077 | -6.8569 0.3077 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3078 | 1 5 1 0 3079 | 1 2 2 0 3080 | 1 22 1 0 3081 | 2 3 1 0 3082 | 2 24 1 0 3083 | 3 4 2 0 3084 | 3 26 1 0 3085 | 4 23 1 0 3086 | 5 23 2 0 3087 | 6 7 1 0 3088 | 7 8 1 0 3089 | 8 11 1 0 3090 | 8 9 2 0 3091 | 8 10 2 0 3092 | 11 12 1 0 3093 | 11 13 1 0 3094 | 12 14 1 0 3095 | 13 14 1 0 3096 | 14 18 1 0 3097 | 14 15 1 0 3098 | 15 16 1 0 3099 | 16 17 3 0 3100 | 18 19 1 0 3101 | 18 20 1 0 3102 | 19 22 2 0 3103 | 20 21 2 0 3104 | 21 22 1 0 3105 | 24 25 2 0 3106 | 25 26 1 0 3107 | 6 27 1 0 3108 | 6 28 1 0 3109 | 6 29 1 0 3110 | 7 30 1 0 3111 | 7 31 1 0 3112 | 12 32 1 0 3113 | 12 33 1 0 3114 | 13 34 1 0 3115 | 13 35 1 0 3116 | 15 36 1 0 3117 | 15 37 1 0 3118 | 19 38 1 0 3119 | 21 39 1 0 3120 | 23 40 1 0 3121 | 24 41 1 0 3122 | 25 42 1 0 3123 | 26 43 1 0 3124 | M END 3125 | > (31) 3126 | 41 3127 | 3128 | > (31) 3129 | -62.22841930894906 3130 | 3131 | $$$$ 3132 | 3JW 3133 | RDKit 3D 3134 | 3135 | 43 46 0 0 0 0 0 0 0 0999 V2000 3136 | -3.0405 -0.3176 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 3137 | -4.0158 0.6612 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 3138 | -5.1038 0.2534 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 3139 | -5.3122 -0.9574 -1.9674 N 0 0 0 0 0 0 0 0 0 0 0 0 3140 | -3.1926 -1.5539 -0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 3141 | 3.3625 1.3213 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 3142 | 4.4726 1.4307 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 3143 | 4.8610 -0.1088 -0.1494 S 0 0 0 0 0 6 0 0 0 0 0 0 3144 | 5.1095 -1.1201 -1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 3145 | 5.8441 0.1856 0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 3146 | 3.4599 -0.5223 0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 3147 | 2.5756 0.2725 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3148 | 2.3038 -1.3273 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3149 | 1.5230 -0.8724 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3150 | 1.5312 -1.7914 2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 3151 | 0.7932 -3.0333 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 3152 | 0.2138 -4.0080 2.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 3153 | 0.1796 -0.3334 1.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 3154 | -0.7166 -0.8690 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3155 | -0.3032 0.7292 1.8278 N 0 0 0 0 0 0 0 0 0 0 0 0 3156 | -1.5367 0.8769 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3157 | -1.8485 -0.0771 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3158 | -4.3048 -1.8011 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 3159 | -4.2441 2.0343 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3160 | -5.4515 2.4030 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 3161 | -5.9640 1.3086 -1.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 3162 | 3.5565 0.5210 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3163 | 3.2676 2.2612 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3164 | 2.3991 1.1242 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3165 | 4.2335 2.1720 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3166 | 5.3988 1.7471 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 3167 | 2.2945 1.2272 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 3168 | 3.0148 0.4639 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3169 | 2.5341 -2.3944 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3170 | 1.9188 -0.9884 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3171 | 2.5612 -2.0517 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3172 | 1.1027 -1.2814 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3173 | -0.5032 -1.7549 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3174 | -2.1561 1.6682 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3175 | -4.3980 -2.8045 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3176 | -3.6007 2.6983 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3177 | -5.9841 3.3453 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3178 | -6.8349 1.2633 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3179 | 1 5 1 0 3180 | 1 2 2 0 3181 | 1 22 1 0 3182 | 2 3 1 0 3183 | 2 24 1 0 3184 | 3 4 2 0 3185 | 3 26 1 0 3186 | 4 23 1 0 3187 | 5 23 2 0 3188 | 6 7 1 0 3189 | 7 8 1 0 3190 | 8 11 1 0 3191 | 8 9 2 0 3192 | 8 10 2 0 3193 | 11 12 1 0 3194 | 11 13 1 0 3195 | 12 14 1 0 3196 | 13 14 1 0 3197 | 14 18 1 0 3198 | 14 15 1 0 3199 | 15 16 1 0 3200 | 16 17 3 0 3201 | 18 19 1 0 3202 | 18 20 1 0 3203 | 19 22 2 0 3204 | 20 21 2 0 3205 | 21 22 1 0 3206 | 24 25 2 0 3207 | 25 26 1 0 3208 | 6 27 1 0 3209 | 6 28 1 0 3210 | 6 29 1 0 3211 | 7 30 1 0 3212 | 7 31 1 0 3213 | 12 32 1 0 3214 | 12 33 1 0 3215 | 13 34 1 0 3216 | 13 35 1 0 3217 | 15 36 1 0 3218 | 15 37 1 0 3219 | 19 38 1 0 3220 | 21 39 1 0 3221 | 23 40 1 0 3222 | 24 41 1 0 3223 | 25 42 1 0 3224 | 26 43 1 0 3225 | M END 3226 | > (32) 3227 | 10 3228 | 3229 | > (32) 3230 | -62.151018452269994 3231 | 3232 | $$$$ 3233 | 3JW 3234 | RDKit 3D 3235 | 3236 | 43 46 0 0 0 0 0 0 0 0999 V2000 3237 | -3.0423 -0.2403 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3238 | -4.0199 0.7614 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3239 | -5.1095 0.4958 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3240 | -5.3176 -0.5984 -2.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 3241 | -3.1941 -1.3590 -1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 3242 | 3.3569 1.6706 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 3243 | 4.4679 1.5944 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 3244 | 4.8608 -0.0691 -0.1795 S 0 0 0 0 0 6 0 0 0 0 0 0 3245 | 5.1077 -0.8802 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 3246 | 5.8466 0.0365 0.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 3247 | 3.4626 -0.6216 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 3248 | 2.3065 -1.3332 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3249 | 2.5794 -0.0014 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 3250 | 1.5286 -1.1165 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 3251 | 1.5420 -2.2401 2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 3252 | 0.8068 -3.4167 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 3253 | 0.2298 -4.3334 1.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 3254 | 0.1834 -0.5371 1.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 3255 | -0.7147 -0.9074 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 3256 | -0.2990 0.3860 1.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 3257 | -1.5344 0.6177 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 3258 | -1.8481 -0.1426 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3259 | -4.3080 -1.4754 -1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 3260 | -4.2492 2.0552 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3261 | -5.4591 2.5160 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3262 | -5.9720 1.5551 -1.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 3263 | 3.5535 1.0180 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 3264 | 2.3950 1.3844 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3265 | 3.2571 2.6960 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3266 | 4.2277 2.1821 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3267 | 5.3930 1.9979 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3268 | 1.9182 -0.8258 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3269 | 2.5384 -2.3702 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 3270 | 2.2951 1.0196 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3271 | 3.0210 0.0101 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3272 | 1.1142 -1.8976 3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3273 | 2.5733 -2.5428 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3274 | -0.5014 -1.6721 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 3275 | -2.1537 1.3226 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3276 | -4.4006 -2.3891 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 3277 | -3.6050 2.6084 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3278 | -5.9931 3.4412 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 3279 | -6.8438 1.6011 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 3280 | 1 5 1 0 3281 | 1 2 2 0 3282 | 1 22 1 0 3283 | 2 3 1 0 3284 | 2 24 1 0 3285 | 3 4 2 0 3286 | 3 26 1 0 3287 | 4 23 1 0 3288 | 5 23 2 0 3289 | 6 7 1 0 3290 | 7 8 1 0 3291 | 8 11 1 0 3292 | 8 9 2 0 3293 | 8 10 2 0 3294 | 11 12 1 0 3295 | 11 13 1 0 3296 | 12 14 1 0 3297 | 13 14 1 0 3298 | 14 18 1 0 3299 | 14 15 1 0 3300 | 15 16 1 0 3301 | 16 17 3 0 3302 | 18 19 1 0 3303 | 18 20 1 0 3304 | 19 22 2 0 3305 | 20 21 2 0 3306 | 21 22 1 0 3307 | 24 25 2 0 3308 | 25 26 1 0 3309 | 6 27 1 0 3310 | 6 28 1 0 3311 | 6 29 1 0 3312 | 7 30 1 0 3313 | 7 31 1 0 3314 | 12 32 1 0 3315 | 12 33 1 0 3316 | 13 34 1 0 3317 | 13 35 1 0 3318 | 15 36 1 0 3319 | 15 37 1 0 3320 | 19 38 1 0 3321 | 21 39 1 0 3322 | 23 40 1 0 3323 | 24 41 1 0 3324 | 25 42 1 0 3325 | 26 43 1 0 3326 | M END 3327 | > (33) 3328 | 33 3329 | 3330 | > (33) 3331 | -62.15070927737218 3332 | 3333 | $$$$ 3334 | 3JW 3335 | RDKit 3D 3336 | 3337 | 43 46 0 0 0 0 0 0 0 0999 V2000 3338 | -3.2212 0.4556 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3339 | -4.1430 0.6919 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 3340 | -5.1922 1.5425 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3341 | -5.4077 2.1551 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0 3342 | -3.3810 1.0651 1.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 3343 | 5.2459 2.5684 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3344 | 3.9774 1.8218 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 3345 | 4.2607 0.0590 -0.4480 S 0 0 0 0 0 6 0 0 0 0 0 0 3346 | 4.5674 -0.4265 -1.