54689176 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 16 8 8 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 12 13 13 13 14 15 15 15 16 17 17 17 18 9 11 14 30 16 8 16 19 9 12 7 8 9 10 13 11 12 15 14 17 20 21 22 18 23 24 25 18 26 27 28 29 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 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 29 30 -0.3847 -3.4426 -3.7395 -1.6421 2.2053 0.5474 1.579 -0.8768 0.9388 2.901 -1.5103 3.1451 1.3081 -2.9214 4.0283 -3.0286 4.557 -3.6639 -1.179 0.7324 2.1866 0.7334 3.9856 5.0249 3.986 5.0883 4.5783 5.0902 -4.748 -4.4127 -2.2686 -2.3976 2.3573 1.3987 -1.6571 0.1451 1.1071 0.2386 -1.1908 0.6737 -0.9877 -0.6879 2.5807 -1.1268 1.6533 1.3538 -1.1846 -0.0073 2.2987 2.848 3.2276 2.8487 2.282 1.2069 2.2832 -0.8563 -2.2806 -0.8559 -0.0434 -2.3239 -0.0003 0.0004 -0.0008 -0.0004 -0.0009 -0.0005 -0.0001 -0.0003 -0.0006 0.0001 0.0002 -0.0006 0.0004 0.001 0.001 -0.0001 0.0008 0.0008 -0.001 0.8931 0.0012 -0.8928 0.8975 0.0008 -0.8947 0.8998 0.0005 -0.897 0.0008 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427D9800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.8188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.666 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411691067501380906 10411042 1 16321186681524682222 10608611 8 18411416228254267873 10616163 171 18267307710299643526 10967382 1 18194402190885420164 11132069 177 18410288077958486168 11471102 20 18410569617317534262 12403259 226 18340202015717234961 13140716 1 18338228272223352114 13221675 6 18338796831140538438 13380535 76 18339922602456831591 13675066 3 18131625686678636058 14144814 61 18410575110527854354 14325111 11 18410575093289995232 14790565 3 17907028278806233664 15196674 1 18410856572582733220 15442244 35 18410292501943502072 15536298 74 18342175583512831370 16945 1 18266458904608215110 17492 89 18410855503252875978 17804303 29 18410297994953479150 18186145 218 18202013117900074904 19591789 44 18410293605755930526 200 152 18059567027551992463 20510252 161 18342741866112967955 21267235 1 18410864247642240650 21501502 16 18409167726969950854 221490 88 18337116764641382250 2334 1 18410856572529972704 23402539 116 18270953553893064582 23463225 33 18408603639230004214 23558518 356 18260834851203270835 23559900 14 18271242695687247622 238 59 17250292174137346765 25 1 18263642857750377279 2748010 2 18411139112684972686 335352 9 18266458707055440244 34934 24 18265608788856998010 350125 39 18410579521807654273 4214541 1 18410573968013870912 5104073 3 18410855473239917962 7364860 26 18269837687024556984 77779 3 18410576193081145918 7832392 63 18410853222460912512 8809292 202 18334298677484304691 9709674 26 18338521953339375294 9981440 41 17542503186093026976 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.58 7.55 2.72 0.6 1.1 0.38 0 0.5 0 -0.66 0 0.03 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 773.371 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.5 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.08 10 -0.14 11 -0.01 12 0.17 13 0.14 14 0.12 15 0.14 16 0.62 17 0.14 18 -0.14 19 0.37 2 -0.53 29 0.15 3 -0.57 30 0.45 4 -0.49 5 -0.57 7 -0.14 8 0.06 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 6 8 9 11 rings 6 4 8 11 14 16 18 rings 6 5 6 7 9 10 12 rings 18 0 0 0 0 0 0 0 1 9