59560541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 3 5 5 5 6 7 7 8 8 9 9 10 11 4 6 4 11 6 7 11 8 9 12 10 13 10 14 15 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.0432 -0.5887 -2.272 -1.8703 0.0112 0.3598 0.9909 1.7156 2.3388 2.7018 -1.344 0.7298 2.0227 3.1012 3.7512 2.2721 -1.8471 -0.2769 -1.52 0.4478 -0.8966 1.4575 -1.2196 1.1137 -0.2287 0.698 2.5119 -2.2636 1.8865 -0.5088 0.0012 0.0004 -0.0006 0 -0.0003 0.0002 -0.0004 0.0005 -0.0003 0.0001 -0.0008 -0.0009 0.0009 -0.0005 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038CD25D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.5977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.255 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18410576201365249308 12897270 3 18338515368990447660 13380535 76 18266734680331992677 16945 1 18410574036854634470 18185500 45 17906735056797802870 193761 8 18410575046066525446 19973954 147 18410576201518255620 21040471 1 18410575041961501184 21501502 16 18410011022466245196 23402655 69 18052803768448048501 23552423 10 18261111936744458374 23559900 14 18199759042861765582 241688 4 18050848015806620971 2748010 2 18339083657556575892 5084963 1 18201721764435286520 528886 8 18194678168425545248 66348 1 18410291393541395748 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.3 3.5 2.15 0.6 0.29 0.04 0 0.81 0 -0.82 0 0.03 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 459.881 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 117.8 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 -0.15 11 0.49 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.31 3 -0.31 6 0.31 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 6 2 3 4 5 6 11 rings 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1