18696047 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 16 8 8 8 6 6 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 5 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 13 13 14 14 15 16 16 16 2 3 4 8 28 6 8 10 9 13 9 11 12 14 17 12 18 16 19 20 21 15 22 15 23 24 25 26 27 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 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 18 19 20 21 22 23 24 25 26 27 28 2.7261 2.5225 2.3409 4.0335 0.1618 -0.723 -2.6092 1.5445 -2.1058 -0.3624 -4.0805 -1.7391 -0.1988 2.0478 1.1778 -4.7361 -2.7944 0.2385 -4.5514 -4.2848 -2.121 -0.8601 3.11 1.5696 -4.3186 -5.8128 -4.5885 1.6576 -0.9941 -1.7476 -1.9325 -0.3641 0.0803 1.1849 -0.3392 0.3072 0.9581 -1.2185 -0.5615 -1.4253 2.4837 1.6044 2.6905 -0.7264 1.8015 -2.1182 0.2756 -1.4501 -2.4408 3.3477 1.8145 3.7005 -1.584 -0.8873 0.1646 -2.2003 -0.0108 1.4225 -1.0499 -0.0158 -0.1001 -0.0897 -0.2845 -0.007 -0.1828 -0.2031 -0.3832 -0.2947 0.0135 0.0949 0.1051 0.9855 -0.1737 -0.1801 -0.9138 -0.9937 -0.3638 0.0237 0.1728 0.1855 1.5238 0.8716 1.6052 1.5555 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011D476F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.4268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18410009948803490563 10618630 7 18340206288993488246 10967382 1 18339641251691138276 10980938 120 18268709583583135741 11471102 20 18339356478517193485 11543360 7 15792025488506466207 11578080 2 17242425276009885892 11680986 33 18192997242911603371 12032990 46 18410579457282853111 12251169 10 18272373091923377419 12346645 6 18270682098568581773 12553582 1 18411410700779297942 12644460 14 18336274555814161465 13140716 1 18123184872881440618 13380535 21 18048040954336896605 14115302 16 17603877714511862862 14178342 30 17765701812894723097 14252887 29 18343869900618926618 15042514 8 17905891370728503554 15375462 189 18333728018106713642 15442244 35 18341897402755184665 15536298 74 18272368736547139832 15848700 24 18271799108093465039 16945 1 18267016352766767021 193761 8 17907012129454257638 20339313 130 18412830196149763601 20510252 161 18200029521561538328 20559304 39 18412546543424446500 20645477 70 18338789122159428751 20671657 1 18197501942098457597 20871998 184 18057597681624631132 20871998 22 18270686367955900166 21029758 27 18334864917540793845 21041028 32 18341901779390448841 21267235 1 18410864252348450302 21296965 67 18410854330604672877 21501502 16 18126282188900638679 21501925 9 18411971468746531265 2255824 54 18267026248223750012 2297311 6 18270407075524423318 23184049 59 18342461460767931291 2334 1 18411133619517155805 23402539 116 18271513217684840671 23463225 33 18411698794326595709 23552423 10 18191863633285432252 23557571 272 18201165334875249438 2748010 2 18339066099804571205 3071541 250 18411709776399820093 34934 24 18341323513282605724 7364860 26 18270678804597924824 81228 2 18051974718941224896 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.51 6.53 2.49 0.84 4.78 1.21 -0.14 -2.91 -0.99 -1.61 -0.03 0.02 -0.32 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 669.511 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.15 18 0.15 2 -0.68 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.65 4 -0.65 7 -0.14 8 -0.01 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 7 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 9 10 12 rings 6 5 6 8 13 14 15 rings 16 0 0 0 0 0 0 0 1 1