8135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 2 5 9 10 6 11 12 4 7 13 14 8 15 16 7 17 8 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 1 17 7 3 19 3 1 6 2 18 8 4 20 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.5801 1.7566 -1.7566 -0.5801 -0.6146 1.5888 -1.5888 0.6145 0.9129 0.3122 2.6117 2.0569 -2.6118 -2.0567 -0.9128 -0.3121 -0.7034 2.3897 -2.3897 0.7032 -1.4289 -0.7189 0.7189 1.4289 -1.5899 0.7015 -0.7015 1.5899 -2.4379 -0.9658 -0.7426 -1.3116 0.7426 1.3117 2.4378 0.9657 -2.5629 1.0423 -1.0422 2.563 -0.6742 -0.0031 -0.0031 -0.6743 0.2157 0.4616 0.4616 0.2158 -0.9542 -1.6271 -0.6903 0.8717 -0.6902 0.8718 -0.9544 -1.6272 0.6969 1.1182 1.118 0.697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FC700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 8.7916 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 12423570 1 9217810153001266468 18185500 45 16466140783037407990 21040471 1 18411136965206722704 241688 4 18194407679932804465 5084963 1 18057329593913477210 66348 1 18410855442948292611 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 164.64 2.2 2.01 0.79 0 0 0.05 0 -0.25 0 0.15 0 0 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 316.123 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 95 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 12 1 0.14 17 0.15 18 0.15 19 0.15 2 0.14 20 0.15 3 0.14 4 0.14 5 -0.29 6 -0.29 7 -0.29 8 -0.29 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 0 8 0 0 0 2 0 2 0 1 1