12967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 4 4 6 8 8 14 15 7 9 10 11 12 13 2 2 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 1.9422 -2.0257 -0.0976 -0.8024 1.9245 -0.8851 -1.3472 1.2913 -0.2582 -1.733 -1.9898 -0.4962 -1.9148 1.441 2.9314 1.0216 -1.3103 -0.0856 -1.3761 -1.1805 1.0762 1.8652 -0.0106 1.7257 0.7745 1.2594 2.2045 2.7463 -2.0555 -1.1998 -0.2119 -0.0906 -0.173 0.0724 0.349 -0.5638 0.644 -0.0261 -1.1861 -1.1879 1.2912 1.2441 0.3292 0.5151 0.4745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000032A700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.6985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18050572034077484719 20096714 4 18194965136697147332 21040471 1 18124035620072153156 23552333 60 17968363649870530522 23552423 10 18187366536502356902 24536 1 18269822164754078524 29004967 10 17971475358034928619 5084963 1 17912067366086033821 5943 1 16111712604439329725 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 137.95 2.56 1.87 0.69 0.67 0.34 -0.01 -0.24 -0.27 -0.83 -0.12 -0.12 -0.14 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 251.63 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 6 7 1 4 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.57 14 0.37 15 0.37 2 -0.16 3 -0.18 4 -0.02 5 -0.8 6 0.3 8 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 5 donor 8 0 0 0 0 0 0 0 1 2