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 3347 | 5.1163 -0.2243 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 3348 | 2.7089 -0.4891 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 3349 | 2.0776 -0.4205 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3350 | 2.2873 -1.9246 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 3351 | 1.2142 -1.6726 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 3352 | 0.9718 -2.7509 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 3353 | 2.1912 -3.1655 2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3354 | 3.1533 -3.4805 3.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 3355 | -0.0908 -1.3113 0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 3356 | -0.9427 -0.3476 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 3357 | -0.6494 -2.0873 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 3358 | -1.8407 -1.5212 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 3359 | -2.0797 -0.4162 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3360 | -4.4512 1.8640 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 3361 | -4.3384 0.3224 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3362 | -5.4919 0.9346 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 3363 | -6.0015 1.6701 -1.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 3364 | 5.0544 3.6448 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3365 | 5.6277 2.2480 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 3366 | 6.0320 2.3914 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3367 | 3.2047 1.9970 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3368 | 3.6129 2.1460 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3369 | 1.5695 0.5316 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 3370 | 2.8083 -0.5613 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3371 | 1.9427 -2.1917 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3372 | 3.0999 -2.6054 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3373 | 0.5222 -3.6366 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3374 | 0.2530 -2.3927 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 3375 | -0.6923 0.3081 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 3376 | -2.4911 -1.9618 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 3377 | -4.5540 2.3296 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3378 | -3.7061 -0.3127 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 3379 | -5.9869 0.9158 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 3380 | -6.8371 2.2374 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 3381 | 1 5 1 0 3382 | 1 2 2 0 3383 | 1 22 1 0 3384 | 2 3 1 0 3385 | 2 24 1 0 3386 | 3 4 2 0 3387 | 3 26 1 0 3388 | 4 23 1 0 3389 | 5 23 2 0 3390 | 6 7 1 0 3391 | 7 8 1 0 3392 | 8 11 1 0 3393 | 8 9 2 0 3394 | 8 10 2 0 3395 | 11 12 1 0 3396 | 11 13 1 0 3397 | 12 14 1 0 3398 | 13 14 1 0 3399 | 14 18 1 0 3400 | 14 15 1 0 3401 | 15 16 1 0 3402 | 16 17 3 0 3403 | 18 19 1 0 3404 | 18 20 1 0 3405 | 19 22 2 0 3406 | 20 21 2 0 3407 | 21 22 1 0 3408 | 24 25 2 0 3409 | 25 26 1 0 3410 | 6 27 1 0 3411 | 6 28 1 0 3412 | 6 29 1 0 3413 | 7 30 1 0 3414 | 7 31 1 0 3415 | 12 32 1 0 3416 | 12 33 1 0 3417 | 13 34 1 0 3418 | 13 35 1 0 3419 | 15 36 1 0 3420 | 15 37 1 0 3421 | 19 38 1 0 3422 | 21 39 1 0 3423 | 23 40 1 0 3424 | 24 41 1 0 3425 | 25 42 1 0 3426 | 26 43 1 0 3427 | M END 3428 | > (34) 3429 | 5 3430 | 3431 | > (34) 3432 | -62.101087284416806 3433 | 3434 | $$$$ 3435 | 3JW 3436 | RDKit 3D 3437 | 3438 | 43 46 0 0 0 0 0 0 0 0999 V2000 3439 | -3.1854 0.6313 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 3440 | -3.6306 0.6163 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 3441 | -4.9699 0.9366 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 3442 | -5.8641 1.2612 0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 3443 | -4.0424 0.9780 1.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 3444 | 3.1901 2.0096 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 3445 | 4.4330 1.4538 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3446 | 4.5651 -0.3296 -0.8429 S 0 0 0 0 0 6 0 0 0 0 0 0 3447 | 5.7327 -0.7108 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 3448 | 4.4091 -0.7432 -2.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 3449 | 3.2407 -0.8806 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 3450 | 2.6996 -0.4891 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3451 | 1.8783 -1.2084 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 3452 | 1.4127 -1.3063 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 3453 | 1.3815 -2.6816 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3454 | 0.3573 -3.5385 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3455 | -0.4578 -4.1773 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 3456 | 0.1975 -0.5176 1.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 3457 | -0.9389 -0.5107 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3458 | 0.0902 0.2116 2.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 3459 | -1.1455 0.7156 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3460 | -1.8307 0.3253 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3461 | -5.3146 1.2601 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3462 | -3.0992 0.3801 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 3463 | -4.1206 0.5402 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 3464 | -5.2530 0.8728 -2.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 3465 | 3.0882 1.6523 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 3466 | 2.2869 1.7295 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3467 | 3.2339 3.1031 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3468 | 4.4904 1.7491 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3469 | 5.3247 1.8413 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3470 | 2.5839 0.5965 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 3471 | 3.3089 -0.8510 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 3472 | 1.4434 -0.4033 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3473 | 1.8463 -2.1363 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3474 | 1.1978 -2.5913 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 3475 | 2.3551 -3.1768 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3476 | -1.0247 -1.1097 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3477 | -1.5085 1.3460 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3478 | -5.9769 1.5194 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3479 | -2.0800 0.1254 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3480 | -4.1385 0.4493 -3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 3481 | -6.1661 1.0583 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3482 | 1 5 1 0 3483 | 1 2 2 0 3484 | 1 22 1 0 3485 | 2 3 1 0 3486 | 2 24 1 0 3487 | 3 4 2 0 3488 | 3 26 1 0 3489 | 4 23 1 0 3490 | 5 23 2 0 3491 | 6 7 1 0 3492 | 7 8 1 0 3493 | 8 11 1 0 3494 | 8 9 2 0 3495 | 8 10 2 0 3496 | 11 12 1 0 3497 | 11 13 1 0 3498 | 12 14 1 0 3499 | 13 14 1 0 3500 | 14 18 1 0 3501 | 14 15 1 0 3502 | 15 16 1 0 3503 | 16 17 3 0 3504 | 18 19 1 0 3505 | 18 20 1 0 3506 | 19 22 2 0 3507 | 20 21 2 0 3508 | 21 22 1 0 3509 | 24 25 2 0 3510 | 25 26 1 0 3511 | 6 27 1 0 3512 | 6 28 1 0 3513 | 6 29 1 0 3514 | 7 30 1 0 3515 | 7 31 1 0 3516 | 12 32 1 0 3517 | 12 33 1 0 3518 | 13 34 1 0 3519 | 13 35 1 0 3520 | 15 36 1 0 3521 | 15 37 1 0 3522 | 19 38 1 0 3523 | 21 39 1 0 3524 | 23 40 1 0 3525 | 24 41 1 0 3526 | 25 42 1 0 3527 | 26 43 1 0 3528 | M END 3529 | > (35) 3530 | 37 3531 | 3532 | > (35) 3533 | -61.699660730678545 3534 | 3535 | $$$$ 3536 | 3JW 3537 | RDKit 3D 3538 | 3539 | 43 46 0 0 0 0 0 0 0 0999 V2000 3540 | -3.2972 0.9603 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3541 | -4.0797 0.5541 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3542 | -5.2227 1.3099 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3543 | -5.6516 2.3658 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 3544 | -3.6981 2.0067 1.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 3545 | 5.7762 2.2639 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3546 | 4.4577 1.6057 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3547 | 4.0371 0.3212 -0.7971 S 0 0 0 0 0 6 0 0 0 0 0 0 3548 | 3.7731 0.9261 -2.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 3549 | 4.9693 -0.7747 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 3550 | 2.5518 -0.1977 -0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 3551 | 2.3546 -1.0098 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3552 | 1.6295 -1.1250 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 3553 | 1.0261 -1.5720 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3554 | 0.6700 -3.0312 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 3555 | 1.7324 -3.9617 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3556 | 2.5679 -4.6964 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 3557 | -0.1244 -0.7244 0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 3558 | -1.1718 -0.3469 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3559 | -0.3285 -0.4410 2.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 3560 | -1.4758 0.2433 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3561 | -2.0698 0.3090 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 3562 | -4.8313 2.6435 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 3563 | -4.0784 -0.4697 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3564 | -5.1894 -0.2912 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 3565 | -5.8728 0.7976 -1.