7410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 5 3 4 5 6 10 7 11 9 8 12 8 13 14 15 16 17 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.3824 0.2856 -0.3633 -0.4592 1.7385 -1.7571 -1.853 -2.502 2.5282 0.173 0.0253 -2.2631 -2.4332 -3.5872 2.313 3.5985 2.3133 -1.1634 -0.044 1.1908 -1.2233 -0.1016 1.2462 -1.1679 0.0668 1.1963 2.1344 -2.1961 2.2073 -2.086 0.11 1.7744 0.965 1.7735 0.0004 -0.0003 -0.0001 -0.0002 -0.0003 0.0002 0 0.0002 0.0001 -0.0001 -0.0003 0.0003 0.0001 0.0004 -0.9025 -0.0003 0.9032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CF200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.4732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18266732670028855049 12897270 3 18339363075444515764 12932764 1 17603582985049344144 14325111 11 18410856542628946305 14390081 3 18342455988731767352 16945 1 18266741466158813189 19973954 147 18411421695916440712 20871998 184 18129668645927828751 21040471 1 18338798896977460353 23552423 10 18261112976015897598 2748010 2 18410575080394492061 29004967 10 18262805201556750698 369184 2 18410572890061391257 5084963 1 18272084937950690297 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 3.67 1.55 0.61 1.07 0.02 0 0.18 0 -0.04 0 -0.02 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 371.082 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 0.09 3 -0.15 4 -0.15 5 0.42 6 -0.15 7 -0.15 8 -0.15 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 2 3 4 6 7 8 rings 9 0 0 0 0 0 0 0 1 2