5367250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 7 8 3 5 9 10 4 6 11 12 4 13 14 7 15 8 16 8 17 18 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 3 1 13 4 2 14 1 1 5 1 15 7 8 17 1 1 6 2 16 8 7 18 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.5367 -0.5355 -1.6868 -1.6862 0.6237 0.6255 1.5977 1.5984 -0.9161 -0.204 -0.9142 -0.2032 -2.6666 -2.6656 0.7078 0.7108 2.4441 2.4451 -1.5549 1.5557 -0.6374 0.6387 -1.4985 1.498 -0.5754 0.5738 -2.5853 -1.4 2.5863 1.4016 -1.0839 1.0857 -2.3179 2.3174 -0.6753 0.6728 0.5065 -0.506 0.2092 -0.2093 -0.4479 0.4478 -0.4351 0.4349 0.4826 1.5402 -0.4811 -1.54 0.3799 -0.3808 -1.1585 1.1583 -1.1077 1.1072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051E5D200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.9571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 9562535657202310572 18185500 45 15887710092465152557 21040471 1 18409166623158113492 21922407 69 15430317000511275667 241688 4 18410015394737567545 29004967 10 17988642935112003250 5084963 1 17841719804729161402 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 164.64 2.14 1.97 0.79 0.16 0 0 0 0 0.01 0 -0.05 0 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 324.358 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 0.28 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 0.28 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.15 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 8 0 0 0 3 3 0 0 1 1