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 3566 | 5.7340 2.7211 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3567 | 6.5923 1.5344 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3568 | 6.0186 3.0458 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3569 | 4.5179 1.1462 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3570 | 3.6489 2.3422 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3571 | 2.2943 -0.3900 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 3572 | 3.1547 -1.7447 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3573 | 2.1792 -1.8980 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 3574 | 0.9844 -0.6015 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 3575 | -0.2384 -3.2914 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 3576 | 0.4432 -3.1964 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 3577 | -1.1752 -0.5405 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 3578 | -1.8505 0.6545 3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3579 | -5.1166 3.4841 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3580 | -3.3537 -1.2629 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 3581 | -5.5539 -0.8446 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3582 | -6.7333 1.1762 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3583 | 1 5 1 0 3584 | 1 2 2 0 3585 | 1 22 1 0 3586 | 2 3 1 0 3587 | 2 24 1 0 3588 | 3 4 2 0 3589 | 3 26 1 0 3590 | 4 23 1 0 3591 | 5 23 2 0 3592 | 6 7 1 0 3593 | 7 8 1 0 3594 | 8 11 1 0 3595 | 8 9 2 0 3596 | 8 10 2 0 3597 | 11 12 1 0 3598 | 11 13 1 0 3599 | 12 14 1 0 3600 | 13 14 1 0 3601 | 14 18 1 0 3602 | 14 15 1 0 3603 | 15 16 1 0 3604 | 16 17 3 0 3605 | 18 19 1 0 3606 | 18 20 1 0 3607 | 19 22 2 0 3608 | 20 21 2 0 3609 | 21 22 1 0 3610 | 24 25 2 0 3611 | 25 26 1 0 3612 | 6 27 1 0 3613 | 6 28 1 0 3614 | 6 29 1 0 3615 | 7 30 1 0 3616 | 7 31 1 0 3617 | 12 32 1 0 3618 | 12 33 1 0 3619 | 13 34 1 0 3620 | 13 35 1 0 3621 | 15 36 1 0 3622 | 15 37 1 0 3623 | 19 38 1 0 3624 | 21 39 1 0 3625 | 23 40 1 0 3626 | 24 41 1 0 3627 | 25 42 1 0 3628 | 26 43 1 0 3629 | M END 3630 | > (36) 3631 | 9 3632 | 3633 | > (36) 3634 | -61.613222595180176 3635 | 3636 | $$$$ 3637 | 3JW 3638 | RDKit 3D 3639 | 3640 | 43 46 0 0 0 0 0 0 0 0999 V2000 3641 | -3.4039 0.5905 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 3642 | -3.9098 0.7345 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3643 | -5.2527 1.0797 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3644 | -6.0989 1.2925 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 3645 | -4.2094 0.8201 1.8393 N 0 0 0 0 0 0 0 0 0 0 0 0 3646 | 5.3856 2.2401 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 3647 | 4.2219 1.4001 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3648 | 4.4650 -0.3320 -0.7922 S 0 0 0 0 0 6 0 0 0 0 0 0 3649 | 4.4532 -0.4831 -2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 3650 | 5.5545 -0.8344 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 3651 | 3.0576 -1.0359 -0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 3652 | 1.6898 -0.9361 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3653 | 2.4812 -0.9924 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3654 | 1.1266 -1.4761 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 3655 | 0.8719 -2.9768 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 3656 | 0.6242 -3.4561 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 3657 | 0.4291 -3.8463 3.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 3658 | -0.0332 -0.6791 1.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 3659 | -1.2102 -0.5780 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 3660 | -0.0371 -0.0001 2.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 3661 | -1.2654 0.5227 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3662 | -2.0363 0.2285 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3663 | -5.4929 1.1460 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 3664 | -3.4394 0.6532 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 3665 | -4.5000 0.9245 -2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3666 | -5.5966 1.1779 -1.9251 N 0 0 0 0 0 0 0 0 0 0 0 0 3667 | 5.2247 3.2938 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3668 | 6.3248 1.9196 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3669 | 5.5022 2.1578 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 3670 | 4.1258 1.4911 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 3671 | 3.2949 1.7237 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3672 | 1.4261 0.0956 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3673 | 1.5416 -1.5750 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3674 | 2.9849 -1.6770 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3675 | 2.5063 0.0188 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 3676 | 1.7321 -3.5219 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 3677 | 0.0200 -3.2405 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 3678 | -1.3637 -1.0978 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3679 | -1.5561 1.1026 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3680 | -6.1131 1.3103 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3681 | -2.4336 0.4316 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 3682 | -4.5677 0.9666 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3683 | -6.5237 1.4169 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3684 | 1 5 1 0 3685 | 1 2 2 0 3686 | 1 22 1 0 3687 | 2 3 1 0 3688 | 2 24 1 0 3689 | 3 4 2 0 3690 | 3 26 1 0 3691 | 4 23 1 0 3692 | 5 23 2 0 3693 | 6 7 1 0 3694 | 7 8 1 0 3695 | 8 11 1 0 3696 | 8 9 2 0 3697 | 8 10 2 0 3698 | 11 12 1 0 3699 | 11 13 1 0 3700 | 12 14 1 0 3701 | 13 14 1 0 3702 | 14 18 1 0 3703 | 14 15 1 0 3704 | 15 16 1 0 3705 | 16 17 3 0 3706 | 18 19 1 0 3707 | 18 20 1 0 3708 | 19 22 2 0 3709 | 20 21 2 0 3710 | 21 22 1 0 3711 | 24 25 2 0 3712 | 25 26 1 0 3713 | 6 27 1 0 3714 | 6 28 1 0 3715 | 6 29 1 0 3716 | 7 30 1 0 3717 | 7 31 1 0 3718 | 12 32 1 0 3719 | 12 33 1 0 3720 | 13 34 1 0 3721 | 13 35 1 0 3722 | 15 36 1 0 3723 | 15 37 1 0 3724 | 19 38 1 0 3725 | 21 39 1 0 3726 | 23 40 1 0 3727 | 24 41 1 0 3728 | 25 42 1 0 3729 | 26 43 1 0 3730 | M END 3731 | > (37) 3732 | 34 3733 | 3734 | > (37) 3735 | -61.528159672926634 3736 | 3737 | $$$$ 3738 | 3JW 3739 | RDKit 3D 3740 | 3741 | 43 46 0 0 0 0 0 0 0 0999 V2000 3742 | -3.5759 0.1980 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3743 | -4.7590 -0.0033 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3744 | -5.9156 0.4664 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3745 | -6.0152 1.0864 1.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 3746 | -3.6170 0.8349 1.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 3747 | 6.7413 0.0730 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3748 | 5.2731 0.0483 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3749 | 4.3170 -0.9131 1.6932 S 0 0 0 0 0 6 0 0 0 0 0 0 3750 | 4.3266 -0.2227 2.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 3751 | 4.7160 -2.2982 1.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 3752 | 2.7829 -0.7797 1.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 3753 | 1.8505 0.3630 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3754 | 2.1664 -1.3912 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3755 | 1.3465 -0.0938 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 3756 | 1.8096 0.7020 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 3757 | 1.2598 2.0627 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3758 | 0.8360 3.1406 -1.5341 N 0 0 0 0 0 0 0 0 0 0 0 0 3759 | -0.1006 -0.3908 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 3760 | -1.0860 0.3219 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3761 | -0.5747 -1.3392 -1.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 3762 | -1.8984 -1.2768 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3763 | -2.2846 -0.2439 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3764 | -4.8160 1.2344 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 3765 | -5.1654 -0.5572 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 3766 | -6.5355 -0.4256 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 3767 | -6.9773 0.1961 -0.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 3768 | 7.1603 -0.9381 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 3769 | 7.3098 0.6645 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3770 | 6.8867 0.5141 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3771 | 4.8674 1.0640 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3772 | 5.1439 -0.4032 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 3773 | 2.3596 1.3312 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 3774 | 1.1427 0.3174 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3775 | 2.8934 -1.6454 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3776 | 1.6078 -2.2945 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3777 | 1.5300 0.1920 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 3778 | 2.9045 0.7735 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 3779 | -0.8818 1.1551 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3780 | -2.5207 -1.9909 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3781 | -4.8132 1.7366 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3782 | -4.5338 -0.9972 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3783 | -7.2285 -0.7116 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3784 | -7.9324 0.4403 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3785 | 1 5 1 0 3786 | 1 2 2 0 3787 | 1 22 1 0 3788 | 2 3 1 0 3789 | 2 24 1 0 3790 | 3 4 2 0 3791 | 3 26 1 0 3792 | 4 23 1 0 3793 | 5 23 2 0 3794 | 6 7 1 0 3795 | 7 8 1 0 3796 | 8 11 1 0 3797 | 8 9 2 0 3798 | 8 10 2 0 3799 | 11 12 1 0 3800 | 11 13 1 0 3801 | 12 14 1 0 3802 | 13 14 1 0 3803 | 14 18 1 0 3804 | 14 15 1 0 3805 | 15 16 1 0 3806 | 16 17 3 0 3807 | 18 19 1 0 3808 | 18 20 1 0 3809 | 19 22 2 0 3810 | 20 21 2 0 3811 | 21 22 1 0 3812 | 24 25 2 0 3813 | 25 26 1 0 3814 | 6 27 1 0 3815 | 6 28 1 0 3816 | 6 29 1 0 3817 | 7 30 1 0 3818 | 7 31 1 0 3819 | 12 32 1 0 3820 | 12 33 1 0 3821 | 13 34 1 0 3822 | 13 35 1 0 3823 | 15 36 1 0 3824 | 15 37 1 0 3825 | 19 38 1 0 3826 | 21 39 1 0 3827 | 23 40 1 0 3828 | 24 41 1 0 3829 | 25 42 1 0 3830 | 26 43 1 0 3831 | M END 3832 | > (38) 3833 | 30 3834 | 3835 | > (38) 3836 | -60.9382160945929 3837 | 3838 | $$$$ 3839 | 3JW 3840 | RDKit 3D 3841 | 3842 | 43 46 0 0 0 0 0 0 0 0999 V2000 3843 | -3.1161 0.7368 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3844 | -4.2925 0.5527 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 3845 | -5.3283 1.4274 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3846 | -5.3202 2.4101 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 3847 | -3.0591 1.7066 0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 3848 | 5.2470 2.3154 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 3849 | 4.1108 1.3689 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3850 | 4.6346 0.1147 0.6102 S 0 0 0 0 0 6 0 0 0 0 0 0 3851 | 4.9395 0.7692 1.