45081026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 12 12 6 11 12 8 6 7 8 9 10 13 12 11 14 11 15 16 17 1 1 1 2 2 1 1 1 2 1 1 2 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 0.2758 -4.2084 3.9276 2.3022 0.2838 -0.4709 -0.3507 1.7372 -1.86 -1.7398 -2.4945 2.5978 0.2194 -2.4505 -2.2209 2.3946 2.3881 2.584 -0.3871 -0.696 0.6176 -0.1101 1.0382 -1.3437 -0.0694 0.9526 -1.4292 -0.2809 -0.8762 -2.2481 1.847 -2.3967 -0.5548 -1.9425 -0.2885 -0.1633 -0.4798 1.1194 0.1408 -0.0999 0.2871 0.248 -0.194 0.1934 -0.0473 -0.7158 0.483 -0.3818 0.3115 -1.7407 -0.605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AFE1C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.5009 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 10219947 1 18343865537063762807 10353120 184 18260545628137076685 11206711 2 18187916249651331021 12032990 46 18410298021029523771 12423570 1 17981875647043314315 12524768 44 18341040921445502048 12932764 1 17240751934943905835 13380535 21 17901118730334481385 14648413 74 18119813770399653193 14911166 2 18334572452075075663 14993402 34 18334294271158815895 15219456 202 18202275922949414072 15848700 24 18341323453174019791 16945 1 18261103093549188267 17990270 104 18193556902677417776 19026448 5 16200147725137046787 193761 8 17832146400157243747 20201158 50 18202005399976128678 20645476 183 17167866386933229499 20871999 31 18334297530749051469 21293036 1 18187086152283692287 21501502 16 17976253866024183303 22802520 49 18055915398647978350 23402539 116 18341323405660555694 23402655 69 18120350109748721413 23552423 10 17971752430833561095 23557571 272 18342467998035327276 23559900 14 18340204073808526958 2748010 2 17973159818855236851 369184 2 16559028307210143211 5084963 1 18343304751483662937 7364860 26 18197219371636229964 81228 2 18264778670420991040 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 237.55 5.42 1.88 0.77 0.59 1.21 -0.04 -1.83 0.68 -0.15 0.13 -0.32 0 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.909 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.3 Conformer RMSD 7 2010.01.29 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 6 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.18 10 -0.15 11 0.18 12 0.4 13 0.15 14 0.15 15 0.15 2 -0.18 3 -0.34 4 -0.57 5 0.09 6 0.18 7 -0.15 8 0.42 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 4 acceptor 6 5 6 7 9 10 11 rings 12 0 0 0 0 0 0 0 1 2