16211938 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 5 14 6 14 1 1 2 2 3 4 5 5 5 6 6 7 11 8 12 7 8 6 7 9 8 10 1 1 1 1 2 2 2 1 1 1 1 5 7 9 6 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.389 -2.662 1.287 -0.9172 0.5949 -0.7312 1.4411 -1.4016 1.1077 -1.3256 2.9424 -3.1532 -0.0514 -0.0526 -0.8915 -1.1708 1.1897 1.1518 -0.0192 -0.1559 2.1434 2.0574 -0.8595 -0.8988 0.7646 -0.2929 -1.0395 0.6607 -0.1324 0.0469 -0.197 0.1896 -0.202 0.0704 0.7093 -0.2214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 00F75FE200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.8212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 16081382872386702677 18185500 45 17822008709522549250 21040471 1 17759247292860778804 24536 1 18269573735013143625 29004967 10 18131635590408847489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 2.88 1.19 0.81 0.38 0.16 0.04 -0.41 -0.1 0.05 0 -0.23 -0.14 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 275.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 84.3 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 2 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.15 11 0.5 12 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 7 anion 3 2 4 8 anion 8 0 0 0 1 1 0 2 1 1