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 3852 | 5.5869 -0.7474 -0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 3853 | 3.2311 -0.7673 0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 3854 | 2.4512 -1.5479 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3855 | 1.9803 -0.3502 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 3856 | 1.2225 -1.5071 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 3857 | 0.8835 -2.7754 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3858 | 2.0096 -3.3299 2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3859 | 2.8736 -3.7874 2.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 3860 | 0.0145 -1.0193 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 3861 | -0.9495 -0.2348 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 3862 | -0.2959 -1.4253 -1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 3863 | -1.4602 -0.8175 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3864 | -1.9327 -0.0698 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3865 | -4.1474 2.4771 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3866 | -4.7932 -0.3193 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 3867 | -6.0883 0.0607 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3868 | -6.3985 1.1257 -1.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 3869 | 6.0905 1.7769 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3870 | 4.9117 3.0734 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3871 | 5.6118 2.8278 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3872 | 3.7654 0.8628 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 3873 | 3.2827 1.9219 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3874 | 2.3528 -1.0113 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3875 | 2.8813 -2.5343 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3876 | 2.0431 -0.4146 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 3877 | 1.6901 0.6691 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3878 | 0.0645 -2.5764 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3879 | 0.5189 -3.5467 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 3880 | -0.8713 0.1473 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3881 | -1.9077 -0.9476 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3882 | -4.0666 3.2472 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3883 | -4.2786 -1.1468 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 3884 | -6.8138 -0.3371 -2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3885 | -7.2781 1.6217 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 3886 | 1 5 1 0 3887 | 1 2 2 0 3888 | 1 22 1 0 3889 | 2 3 1 0 3890 | 2 24 1 0 3891 | 3 4 2 0 3892 | 3 26 1 0 3893 | 4 23 1 0 3894 | 5 23 2 0 3895 | 6 7 1 0 3896 | 7 8 1 0 3897 | 8 11 1 0 3898 | 8 9 2 0 3899 | 8 10 2 0 3900 | 11 12 1 0 3901 | 11 13 1 0 3902 | 12 14 1 0 3903 | 13 14 1 0 3904 | 14 18 1 0 3905 | 14 15 1 0 3906 | 15 16 1 0 3907 | 16 17 3 0 3908 | 18 19 1 0 3909 | 18 20 1 0 3910 | 19 22 2 0 3911 | 20 21 2 0 3912 | 21 22 1 0 3913 | 24 25 2 0 3914 | 25 26 1 0 3915 | 6 27 1 0 3916 | 6 28 1 0 3917 | 6 29 1 0 3918 | 7 30 1 0 3919 | 7 31 1 0 3920 | 12 32 1 0 3921 | 12 33 1 0 3922 | 13 34 1 0 3923 | 13 35 1 0 3924 | 15 36 1 0 3925 | 15 37 1 0 3926 | 19 38 1 0 3927 | 21 39 1 0 3928 | 23 40 1 0 3929 | 24 41 1 0 3930 | 25 42 1 0 3931 | 26 43 1 0 3932 | M END 3933 | > (39) 3934 | 19 3935 | 3936 | > (39) 3937 | -60.82011555797665 3938 | 3939 | $$$$ 3940 | 3JW 3941 | RDKit 3D 3942 | 3943 | 43 46 0 0 0 0 0 0 0 0999 V2000 3944 | -3.8509 -0.6725 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3945 | -4.1982 0.5601 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 3946 | -5.5600 0.8218 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 3947 | -6.5600 0.0256 -0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 3948 | -4.8209 -1.5278 0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 3949 | 6.3233 1.0082 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 3950 | 4.9593 0.5168 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3951 | 3.8057 0.4797 -1.3845 S 0 0 0 0 0 6 0 0 0 0 0 0 3952 | 3.5456 1.8418 -1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 3953 | 4.2399 -0.5307 -2.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 3954 | 2.4107 -0.0812 -0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 3955 | 1.5062 0.5974 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3956 | 2.1103 -1.4102 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3957 | 1.0527 -0.7731 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3958 | 1.2074 -1.0220 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3959 | 2.5452 -0.6685 2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 3960 | 3.6115 -0.3645 3.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 3961 | -0.3183 -1.1609 0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 3962 | -1.3999 -0.3220 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3963 | -0.6526 -2.4579 0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 3964 | -1.9650 -2.4226 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3965 | -2.4860 -1.1108 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3966 | -6.1007 -1.1329 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3967 | -3.5451 1.6870 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3968 | -4.5157 2.5923 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3969 | -5.7353 2.0535 -1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 3970 | 6.7448 0.3569 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 3971 | 7.0153 1.0260 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 3972 | 6.2625 2.0201 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3973 | 5.0370 -0.4980 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 3974 | 4.5492 1.1847 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 3975 | 0.7655 1.2039 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3976 | 2.0401 1.2535 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 3977 | 1.7498 -2.1055 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 3978 | 2.9780 -1.8635 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3979 | 1.0180 -2.0771 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 3980 | 0.4654 -0.4363 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 3981 | -1.3168 0.7375 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3982 | -2.4984 -3.3511 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3983 | -6.8540 -1.8374 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 3984 | -2.4813 1.8240 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3985 | -4.4449 3.5626 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3986 | -6.6393 2.4734 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3987 | 1 5 1 0 3988 | 1 2 2 0 3989 | 1 22 1 0 3990 | 2 3 1 0 3991 | 2 24 1 0 3992 | 3 4 2 0 3993 | 3 26 1 0 3994 | 4 23 1 0 3995 | 5 23 2 0 3996 | 6 7 1 0 3997 | 7 8 1 0 3998 | 8 11 1 0 3999 | 8 9 2 0 4000 | 8 10 2 0 4001 | 11 12 1 0 4002 | 11 13 1 0 4003 | 12 14 1 0 4004 | 13 14 1 0 4005 | 14 18 1 0 4006 | 14 15 1 0 4007 | 15 16 1 0 4008 | 16 17 3 0 4009 | 18 19 1 0 4010 | 18 20 1 0 4011 | 19 22 2 0 4012 | 20 21 2 0 4013 | 21 22 1 0 4014 | 24 25 2 0 4015 | 25 26 1 0 4016 | 6 27 1 0 4017 | 6 28 1 0 4018 | 6 29 1 0 4019 | 7 30 1 0 4020 | 7 31 1 0 4021 | 12 32 1 0 4022 | 12 33 1 0 4023 | 13 34 1 0 4024 | 13 35 1 0 4025 | 15 36 1 0 4026 | 15 37 1 0 4027 | 19 38 1 0 4028 | 21 39 1 0 4029 | 23 40 1 0 4030 | 24 41 1 0 4031 | 25 42 1 0 4032 | 26 43 1 0 4033 | M END 4034 | > (40) 4035 | 8 4036 | 4037 | > (40) 4038 | -60.81412806317253 4039 | 4040 | $$$$ 4041 | 3JW 4042 | RDKit 3D 4043 | 4044 | 43 46 0 0 0 0 0 0 0 0999 V2000 4045 | -3.1987 -0.1986 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4046 | -4.0438 0.9129 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4047 | -5.2175 0.7100 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4048 | -5.6165 -0.4198 -1.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 4049 | -3.5458 -1.3635 -1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 4050 | 4.0981 2.4546 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 4051 | 4.2027 1.5552 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 4052 | 4.2923 -0.1849 -0.9703 S 0 0 0 0 0 6 0 0 0 0 0 0 4053 | 4.2758 -0.9228 -2.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 4054 | 5.3349 -0.3955 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 4055 | 2.8036 -0.4594 -0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 4056 | 2.0679 -1.7618 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4057 | 2.5655 -0.4522 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4058 | 1.3766 -1.4421 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4059 | 1.1562 -2.5435 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 4060 | 2.3515 -3.3585 2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 4061 | 3.2956 -4.0063 2.