16043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 8 25 10 26 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 11 10 22 12 12 23 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 25 26 0.9726 -3.0697 1.7081 0.2366 1.7558 2.433 2.5092 -0.017 -0.7371 -2.0687 -1.3485 -2.3744 2.7995 1.2987 1.3105 1.8693 3.4213 2.6037 3.5158 2.0093 2.6356 -0.5794 -1.6011 -3.4075 0.5714 -3.925 -2.2161 1.5331 0.5446 0.0645 2.0881 0.0029 0.0697 -1.2794 1.0267 0.6109 -1.6951 -0.7499 2.4298 2.5201 2.5311 0.2346 0.4676 -1.0766 0.5048 0.3729 -1.0157 2.0964 -2.7521 -1.0867 -3.102 1.0698 0.0105 -0.0012 -0.0021 0.0018 -0.0099 -1.2534 1.2301 0.008 -0.0021 0.0006 0.0107 0.0069 -0.0222 -0.9083 0.8892 -2.165 -1.357 -1.2352 1.2383 2.1577 1.271 -0.0057 0.0155 0.0093 0.0145 0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003EAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.6655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12524768 44 17837217334630522062 12932764 1 17894347804191154749 13380535 21 18265633012752102779 13380535 76 18337663144790278067 14325111 11 18410574019516730601 15775835 57 18186523219589488652 16945 1 18410575097790729831 19973954 147 18268152130903107604 21040471 1 18410575076141807055 22802520 49 18126872557788017238 230 275 18272365347812564777 2334 1 18194401319144611873 23463225 33 18261665974820218674 23552423 10 18336266837657599542 23559900 14 18271255937445545974 241688 4 17545885927671792442 2748010 2 18266461086435803325 369184 2 17823685546301192345 5084963 1 18059587939278232042 528886 8 18410296873909070456 53812653 166 18342456993643143544 7364860 26 18128814136235104894 8030462 33 17968656158697410598 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 3.93 2.02 0.87 0.57 0.18 -0.01 -1.11 0.03 0.31 0 -0.67 0.05 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 490.051 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.53 10 0.08 11 -0.15 12 -0.15 2 -0.53 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 0.14 4 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 1 2 donor 4 3 5 6 7 hydrophobe 6 4 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 7