3385 1 2 3 4 5 6 7 8 9 10 11 12 9 8 8 7 7 6 6 6 6 1 1 1 1 2 3 4 4 4 5 5 5 6 8 9 8 6 7 6 7 10 7 9 11 8 9 12 1 2 2 1 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -2.4548 -1.6047 2.8116 0.6158 1.1263 -0.7579 1.6093 -1.1377 -0.2079 0.9301 1.7882 -0.4549 -0.8375 1.7485 0.3571 1.0774 -1.2139 0.8612 0.0896 -0.5646 -1.5178 2.0437 -1.9842 -2.5718 -0.0007 -0.0004 -0.0012 0.001 0.0002 0.0002 0.0003 0.0002 0.0003 0.001 -0.0003 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D3900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.9584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.412 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18339645649822051822 18185500 45 18122624126225311766 20096714 4 18122344571098832946 21040471 1 18194682562155944420 23552423 10 18189059711447591262 2748010 2 18267023864511353126 29004967 10 18262806288310220075 5084963 1 18201442501472221818 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 156.24 2.82 1.62 0.56 0.82 0.07 0 0.21 0 -0.53 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 325.281 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.4 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 12 1 -0.15 10 0.37 11 0.37 12 0.15 2 -0.57 3 -0.57 4 -0.49 5 -0.54 6 0.62 7 0.69 8 0.16 9 -0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 6