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 4062 | 0.1015 -0.6912 0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0 4063 | -0.9001 -1.0396 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4064 | -0.2649 0.2788 1.7515 N 0 0 0 0 0 0 0 0 0 0 0 0 4065 | -1.4960 0.6100 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 4066 | -1.9464 -0.1688 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4067 | -4.7179 -1.4058 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 4068 | -4.0637 2.2762 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4069 | -5.2388 2.8419 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 4070 | -5.9311 1.8767 -1.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 4071 | 4.1518 3.5045 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 4072 | 4.9077 2.2651 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4073 | 3.1480 2.3112 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 4074 | 5.1159 1.7861 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 4075 | 3.3506 1.6973 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4076 | 2.7539 -2.6167 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4077 | 1.4454 -1.8355 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 4078 | 2.3406 0.5426 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4079 | 3.4191 -0.8534 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 4080 | 0.8323 -2.1110 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4081 | 0.3495 -3.2096 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4082 | -0.8045 -1.8520 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4083 | -2.0185 1.3892 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4084 | -4.9678 -2.3536 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4085 | -3.3028 2.8030 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4086 | -5.6362 3.8437 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4087 | -6.8260 1.9870 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 4088 | 1 5 1 0 4089 | 1 2 2 0 4090 | 1 22 1 0 4091 | 2 3 1 0 4092 | 2 24 1 0 4093 | 3 4 2 0 4094 | 3 26 1 0 4095 | 4 23 1 0 4096 | 5 23 2 0 4097 | 6 7 1 0 4098 | 7 8 1 0 4099 | 8 11 1 0 4100 | 8 9 2 0 4101 | 8 10 2 0 4102 | 11 12 1 0 4103 | 11 13 1 0 4104 | 12 14 1 0 4105 | 13 14 1 0 4106 | 14 18 1 0 4107 | 14 15 1 0 4108 | 15 16 1 0 4109 | 16 17 3 0 4110 | 18 19 1 0 4111 | 18 20 1 0 4112 | 19 22 2 0 4113 | 20 21 2 0 4114 | 21 22 1 0 4115 | 24 25 2 0 4116 | 25 26 1 0 4117 | 6 27 1 0 4118 | 6 28 1 0 4119 | 6 29 1 0 4120 | 7 30 1 0 4121 | 7 31 1 0 4122 | 12 32 1 0 4123 | 12 33 1 0 4124 | 13 34 1 0 4125 | 13 35 1 0 4126 | 15 36 1 0 4127 | 15 37 1 0 4128 | 19 38 1 0 4129 | 21 39 1 0 4130 | 23 40 1 0 4131 | 24 41 1 0 4132 | 25 42 1 0 4133 | 26 43 1 0 4134 | M END 4135 | > (41) 4136 | 38 4137 | 4138 | > (41) 4139 | -60.680825455141274 4140 | 4141 | $$$$ 4142 | 3JW 4143 | RDKit 3D 4144 | 4145 | 43 46 0 0 0 0 0 0 0 0999 V2000 4146 | -3.7861 0.4604 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 4147 | -4.2206 0.2616 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 4148 | -5.5961 0.1635 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 4149 | -6.5361 0.2456 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 4150 | -4.6950 0.5771 1.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 4151 | 6.4445 -0.5217 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 4152 | 5.0204 -0.4435 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4153 | 4.1159 0.8845 -1.1457 S 0 0 0 0 0 6 0 0 0 0 0 0 4154 | 4.6915 2.1409 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0 4155 | 3.9505 0.5542 -2.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 4156 | 2.6220 0.7507 -0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 4157 | 1.5556 -0.2522 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 4158 | 2.1756 1.0642 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4159 | 1.1707 -0.1207 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 4160 | 1.5335 -1.2766 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 4161 | 0.7904 -2.4924 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 4162 | 0.2104 -3.4389 1.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 4163 | -0.2110 0.3534 1.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 4164 | -1.3186 -0.0381 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4165 | -0.5033 1.1046 2.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 4166 | -1.8300 1.2492 2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4167 | -2.3961 0.5816 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4168 | -5.9973 0.4574 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 4169 | -3.6545 0.1439 -1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 4170 | -4.6862 -0.0419 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4171 | -5.8600 -0.0322 -2.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 4172 | 6.4648 -0.7005 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 4173 | 6.9820 -1.3380 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4174 | 6.9854 0.4099 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 4175 | 5.0171 -0.2557 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 4176 | 4.4909 -1.3772 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 4177 | 0.8241 0.0830 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4178 | 1.9385 -1.2311 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4179 | 1.7591 2.0756 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4180 | 2.9749 0.9742 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4181 | 1.3463 -1.0133 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 4182 | 2.6063 -1.4958 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4183 | -1.2553 -0.7232 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 4184 | -2.3413 1.8265 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 4185 | -6.6979 0.5431 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4186 | -2.6074 0.1974 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4187 | -4.6867 -0.1727 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4188 | -6.7907 -0.1372 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 4189 | 1 5 1 0 4190 | 1 2 2 0 4191 | 1 22 1 0 4192 | 2 3 1 0 4193 | 2 24 1 0 4194 | 3 4 2 0 4195 | 3 26 1 0 4196 | 4 23 1 0 4197 | 5 23 2 0 4198 | 6 7 1 0 4199 | 7 8 1 0 4200 | 8 11 1 0 4201 | 8 9 2 0 4202 | 8 10 2 0 4203 | 11 12 1 0 4204 | 11 13 1 0 4205 | 12 14 1 0 4206 | 13 14 1 0 4207 | 14 18 1 0 4208 | 14 15 1 0 4209 | 15 16 1 0 4210 | 16 17 3 0 4211 | 18 19 1 0 4212 | 18 20 1 0 4213 | 19 22 2 0 4214 | 20 21 2 0 4215 | 21 22 1 0 4216 | 24 25 2 0 4217 | 25 26 1 0 4218 | 6 27 1 0 4219 | 6 28 1 0 4220 | 6 29 1 0 4221 | 7 30 1 0 4222 | 7 31 1 0 4223 | 12 32 1 0 4224 | 12 33 1 0 4225 | 13 34 1 0 4226 | 13 35 1 0 4227 | 15 36 1 0 4228 | 15 37 1 0 4229 | 19 38 1 0 4230 | 21 39 1 0 4231 | 23 40 1 0 4232 | 24 41 1 0 4233 | 25 42 1 0 4234 | 26 43 1 0 4235 | M END 4236 | > (42) 4237 | 22 4238 | 4239 | > (42) 4240 | -60.28595176288945 4241 | 4242 | $$$$ 4243 | 3JW 4244 | RDKit 3D 4245 | 4246 | 43 46 0 0 0 0 0 0 0 0999 V2000 4247 | -2.5961 0.7781 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 4248 | -3.9899 0.6708 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 4249 | -4.7002 1.7301 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 4250 | -4.1985 2.8242 -1.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 4251 | -2.0355 1.8578 -1.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 4252 | 2.7054 2.8043 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4253 | 3.9409 2.0057 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 4254 | 4.2148 0.6109 -0.2445 S 0 0 0 0 0 6 0 0 0 0 0 0 4255 | 4.2286 1.0758 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 4256 | 5.3028 -0.1764 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 4257 | 2.7995 -0.2771 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 4258 | 2.4490 -1.0976 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4259 | 2.3739 -1.4182 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 4260 | 1.5200 -1.9703 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4261 | 1.4867 -3.4815 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4262 | 2.8107 -4.1123 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4263 | 3.8574 -4.6075 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 4264 | 0.1267 -1.4192 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 4265 | -0.4019 -0.4049 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4266 | -0.7488 -1.8946 1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 4267 | -1.8500 -1.1649 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4268 | -1.7041 -0.2249 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4269 | -2.8565 2.8037 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 4270 | -4.9642 -0.2552 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4271 | -6.2134 0.2733 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 4272 | -6.0365 1.4817 -0.8368 N 0 0 0 0 0 0 0 0 0 0 0 0 4273 | 2.6002 3.6627 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4274 | 2.7646 3.1809 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4275 | 1.7977 2.1988 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4276 | 3.8761 1.6219 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 4277 | 4.8337 2.6349 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 4278 | 1.9726 -0.5064 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4279 | 3.3205 -1.6098 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 4280 | 1.8568 -1.1121 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4281 | 3.2324 -2.0307 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4282 | 1.0495 -3.7255 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4283 | 0.8474 -3.9477 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 4284 | 0.1637 0.1274 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 4285 | -2.7052 -1.3440 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4286 | -2.3748 3.6532 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4287 | -4.7857 -1.2137 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4288 | -7.2066 -0.1074 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4289 | -6.7635 2.1058 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4290 | 1 5 1 0 4291 | 1 2 2 0 4292 | 1 22 1 0 4293 | 2 3 1 0 4294 | 2 24 1 0 4295 | 3 4 2 0 4296 | 3 26 1 0 4297 | 4 23 1 0 4298 | 5 23 2 0 4299 | 6 7 1 0 4300 | 7 8 1 0 4301 | 8 11 1 0 4302 | 8 9 2 0 4303 | 8 10 2 0 4304 | 11 12 1 0 4305 | 11 13 1 0 4306 | 12 14 1 0 4307 | 13 14 1 0 4308 | 14 18 1 0 4309 | 14 15 1 0 4310 | 15 16 1 0 4311 | 16 17 3 0 4312 | 18 19 1 0 4313 | 18 20 1 0 4314 | 19 22 2 0 4315 | 20 21 2 0 4316 | 21 22 1 0 4317 | 24 25 2 0 4318 | 25 26 1 0 4319 | 6 27 1 0 4320 | 6 28 1 0 4321 | 6 29 1 0 4322 | 7 30 1 0 4323 | 7 31 1 0 4324 | 12 32 1 0 4325 | 12 33 1 0 4326 | 13 34 1 0 4327 | 13 35 1 0 4328 | 15 36 1 0 4329 | 15 37 1 0 4330 | 19 38 1 0 4331 | 21 39 1 0 4332 | 23 40 1 0 4333 | 24 41 1 0 4334 | 25 42 1 0 4335 | 26 43 1 0 4336 | M END 4337 | > (43) 4338 | 4 4339 | 4340 | > (43) 4341 | -60.21269547496001 4342 | 4343 | $$$$ 4344 | 3JW 4345 | RDKit 3D 4346 | 4347 | 43 46 0 0 0 0 0 0 0 0999 V2000 4348 | -3.6317 -0.3641 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4349 | -3.7083 0.6833 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 4350 | -4.9852 1.1739 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4351 | -6.1343 0.7511 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 4352 | -4.7660 -0.8490 0.