7902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 17 3 5 6 4 7 8 9 10 11 12 13 14 15 16 1 1 1 1 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 16 17 2.6402 -1.0065 0.2701 1.4216 -2.1065 -1.2189 0.2878 0.4316 1.4676 1.3718 -1.9634 -2.1996 -3.0576 -2.2365 -1.0877 -0.5642 3.3596 0.2266 0.0107 0.5484 -0.3415 0.892 -1.3363 0.6641 1.5527 -0.4208 -1.3446 1.8948 0.9818 0.5214 -1.6779 -1.3866 -2.0711 -0.3517 0.1731 -0.318 0.1513 -0.2886 0.0717 0.2105 1.2436 -0.2617 -1.38 0.1423 -0.3463 1.1601 -0.3267 -0.0159 1.2976 -0.2677 -0.1327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EDE00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.2589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9510921257000205439 14390081 3 18060413621103213112 16714656 1 18333733489937129661 20096714 4 18337673022866769293 21040471 1 18337394824934196845 24536 1 18338506547117143580 29004967 10 17775574160323068786 5460574 1 8574709104734514796 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 112.63 3.09 1.14 0.63 1.33 0.3 0 -0.51 -0.13 -0.6 -0.07 -0.01 0.01 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 193.422 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 77.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 4 8 5 1 6 2 3 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 7 1 -0.68 17 0.4 2 -0.81 3 0.27 4 0.28 5 0.27 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 1 donor 1 2 cation 6 0 0 0 0 0 0 0 1 1