14964398 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 32 33 7 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 13 13 14 14 14 13 32 33 3 7 9 4 15 16 5 17 18 6 19 20 7 21 22 11 9 10 12 23 13 24 25 12 26 28 14 27 29 30 31 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 13 1 10 14 27 3 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 32 33 4.7976 -1.1422 -2.0794 -3.4132 -3.9869 -3.0524 -1.6084 1.1047 0.2149 2.5457 -0.7009 0.6475 3.4056 3.2672 -2.2636 -1.6042 -4.1162 -3.2732 -4.9732 -4.1273 -3.1177 -3.3915 0.5705 2.654 2.9257 -1.0429 3.0707 1.3303 2.2428 3.5463 3.9108 5.3441 4.9053 -0.1388 0.4748 1.648 1.4458 0.0716 -1.0274 -0.7961 -0.425 0.6448 -0.2278 -1.8616 -1.6769 0.1884 1.6801 1.8059 2.5554 2.2297 1.5412 -0.0442 -0.0237 -1.0861 -1.9889 1.6211 0.4965 -1.173 -2.8442 -0.3614 -2.5184 1.9401 2.2867 1.979 0.1015 -1.1434 -0.204 0.247 0.3908 -0.3255 -0.0048 -0.507 -0.1376 0.468 0.5603 0.7973 -0.2364 0.0675 -0.414 -0.7016 1.461 -0.0007 -0.0222 -1.4099 -0.4679 1.0794 -1.6008 -0.1032 0.883 1.616 1.2113 -0.5525 -1.3028 -0.0156 -0.9841 0.1673 -1.5374 -1.03 -0.0716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E456AE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.9748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.318 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18342449344216738088 11206711 2 18271231798943345469 12119455 92 14779258726612421722 12173636 292 18411132580023975909 13380535 21 18200316511624507371 13380535 76 18411138008862968987 14252887 29 11242254009326725552 14289901 80 15213297529998482923 14325111 11 18411416185293798657 14911166 2 18201996629599792229 14943859 89 18343301470123477946 14993402 34 18334290980849915805 15775835 57 18259705588395096620 16945 1 18271511070612597067 17834072 32 18189894228030953797 18186145 218 18409725166723216932 200 152 15051735278971384642 20279233 1 16773798112866608518 20300324 65 18202281433107572629 20645476 183 18334292084788801754 20645477 56 18341328998235534608 21501502 16 18196928881944859467 21524375 3 18335421253207603930 22485316 2 10592046847183921246 231179 274 17822285734823405484 23402539 116 18272081699993787660 23463225 33 18336819776058182218 23493267 7 18187081758664160619 23559900 14 18060135454084458408 2748010 2 17765979980868058355 474 4 17314514927573012508 4990 188 17632579339972388901 53812653 8 18410854369433464931 57096353 35 18341601634074455367 58051976 378 18341891844687669733 7364860 26 18126845984730904814 9981440 41 17396422080222875936 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 7.4 1.81 0.79 3.79 0.02 -0.02 -2.02 1.27 -0.52 0.18 0.19 -0.07 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 587.398 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 12 14 13 10 2 15 11 6 3 7 4 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 10 0.14 11 -0.15 12 -0.15 13 0.27 2 -0.14 23 0.15 26 0.15 28 0.15 3 0.14 32 0.36 33 0.36 6 0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 2 3 4 5 6 7 rings 6 2 7 8 9 11 12 rings 14 1 0 1 0 0 0 0 1 1