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 4353 | 5.6311 1.5015 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 4354 | 4.5903 0.7202 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4355 | 2.9407 1.0469 -1.2259 S 0 0 0 0 0 6 0 0 0 0 0 0 4356 | 2.6045 2.4218 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 4357 | 2.8367 0.5114 -2.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 4358 | 1.9972 0.0890 -0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 4359 | 1.7413 0.1887 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 4360 | 1.8914 -1.3902 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4361 | 1.1912 -1.2630 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4362 | 1.7308 -2.1681 2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4363 | 1.2805 -1.7157 3.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 4364 | 0.9607 -1.3020 4.6626 N 0 0 0 0 0 0 0 0 0 0 0 0 4365 | -0.2848 -1.3866 1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 4366 | -1.1449 -0.4204 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 4367 | -0.8951 -2.5688 1.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 4368 | -2.1795 -2.3177 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 4369 | -2.3949 -1.0011 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 4370 | -5.9325 -0.2669 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 4371 | -2.8308 1.4322 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4372 | -3.5881 2.3532 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4373 | -4.8947 2.1867 -1.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 4374 | 5.6121 1.2349 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 4375 | 5.4538 2.5790 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 4376 | 6.6326 1.2913 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4377 | 4.6170 1.0050 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4378 | 4.7755 -0.3533 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 4379 | 2.6708 0.3241 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4380 | 1.0593 0.9960 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4381 | 1.3038 -1.8102 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4382 | 2.8734 -1.8751 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4383 | 2.8284 -2.1535 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 4384 | 1.4501 -3.2150 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4385 | -0.8113 0.5794 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4386 | -2.9126 -3.1045 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4387 | -6.8194 -0.6707 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4388 | -1.7595 1.3141 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 4389 | -3.3102 3.1030 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4390 | -5.6893 2.7092 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4391 | 1 5 1 0 4392 | 1 2 2 0 4393 | 1 22 1 0 4394 | 2 3 1 0 4395 | 2 24 1 0 4396 | 3 4 2 0 4397 | 3 26 1 0 4398 | 4 23 1 0 4399 | 5 23 2 0 4400 | 6 7 1 0 4401 | 7 8 1 0 4402 | 8 11 1 0 4403 | 8 9 2 0 4404 | 8 10 2 0 4405 | 11 12 1 0 4406 | 11 13 1 0 4407 | 12 14 1 0 4408 | 13 14 1 0 4409 | 14 18 1 0 4410 | 14 15 1 0 4411 | 15 16 1 0 4412 | 16 17 3 0 4413 | 18 19 1 0 4414 | 18 20 1 0 4415 | 19 22 2 0 4416 | 20 21 2 0 4417 | 21 22 1 0 4418 | 24 25 2 0 4419 | 25 26 1 0 4420 | 6 27 1 0 4421 | 6 28 1 0 4422 | 6 29 1 0 4423 | 7 30 1 0 4424 | 7 31 1 0 4425 | 12 32 1 0 4426 | 12 33 1 0 4427 | 13 34 1 0 4428 | 13 35 1 0 4429 | 15 36 1 0 4430 | 15 37 1 0 4431 | 19 38 1 0 4432 | 21 39 1 0 4433 | 23 40 1 0 4434 | 24 41 1 0 4435 | 25 42 1 0 4436 | 26 43 1 0 4437 | M END 4438 | > (44) 4439 | 12 4440 | 4441 | > (44) 4442 | -59.97734676716037 4443 | 4444 | $$$$ 4445 | 3JW 4446 | RDKit 3D 4447 | 4448 | 43 46 0 0 0 0 0 0 0 0999 V2000 4449 | -3.2174 0.7574 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4450 | -4.5496 0.3694 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4451 | -5.4219 1.3857 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 4452 | -5.1253 2.6780 -1.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 4453 | -2.8590 2.0497 -0.5214 N 0 0 0 0 0 0 0 0 0 0 0 0 4454 | 6.3919 1.4536 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 4455 | 5.1314 0.6117 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 4456 | 3.6664 1.6383 0.3803 S 0 0 0 0 0 6 0 0 0 0 0 0 4457 | 3.6482 2.3201 -0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 4458 | 3.5593 2.3553 1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 4459 | 2.4424 0.5048 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 4460 | 1.9859 -0.4168 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 4461 | 2.0929 -0.4842 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 4462 | 1.2886 -1.2996 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 4463 | 1.6334 -2.7841 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 4464 | 1.2232 -3.4730 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 4465 | 0.9390 -3.9842 -1.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 4466 | -0.1804 -1.0526 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 4467 | -0.8362 0.0251 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4468 | -1.0092 -1.9031 1.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 4469 | -2.2196 -1.3673 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 4470 | -2.1821 -0.1675 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4471 | -3.8186 2.9220 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 4472 | -5.3303 -0.8226 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 4473 | -6.6338 -0.4928 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 4474 | -6.6740 0.8533 -1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 4475 | 6.4704 2.0900 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 4476 | 7.2770 0.8115 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 4477 | 6.4021 2.1046 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 4478 | 5.1343 -0.0255 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 4479 | 5.0636 -0.0097 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 4480 | 1.3446 0.0764 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4481 | 2.8224 -0.8921 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 4482 | 2.9828 -0.9898 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4483 | 1.5515 -0.0548 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4484 | 1.1845 -3.2668 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4485 | 2.7175 -2.9114 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4486 | -0.3242 0.8404 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4487 | -3.0738 -1.8701 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 4488 | -3.4968 3.9482 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4489 | -4.9861 -1.8221 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4490 | -7.5284 -1.0977 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 4491 | -7.4868 1.3919 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 4492 | 1 5 1 0 4493 | 1 2 2 0 4494 | 1 22 1 0 4495 | 2 3 1 0 4496 | 2 24 1 0 4497 | 3 4 2 0 4498 | 3 26 1 0 4499 | 4 23 1 0 4500 | 5 23 2 0 4501 | 6 7 1 0 4502 | 7 8 1 0 4503 | 8 11 1 0 4504 | 8 9 2 0 4505 | 8 10 2 0 4506 | 11 12 1 0 4507 | 11 13 1 0 4508 | 12 14 1 0 4509 | 13 14 1 0 4510 | 14 18 1 0 4511 | 14 15 1 0 4512 | 15 16 1 0 4513 | 16 17 3 0 4514 | 18 19 1 0 4515 | 18 20 1 0 4516 | 19 22 2 0 4517 | 20 21 2 0 4518 | 21 22 1 0 4519 | 24 25 2 0 4520 | 25 26 1 0 4521 | 6 27 1 0 4522 | 6 28 1 0 4523 | 6 29 1 0 4524 | 7 30 1 0 4525 | 7 31 1 0 4526 | 12 32 1 0 4527 | 12 33 1 0 4528 | 13 34 1 0 4529 | 13 35 1 0 4530 | 15 36 1 0 4531 | 15 37 1 0 4532 | 19 38 1 0 4533 | 21 39 1 0 4534 | 23 40 1 0 4535 | 24 41 1 0 4536 | 25 42 1 0 4537 | 26 43 1 0 4538 | M END 4539 | > (45) 4540 | 35 4541 | 4542 | > (45) 4543 | -59.934221139248024 4544 | 4545 | $$$$ 4546 | 3JW 4547 | RDKit 3D 4548 | 4549 | 43 46 0 0 0 0 0 0 0 0999 V2000 4550 | -3.2683 -0.8180 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4551 | -3.7718 0.4131 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 4552 | -5.1282 0.4305 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4553 | -5.9896 -0.5939 -0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 4554 | -4.0896 -1.8937 -0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 4555 | 3.4600 0.0686 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 4556 | 4.6320 -0.1475 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 4557 | 4.6153 0.9064 -0.0629 S 0 0 0 0 0 6 0 0 0 0 0 0 4558 | 4.4460 2.2784 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 4559 | 5.7341 0.5210 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 4560 | 3.2338 0.4737 0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 4561 | 2.6797 -0.8654 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4562 | 1.8657 1.0276 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4563 | 1.3471 -0.1751 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4564 | 1.1675 0.0979 2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 4565 | 0.9724 -1.1370 3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 4566 | 0.8230 -2.1050 4.