10197908 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 27 28 29 30 31 8 8 7 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 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 31 12 8 29 30 5 6 9 13 7 8 14 10 11 15 12 16 17 18 19 20 21 22 23 24 25 26 27 28 1 1 2 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 1 1 4 5 6 9 13 1 1 5 4 7 8 14 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 27 28 29 30 31 -2.3655 -2.5865 -0.4789 0.776 -0.2018 2.2221 -1.6515 0.3318 0.8214 2.2397 3.1325 -2.2393 0.3682 -0.221 2.6866 -2.3132 -1.7392 1.352 0.3474 -0.1737 1.3705 1.3128 1.7572 3.2668 1.7266 4.1056 2.6858 3.3343 -0.4853 -0.0504 -2.7588 -0.8063 -1.7716 3.1997 -0.4378 0.7089 -0.3019 0.4559 2.0802 -0.5901 -0.2509 -1.4545 -0.8316 -1.3784 0.729 0.6175 1.2591 0.467 2.252 2.1133 -0.6384 0.231 -1.5257 0.6562 -0.2425 -1.1175 -1.4035 -2.4272 -1.4113 3.2119 4.0759 -1.6354 -1.4928 0.5575 -0.067 0.3523 -0.0891 -0.2336 0.3772 0.4036 1.8836 -1.7664 0.2182 -0.1434 -0.0431 -1.1859 0.1401 0.0287 1.4681 0.0518 1.4976 2.3307 2.3549 2.1695 -2.1415 -2.1475 -2.1965 -0.283 -0.0137 1.2926 -1.086 0.2281 -1.8395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B9B9400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.5189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17619344754779945285 12202030 40 17059776585861825622 12423570 1 14073947645279492680 12716758 59 17837773331337761810 13898156 1 17753320972652986472 14128692 85 17631465620645545196 14817 1 15515037945039489696 16945 1 18194700162995239952 18534176 82 17699841822584765796 20361792 2 18343299292643741319 20645477 70 17906157809674427951 20653085 51 15213310702758333454 20711985 344 18196638614906278377 23211744 25 17749958897896737899 23211744 41 17177974408075839481 23419403 2 15085130732366540169 23557571 272 18130225935546681904 5084963 1 17313396582381391046 53812653 217 17976008404084713356 81228 2 18198345056868437609 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 3.97 2.28 1.4 0.91 2.13 -0.09 -2.58 -0.89 -1.12 0.18 0.44 -0.35 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 427.425 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 3 2 13 9 14 7 6 8 12 5 4 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 12 0.66 2 -0.57 29 0.36 3 -0.99 30 0.36 31 0.5 7 0.06 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 9 hydrophobe 3 1 2 12 anion 3 6 10 11 hydrophobe 4 4 5 6 7 hydrophobe 12 2 2 0 0 0 0 0 1 1