9639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 17 18 15 15 16 16 17 17 18 18 19 19 19 20 20 20 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.2264 -1.2062 1.206 -0.2265 -2.2084 -0.7965 0.7964 2.2081 -3.2096 -3.2338 -1.7495 3.2341 1.7498 3.2098 -0.4864 0.4862 -1.4682 1.4682 -2.4288 2.429 -1.7439 -0.5181 0.5142 1.7421 -1.8489 -0.9499 0.9525 1.8489 0.6281 0.2004 1.566 -0.1974 -1.5646 -0.6291 -0.586 0.5843 -0.7253 0.7257 0.4197 -0.4188 -0.9639 -2.0377 -2.0387 -0.967 0.0469 1.4306 1.4287 0.0434 -0.5992 1.541 0.7113 1.541 0.7145 -0.5981 -0.8791 -0.8802 0.2737 0.2723 0.4798 0.4805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025A700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 10.1635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18270684289054526800 12251169 10 18410855451538227481 12423570 1 16980152448901098317 13024252 1 15358246074921319223 13299463 15 11674877792470753826 13571099 52 16702306702613050553 13581323 91 18335711541594232795 14817 1 17058086868101474725 15076042 46 18342461451792991873 15775835 57 16917062261177127826 16945 1 18338516339573915754 18186145 218 12823028516256660025 21947302 44 14836136428620424444 23402539 116 16701439239794879981 23419403 2 14177739730713287571 353137 74 11023821760624001243 369184 2 18338232768985486985 5084963 1 18114174297946116911 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.76 4.27 1.56 1.56 0 0 0.29 0 -1.33 0 0.04 0 0 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 667.031 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 168.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 2 7 12 4 5 11 3 6 8 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 0.68 16 0.68 17 0.68 18 0.68 19 1.02 2 -0.34 20 1.02 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 0 20 0 0 0 0 0 0 0 1 1