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 4567 | 0.1535 -0.7806 0.8686 N 0 0 0 0 0 0 0 0 0 0 0 0 4568 | -1.0262 -0.1169 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 4569 | 0.1160 -2.0652 0.4881 N 0 0 0 0 0 0 0 0 0 0 0 0 4570 | -1.1334 -2.2264 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4571 | -1.8876 -1.0321 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4572 | -5.3849 -1.7209 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 4573 | -3.2893 1.7274 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 4574 | -4.3554 2.4935 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 4575 | -5.4674 1.6921 -1.4155 N 0 0 0 0 0 0 0 0 0 0 0 0 4576 | 3.5911 -0.5237 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4577 | 3.3660 1.1198 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4578 | 2.5188 -0.2417 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4579 | 5.5673 0.0788 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4580 | 4.6845 -1.1855 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 4581 | 2.6493 -1.5154 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4582 | 3.2363 -1.3693 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4583 | 1.7702 2.0113 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4584 | 1.5144 1.0935 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4585 | 2.0459 0.6209 3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 4586 | 0.3172 0.7703 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4587 | -1.1552 0.9161 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 4588 | -1.4512 -3.2035 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4589 | -6.0173 -2.6000 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4590 | -2.2722 2.0831 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4591 | -4.4178 3.5307 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4592 | -6.4021 1.9621 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 4593 | 1 5 1 0 4594 | 1 2 2 0 4595 | 1 22 1 0 4596 | 2 3 1 0 4597 | 2 24 1 0 4598 | 3 4 2 0 4599 | 3 26 1 0 4600 | 4 23 1 0 4601 | 5 23 2 0 4602 | 6 7 1 0 4603 | 7 8 1 0 4604 | 8 11 1 0 4605 | 8 9 2 0 4606 | 8 10 2 0 4607 | 11 12 1 0 4608 | 11 13 1 0 4609 | 12 14 1 0 4610 | 13 14 1 0 4611 | 14 18 1 0 4612 | 14 15 1 0 4613 | 15 16 1 0 4614 | 16 17 3 0 4615 | 18 19 1 0 4616 | 18 20 1 0 4617 | 19 22 2 0 4618 | 20 21 2 0 4619 | 21 22 1 0 4620 | 24 25 2 0 4621 | 25 26 1 0 4622 | 6 27 1 0 4623 | 6 28 1 0 4624 | 6 29 1 0 4625 | 7 30 1 0 4626 | 7 31 1 0 4627 | 12 32 1 0 4628 | 12 33 1 0 4629 | 13 34 1 0 4630 | 13 35 1 0 4631 | 15 36 1 0 4632 | 15 37 1 0 4633 | 19 38 1 0 4634 | 21 39 1 0 4635 | 23 40 1 0 4636 | 24 41 1 0 4637 | 25 42 1 0 4638 | 26 43 1 0 4639 | M END 4640 | > (46) 4641 | 36 4642 | 4643 | > (46) 4644 | -59.244487090933035 4645 | 4646 | $$$$ 4647 | 3JW 4648 | RDKit 3D 4649 | 4650 | 43 46 0 0 0 0 0 0 0 0999 V2000 4651 | -3.0951 0.3676 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4652 | -3.9802 0.5890 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 4653 | -5.1346 1.2911 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4654 | -5.4813 1.7752 0.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 4655 | -3.3886 0.8518 1.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 4656 | 3.0086 1.8561 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4657 | 4.2405 0.9775 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4658 | 4.7092 0.4300 0.2112 S 0 0 0 0 0 6 0 0 0 0 0 0 4659 | 4.8308 1.5963 1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 4660 | 5.8067 -0.4995 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 4661 | 3.3963 -0.4401 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 4662 | 2.2060 0.0039 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 4663 | 2.6281 -1.5233 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4664 | 1.4835 -1.3244 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 4665 | 1.3005 -2.3968 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4666 | 2.5255 -2.7033 2.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 4667 | 3.4749 -2.9575 3.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 4668 | 0.1892 -1.0755 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 4669 | -0.7851 -0.2419 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 4670 | -0.1935 -1.7801 -0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0 4671 | -1.4311 -1.3374 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 4672 | -1.8538 -0.3575 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4673 | -4.5489 1.5144 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 4674 | -4.0592 0.3173 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 4675 | -5.2483 0.8375 -2.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 4676 | -5.8927 1.4235 -1.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 4677 | 3.1021 2.7028 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4678 | 2.1109 1.2950 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4679 | 2.8541 2.2517 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 4680 | 5.1012 1.5339 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 4681 | 4.1098 0.0897 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 4682 | 2.4128 0.1591 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 4683 | 1.7819 0.9269 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4684 | 3.1468 -2.4859 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4685 | 2.3942 -1.2848 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 4686 | 0.5326 -2.0827 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 4687 | 0.9345 -3.3234 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4688 | -0.6574 0.3585 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 4689 | -1.9748 -1.7677 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4690 | -4.7563 1.8823 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 4691 | -3.3291 -0.1932 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 4692 | -5.6857 0.8470 -3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4693 | -6.7846 1.8971 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4694 | 1 5 1 0 4695 | 1 2 2 0 4696 | 1 22 1 0 4697 | 2 3 1 0 4698 | 2 24 1 0 4699 | 3 4 2 0 4700 | 3 26 1 0 4701 | 4 23 1 0 4702 | 5 23 2 0 4703 | 6 7 1 0 4704 | 7 8 1 0 4705 | 8 11 1 0 4706 | 8 9 2 0 4707 | 8 10 2 0 4708 | 11 12 1 0 4709 | 11 13 1 0 4710 | 12 14 1 0 4711 | 13 14 1 0 4712 | 14 18 1 0 4713 | 14 15 1 0 4714 | 15 16 1 0 4715 | 16 17 3 0 4716 | 18 19 1 0 4717 | 18 20 1 0 4718 | 19 22 2 0 4719 | 20 21 2 0 4720 | 21 22 1 0 4721 | 24 25 2 0 4722 | 25 26 1 0 4723 | 6 27 1 0 4724 | 6 28 1 0 4725 | 6 29 1 0 4726 | 7 30 1 0 4727 | 7 31 1 0 4728 | 12 32 1 0 4729 | 12 33 1 0 4730 | 13 34 1 0 4731 | 13 35 1 0 4732 | 15 36 1 0 4733 | 15 37 1 0 4734 | 19 38 1 0 4735 | 21 39 1 0 4736 | 23 40 1 0 4737 | 24 41 1 0 4738 | 25 42 1 0 4739 | 26 43 1 0 4740 | M END 4741 | > (47) 4742 | 17 4743 | 4744 | > (47) 4745 | -58.431899372996895 4746 | 4747 | $$$$ 4748 | 3JW 4749 | RDKit 3D 4750 | 4751 | 43 46 0 0 0 0 0 0 0 0999 V2000 4752 | -2.9472 0.7490 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 4753 | -4.1346 0.5398 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4754 | -5.1720 1.4130 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 4755 | -5.1562 2.4153 0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 4756 | -2.8820 1.7394 0.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 4757 | 3.3100 2.1125 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 4758 | 4.4889 1.1670 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 4759 | 4.7999 0.2538 0.5232 S 0 0 0 0 0 6 0 0 0 0 0 0 4760 | 5.8570 -0.6923 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 4761 | 4.9158 1.2018 1.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 4762 | 3.4069 -0.6197 0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0 4763 | 2.1832 -0.2637 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 4764 | 2.6386 -1.4871 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4765 | 1.4281 -1.4382 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4766 | 1.1131 -2.6956 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 4767 | 2.2600 -3.2277 2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 4768 | 3.1442 -3.6647 2.9833 N 0 0 0 0 0 0 0 0 0 0 0 0 4769 | 0.2031 -0.9742 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 4770 | -0.7584 -0.1864 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4771 | -0.1288 -1.4154 -1.