9567 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 8 8 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 13 7 6 7 8 6 9 7 9 10 12 13 14 11 15 20 16 24 21 22 23 17 18 25 16 26 27 19 28 19 29 30 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 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 27 28 29 30 1.7118 -0.1228 0.3772 -1.4116 -1.9204 -0.1459 -0.475 1.7919 -2.3252 -2.8623 -3.6911 0.7723 2.4935 2.4469 -4.2197 -4.6345 3.8661 3.8194 4.5291 -2.5596 1.5038 1.3024 0.2019 -4.0297 1.9038 -4.9535 -5.6919 4.4339 4.3357 5.5978 0.0061 -2.0658 0.2362 1.7993 -0.5907 1.5311 -0.8885 -0.0168 0.7412 -1.6263 1.0288 2.7278 -0.1386 -0.1386 -1.3262 0.0005 -0.3855 -0.3852 -0.5088 -2.6678 2.7357 2.6742 3.6607 2.0603 -0.0442 -2.1267 0.2353 -0.4845 -0.4811 -0.7009 -2.5364 0.2071 0.2002 0.0674 0.1165 0.1666 0.199 0.1918 0.0293 0.1002 -0.0745 0.3087 -1.0026 1.4129 -0.003 -0.0915 -0.9761 1.4394 0.245 0.164 -0.5037 1.2636 0.2748 -0.1394 2.3495 -0.016 -0.1718 -1.8978 2.39 0.2659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000255F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 78.7338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18187081758912118923 11132069 177 18412261714331186547 11543360 7 15864354700618483859 12236239 1 17748827393527078722 12403814 3 17458062625993837581 12553582 1 18408888425737348009 13134695 92 15719393928002955662 13140716 1 18338801238335991401 13538477 17 17967537908301564530 13862211 1 18410567405821216691 14115302 16 17894354409792723203 14252887 29 17632584837620276422 14289901 80 15554446275740598811 14386348 63 17989491805159323927 15196674 1 18410571833795030521 15375358 24 17917990555684030909 15536298 74 18269833275713517977 15848700 24 18272083915764324029 16752209 62 18334293145550369227 16945 1 18411422782928171649 17804303 29 18410009961989092377 19141452 34 17704071832911685911 19862831 5 17967540072811970894 200 152 16732980907995539728 20028762 73 18057887047027107207 20233049 118 18261112980257968100 20279233 1 17775005682578088495 20344682 1 17704073980331802924 204376 136 15841259450387243646 20600515 1 18341611533705378384 20645476 183 17458918131407102867 20905425 154 18054511305183229998 21033648 29 17060043831537953963 21267235 1 18410016559206805451 22854114 59 16343699937146812202 232386 152 18335983142098212445 2334 1 18122342647544503537 23366157 5 17898286357895131380 23402539 116 18343293760736355062 23532345 42 18343860035094612192 23557571 272 18130515119599415844 23559900 14 18342743966847984246 2748010 2 18193553591885600865 296302 2 15626221338113137267 3286 77 18261385719624639631 335352 9 18410853249011503293 4340502 62 15051732023402064095 43471831 8 18262794051859268866 474 4 13685140229636807098 5104073 3 18267870652501485355 5902787 121 18410290358438505281 69090 78 17346872368903139351 7364860 26 18127692853465779824 7495541 125 17749682899573015969 77492 1 17676492713879319824 81228 2 18057063318794671104 8272917 22 14620526592117537661 9709674 26 18122341547916694907 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.05 8.32 1.86 1.34 1.76 0.86 0.72 -2.25 -0.41 0.94 -0.22 -1.7 -0.09 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 823.943 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 204.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 -0.15 12 0.06 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.24 30 0.15 4 -0.63 5 0.09 6 0.45 7 0.54 8 0.12 9 0.18 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 4 1 2 acceptor 6 3 4 5 6 7 9 rings 6 5 9 10 11 15 16 rings 6 8 13 14 17 18 19 rings 19 0 0 0 0 0 0 0 1 1