6885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 5 7 7 4 5 6 7 8 11 12 9 13 10 14 10 15 16 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.0542 -2.3135 0.2261 -0.1696 -0.9598 1.5687 -1.6228 0.7307 2.5057 2.0888 -1.0289 -1.0295 1.8932 0.4043 3.5673 2.8317 0.8315 -1.4686 0.9075 -0.4145 1.7827 1.2376 -0.4692 -1.4636 0.1994 -1.1428 2.3969 2.3956 2.2725 -2.4973 0.4315 -1.9357 0.0006 -0.0005 -0.0002 0 -0.0005 0 0.0004 0 0.0001 0 0.9012 -0.9031 0 0.0002 0.0002 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AE500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.1985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.314 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339912818267922570 12423570 1 8467145497366028030 12897270 3 18410572911472956814 14128692 85 18411989061212098638 16945 1 18266459815072612644 18185500 45 18337108939057806122 19973954 147 18410857633571621588 21040471 1 18050286964323852064 23552423 10 18260833691503994070 241688 4 18408604747010001880 2748010 2 18410854386418025452 29004967 10 18336830899970484434 369184 2 18188206503129601192 5084963 1 18272937154215234826 528886 8 18411132528478995896 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 3.14 1.81 0.6 0.12 0.1 0 -0.44 0 -0.27 0 0.04 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 427.922 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 107.1 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 -0.43 10 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.57 3 -0.14 4 0.09 5 0.42 6 -0.15 7 0.63 8 -0.15 9 -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 3 1 2 acceptor 5 1 3 4 5 7 rings 6 3 4 6 8 9 10 rings 10 0 0 0 0 0 0 0 1 1