21452044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 5 12 13 5 6 7 8 10 13 9 14 11 15 11 17 12 16 18 1 1 2 3 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.554 0.3072 1.6533 -0.3965 -0.6742 0.9456 -1.4457 -2.0077 -2.7701 1.9591 -3.0511 1.5894 1.3368 -1.2622 -2.2543 3.0086 -3.5785 -4.0816 2.4211 1.9184 -3.2864 -0.3864 0.9966 -0.7896 -1.321 1.3966 -0.8929 0.158 0.4676 1.4877 -2.1698 -2.3925 2.4568 -0.1179 -1.6177 0.8106 0 -0.0001 -0.0002 0 0 0.0002 0 0 -0.0001 0.0001 0 -0.0001 0 0.0001 0 0.0001 -0.0001 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0147550C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.4979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.329 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18411136982428647214 10967382 1 18410575136287153959 12524768 44 18334294249620597811 13380535 76 18263637519185175699 14648413 74 18336828589462682505 16945 1 18410855434522005253 17990270 104 18337950078343367891 193761 8 18266741277080239749 20645476 183 17680720520798287876 20645477 70 18408876331526518215 21040471 1 17978229688134700480 21501502 16 18412261714510573485 2334 1 18122342651264256384 23463225 33 18334849550295553744 23552423 10 18410577275344430255 23559900 14 17188120194909367398 241688 4 17762055437015215474 2748010 2 18192999441708018526 43471831 8 18264766730480245986 528886 8 18194959879715056521 54173680 148 17329147387102189794 7364860 26 18341049631744796722 81228 2 17259065091252059682 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.3 3.81 2.9 0.6 1.7 0.62 0 0.18 0 -2.35 0 0.03 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 554.201 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.19 10 -0.15 11 -0.15 12 0.5 13 0.48 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.62 3 -0.56 5 0.31 6 0.07 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 5 6 10 12 rings 6 4 5 7 8 9 11 rings 13 0 0 0 0 0 0 0 1 1