12303031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 10 11 14 19 1 1 10 9 15 12 20 2 1 11 1 13 9 17 2 1 12 2 10 13 18 1 1 14 5 16 9 21 2 1 16 6 15 14 24 2 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 24 0.5135 2.1881 2.4624 3.0857 -2.8342 -2.844 -0.59 0.4519 -0.5113 -0.0338 0.4055 1.1045 1.7669 -2.0406 -1.2663 -2.4437 0.0853 0.5001 -0.2611 0.3844 -2.3866 -1.0916 -1.5028 -3.3485 -2.8987 2.2524 -1.0311 -0.6717 -1.8719 1.2305 -0.9206 2.2711 -0.7385 0.7234 -1.1654 0.9288 -0.4877 -0.66 1.6344 0.8023 -0.3226 0.9252 -1.3706 0.7798 -0.8942 2.5609 1.9401 1.0389 0.3167 -0.7409 -1.8917 0.892 -0.0642 0.8449 2.7175 2.0555 -1.1294 -1.4156 0.0688 -0.3614 -0.3289 -1.0779 -1.3603 -0.8354 1.283 1.0272 -1.9934 -2.4297 -2.0939 -0.8041 -2.3883 -1.4054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBBAB700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.6922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 16550330912552098252 10863032 1 18130522914975471013 10948715 1 18337685229290762949 12423570 1 13893258096517107762 12491281 212 18189343518274993756 13024252 1 13851292589454005262 13140716 1 18335415781419333853 144361 1 17250615851151093633 14817 1 10006775888664502561 16945 1 18263081015835156645 21501502 16 18335700597759151660 22344851 341 18411982451099187542 2334 1 18189893295726975981 23419403 2 16331345016885117880 2748010 2 18189319333561797343 3286 77 18128805529257456003 5084963 1 18190437506680114157 568465 68 18336839618875564387 5845 1 8571278564331914402 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 3.7 2.59 2.17 0.5 0.18 0.96 0.21 -0.69 -0.19 0.36 -0.08 -0.25 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 767.998 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings 18 6 6 0 0 0 0 0 1 1