4101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 5 6 7 5 8 9 6 8 10 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 1 1 1 1 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 21 22 0.9809 -0.912 0.7477 -0.8166 0.0675 1.6916 0.1607 -0.1607 -1.6916 -0.0675 0.6492 -0.4613 2.3211 2.3888 0.8128 -0.3653 -0.8617 0.4142 -2.2722 -2.4377 0.5778 -0.7657 1.0052 0.672 -1.1141 -0.5631 1.6411 -0.1065 0.4327 -0.4327 0.1066 -1.6411 2.089 2.4802 0.29 -0.5866 -0.0315 1.2361 -1.1589 -0.0458 0.9004 -0.6038 -2.1664 -2.4028 -0.5408 0.9908 0.6817 -1.1318 0.4405 0.1379 -1.6366 1.6365 -0.1379 -0.4404 1.2569 -0.0304 0.9455 -0.5613 -2.3882 -2.1687 2.0686 2.4882 -0.6259 0.2418 -1.1566 -0.0695 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000100500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.8183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 54.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 13849639177315808843 13024252 1 15300054211531447382 137420 1 13466182104747606017 16945 1 12697291544642800121 29004967 10 11828936890746551812 5084963 1 8389920688229757057 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.87 1.48 1.48 1.48 0.12 0.03 -0.05 -0.1 -0.1 -0.02 0.15 -0.09 0.07 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 397.983 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 98.5 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 10 1 -0.81 10 0.54 2 -0.81 3 -0.81 4 -0.81 5 0.54 6 0.54 7 0.54 8 0.54 9 0.54 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 cation 1 2 cation 1 3 cation 1 4 cation 6 1 2 3 5 6 8 rings 6 1 2 4 5 7 9 rings 6 1 3 4 6 7 10 rings 6 2 3 4 8 9 10 rings 10 0 0 0 0 0 0 0 1 1