11507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 5 8 4 9 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.828 -0.6074 1.6188 -1.5335 0.8379 1.7539 -2.8977 1.3601 -1.0561 -0.5655 2.6287 1.1655 -1.0999 -1.6692 1.8635 0.4049 0.2737 2.1704 2.4243 0.7895 -3.384 -2.8085 -3.5477 -0.5939 -0.1292 0.3738 0.0189 -1.9975 1.7749 0.553 -0.6621 -0.849 0.8214 -0.0297 0.4353 0.707 -0.9475 -2.3744 -2.004 -2.7005 1.7451 2.3747 2.2899 -0.1214 1.5396 0.6486 -0.4105 -0.7341 0.4896 0.4761 0.2043 -0.0888 0.0634 -1.3694 -1.4317 -1.2791 0.6378 1.4856 1.2088 0.973 0.2836 1.2096 -0.4174 -1.1005 0.5353 -0.1235 -0.6486 -0.4023 0.9389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002CF300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.3613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18272652372240651017 20096714 4 18272369818952576076 20653091 64 18198069083723422403 21040471 1 18196090160562367936 23552449 1 17043727388272033204 23552449 11 18189892020227378707 29004967 10 18191586345954693114 5084963 1 18130509733456939592 5943 1 11604214233380307062 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 3.22 1.75 0.79 2.48 0.34 -0.03 -1.32 0.32 -1.21 0.07 0.02 0.02 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 247.8 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 3 19 21 14 4 16 17 15 18 20 12 11 9 1 22 2 8 13 7 5 6 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 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 4 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 4 1 2 3 4 hydrophobe 7 1 0 1 0 0 0 0 1 1