24689999 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 8 8 7 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 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 3 26 15 25 6 7 11 7 8 9 10 12 16 15 17 18 10 19 20 13 21 14 22 14 23 24 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 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 -2.8579 -5.0402 -4.1214 1.5418 -0.7226 1.8951 0.2288 -2.113 -0.3752 0.9247 2.5121 3.2083 3.812 4.1594 -3.052 -0.0526 -2.5135 -2.1096 -1.108 1.1737 2.2629 3.5022 4.553 5.1716 -4.3743 -4.707 -1.4334 0.11 0.3988 -0.5149 0.2364 0.8048 -0.7826 -0.0651 1.5342 1.8181 -1.5285 1.0724 -1.2447 0.0531 -0.4586 -1.7954 0.7926 -0.8936 2.336 2.8398 -2.5503 2.0795 -2.0376 0.2734 1.1336 0.6933 -0.6818 -1.0827 -0.065 0.2464 0.7222 -0.1228 0.6664 1.1706 0.3593 -0.0607 0.1841 -0.5428 -0.2355 -0.598 0.0401 0.9504 1.7261 1.8909 0.3967 -0.3402 0.4628 -0.8311 -0.279 -0.9246 0.5857 -1.7855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0178BD4F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.5263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16154531096682622685 11401426 45 18409727383026451568 11471102 20 18334579044675671516 11769659 78 18272935994705992162 12390115 104 9581503354470277618 13549 16 18261109669022890001 13571099 22 18409732867351509368 13760787 5 18335999596460905760 14251717 144 18411140238341060874 14289901 80 14979965761032191458 14576447 43 18271240637590824063 14911166 2 18261117378478487442 14943859 89 14345798253225442721 14993402 34 18272938232109711718 15757776 16 18409450280447825906 16945 1 18262536874071135984 1798214 20 18343862221053695799 18186145 218 17458061573151771963 19862831 5 18260832591849941595 200 152 18343865493808128288 20201158 50 18260275148340031946 20645477 70 18409170986913919206 21029758 11 18412548721410962584 21119208 17 18412544314594681431 21267235 1 18339936943057324762 21501502 16 18192441779418754752 21501925 9 18335981978953359746 21637258 2 16415206616320409678 221357 26 18334563626249975381 221490 88 18120944059773862275 22485316 2 18272369788871954732 23402539 116 18410290316063806206 23402655 69 18408045099923289364 23559900 14 18337394937358006480 25 1 17894627037558771595 2748010 2 17759543444315493160 2871803 45 18335424526268056614 3286 77 17274818013681814418 4028521 119 17530955853142789221 4072396 5 18115010971019299776 42 15 11024110944971984719 57096353 35 18337409192079993084 581208 293 18411141368175948696 93112 12 18410009974784251871 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 8.07 1.59 0.91 5.54 0.2 -0.03 -1.35 2.9 -0.83 0.04 0.52 -0.04 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.06 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 3 7 6 9 4 2 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.57 16 0.15 19 0.15 2 -0.44 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.4 3 -0.39 5 -0.14 7 -0.15 8 0.2 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 donor 6 4 5 6 7 9 10 rings 6 4 6 11 12 13 14 rings 15 0 0 0 0 0 0 0 1 3