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 4772 | -1.3023 -0.8223 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 4773 | -1.7606 -0.0523 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4774 | -3.9729 2.5055 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 4775 | -4.6458 -0.3577 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 4776 | -5.9487 0.0060 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 4777 | -6.2533 1.0859 -1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 4778 | 3.3912 2.7839 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4779 | 3.2572 2.7248 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 4780 | 2.3659 1.5677 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4781 | 4.3621 0.4433 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4782 | 5.4047 1.7340 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4783 | 1.8395 0.7490 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4784 | 2.3112 -0.3449 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4785 | 2.4988 -1.0177 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4786 | 3.1043 -2.4660 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 4787 | 0.7407 -3.4813 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 4788 | 0.3072 -2.4908 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 4789 | -0.6648 0.2207 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4790 | -1.7668 -0.9794 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 4791 | -3.8849 3.2927 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4792 | -4.1329 -1.1914 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 4793 | -6.6830 -0.4123 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4794 | -7.1362 1.5759 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4795 | 1 5 1 0 4796 | 1 2 2 0 4797 | 1 22 1 0 4798 | 2 3 1 0 4799 | 2 24 1 0 4800 | 3 4 2 0 4801 | 3 26 1 0 4802 | 4 23 1 0 4803 | 5 23 2 0 4804 | 6 7 1 0 4805 | 7 8 1 0 4806 | 8 11 1 0 4807 | 8 9 2 0 4808 | 8 10 2 0 4809 | 11 12 1 0 4810 | 11 13 1 0 4811 | 12 14 1 0 4812 | 13 14 1 0 4813 | 14 18 1 0 4814 | 14 15 1 0 4815 | 15 16 1 0 4816 | 16 17 3 0 4817 | 18 19 1 0 4818 | 18 20 1 0 4819 | 19 22 2 0 4820 | 20 21 2 0 4821 | 21 22 1 0 4822 | 24 25 2 0 4823 | 25 26 1 0 4824 | 6 27 1 0 4825 | 6 28 1 0 4826 | 6 29 1 0 4827 | 7 30 1 0 4828 | 7 31 1 0 4829 | 12 32 1 0 4830 | 12 33 1 0 4831 | 13 34 1 0 4832 | 13 35 1 0 4833 | 15 36 1 0 4834 | 15 37 1 0 4835 | 19 38 1 0 4836 | 21 39 1 0 4837 | 23 40 1 0 4838 | 24 41 1 0 4839 | 25 42 1 0 4840 | 26 43 1 0 4841 | M END 4842 | > (48) 4843 | 45 4844 | 4845 | > (48) 4846 | -58.41816720312251 4847 | 4848 | $$$$ 4849 | 3JW 4850 | RDKit 3D 4851 | 4852 | 43 46 0 0 0 0 0 0 0 0999 V2000 4853 | -2.9536 0.7273 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4854 | -4.1389 0.5290 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4855 | -5.1799 1.3921 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4856 | -5.1692 2.3757 0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 4857 | -2.8932 1.6987 0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0 4858 | 3.4954 1.7598 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4859 | 4.2580 1.8290 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4860 | 4.8041 0.2418 0.5428 S 0 0 0 0 0 6 0 0 0 0 0 0 4861 | 5.5707 -0.4120 -0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 4862 | 5.3652 0.4736 1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 4863 | 3.4000 -0.6193 0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 4864 | 2.6453 -1.4696 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 4865 | 2.1707 -0.2932 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 4866 | 1.4297 -1.4579 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 4867 | 1.1247 -2.7409 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4868 | 2.2718 -3.2772 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4869 | 3.1554 -3.7171 2.8958 N 0 0 0 0 0 0 0 0 0 0 0 0 4870 | 0.2027 -0.9879 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 4871 | -0.7636 -0.2168 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4872 | -0.1273 -1.4075 -1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 4873 | -1.3015 -0.8128 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 4874 | -1.7642 -0.0661 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4875 | -3.9875 2.4568 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4876 | -4.6451 -0.3495 -1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 4877 | -5.9487 0.0154 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4878 | -6.2586 1.0776 -1.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 4879 | 3.3247 2.7687 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4880 | 4.0428 1.1910 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 4881 | 2.5160 1.2942 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4882 | 5.1673 2.4252 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 4883 | 3.6594 2.3056 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4884 | 2.5106 -0.9847 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4885 | 3.1210 -2.4412 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4886 | 1.8203 0.7208 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4887 | 2.2900 -0.3950 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4888 | 0.7692 -3.5130 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4889 | 0.3097 -2.5663 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4890 | -0.6747 0.1684 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 4891 | -1.7632 -0.9524 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4892 | -3.9040 3.2286 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4893 | -4.1284 -1.1715 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 4894 | -6.6801 -0.3912 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4895 | -7.1432 1.5637 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 4896 | 1 5 1 0 4897 | 1 2 2 0 4898 | 1 22 1 0 4899 | 2 3 1 0 4900 | 2 24 1 0 4901 | 3 4 2 0 4902 | 3 26 1 0 4903 | 4 23 1 0 4904 | 5 23 2 0 4905 | 6 7 1 0 4906 | 7 8 1 0 4907 | 8 11 1 0 4908 | 8 9 2 0 4909 | 8 10 2 0 4910 | 11 12 1 0 4911 | 11 13 1 0 4912 | 12 14 1 0 4913 | 13 14 1 0 4914 | 14 18 1 0 4915 | 14 15 1 0 4916 | 15 16 1 0 4917 | 16 17 3 0 4918 | 18 19 1 0 4919 | 18 20 1 0 4920 | 19 22 2 0 4921 | 20 21 2 0 4922 | 21 22 1 0 4923 | 24 25 2 0 4924 | 25 26 1 0 4925 | 6 27 1 0 4926 | 6 28 1 0 4927 | 6 29 1 0 4928 | 7 30 1 0 4929 | 7 31 1 0 4930 | 12 32 1 0 4931 | 12 33 1 0 4932 | 13 34 1 0 4933 | 13 35 1 0 4934 | 15 36 1 0 4935 | 15 37 1 0 4936 | 19 38 1 0 4937 | 21 39 1 0 4938 | 23 40 1 0 4939 | 24 41 1 0 4940 | 25 42 1 0 4941 | 26 43 1 0 4942 | M END 4943 | > (49) 4944 | 44 4945 | 4946 | > (49) 4947 | -57.918989565729284 4948 | 4949 | $$$$ 4950 | 3JW 4951 | RDKit 3D 4952 | 4953 | 43 46 0 0 0 0 0 0 0 0999 V2000 4954 | -2.8837 0.4322 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 4955 | -4.1755 0.6528 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4956 | -5.1079 1.0726 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4957 | -4.9041 1.2803 -2.6244 N 0 0 0 0 0 0 0 0 0 0 0 0 4958 | -2.6259 0.6111 -2.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 4959 | 3.3217 2.4343 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 4960 | 4.2818 1.7250 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4961 | 4.8358 0.1292 0.1751 S 0 0 0 0 0 6 0 0 0 0 0 0 4962 | 5.3956 0.3035 1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 4963 | 5.6070 -0.4701 -0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 4964 | 3.4400 -0.7581 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 4965 | 2.5032 -0.8806 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 4966 | 2.3615 -1.0355 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4967 | 1.4576 -1.5443 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 4968 | 1.2102 -3.0386 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4969 | 2.4303 -3.8530 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4970 | 3.3744 -4.5231 0.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 4971 | 0.1645 -0.8232 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 4972 | -0.6581 -0.6331 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4973 | -0.3758 -0.4079 1.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 4974 | -1.5398 0.1348 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 4975 | -1.7847 0.0101 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4976 | -3.6356 1.0216 -2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 4977 | -4.8770 0.5557 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4978 | -6.1858 0.9322 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4979 | -6.3102 1.2467 -0.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 4980 | 3.7137 2.4886 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 4981 | 2.3531 1.9289 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4982 | 3.1444 3.4556 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 4983 | 3.8385 1.5802 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 4984 | 5.1883 2.3272 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 4985 | 2.8969 -1.5135 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 4986 | 2.2432 0.0925 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4987 | 2.0336 -0.1251 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 4988 | 2.6434 -1.7781 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4989 | 0.5271 -3.3904 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 4990 | 0.7110 -3.2345 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 4991 | -0.3929 -0.9493 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4992 | -2.1542 0.5984 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 4993 | -3.3946 1.1611 -4.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4994 | -4.4844 0.2363 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 4995 | -7.0357 0.9964 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4996 | -7.1512 1.5510 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 4997 | 1 5 1 0 4998 | 1 2 2 0 4999 | 1 22 1 0 5000 | 2 3 1 0 5001 | 2 24 1 0 5002 | 3 4 2 0 5003 | 3 26 1 0 5004 | 4 23 1 0 5005 | 5 23 2 0 5006 | 6 7 1 0 5007 | 7 8 1 0 5008 | 8 11 1 0 5009 | 8 9 2 0 5010 | 8 10 2 0 5011 | 11 12 1 0 5012 | 11 13 1 0 5013 | 12 14 1 0 5014 | 13 14 1 0 5015 | 14 18 1 0 5016 | 14 15 1 0 5017 | 15 16 1 0 5018 | 16 17 3 0 5019 | 18 19 1 0 5020 | 18 20 1 0 5021 | 19 22 2 0 5022 | 20 21 2 0 5023 | 21 22 1 0 5024 | 24 25 2 0 5025 | 25 26 1 0 5026 | 6 27 1 0 5027 | 6 28 1 0 5028 | 6 29 1 0 5029 | 7 30 1 0 5030 | 7 31 1 0 5031 | 12 32 1 0 5032 | 12 33 1 0 5033 | 13 34 1 0 5034 | 13 35 1 0 5035 | 15 36 1 0 5036 | 15 37 1 0 5037 | 19 38 1 0 5038 | 21 39 1 0 5039 | 23 40 1 0 5040 | 24 41 1 0 5041 | 25 42 1 0 5042 | 26 43 1 0 5043 | M END 5044 | > (50) 5045 | 1 5046 | 5047 | > (50) 5048 | -57.918989564420094 5049 | 5050 | $$$$ 5051 | 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