439712 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 8 8 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 7 5 26 4 8 18 5 19 20 6 21 7 9 10 11 12 13 22 14 23 15 24 16 25 14 27 28 17 29 17 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 3 1 4 8 18 1 1 5 2 4 6 21 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 0.1702 1.9061 -0.5729 -0.0833 1.3693 2.1727 1.5331 -2.0399 3.575 2.2815 -3.0114 -2.4189 4.3205 3.6739 -4.3631 -3.7704 -4.7424 -0.4394 -0.1583 -0.6959 1.418 4.099 1.7847 -2.7283 -1.6827 2.0351 5.4058 4.2541 -5.12 -4.0663 -5.7948 0.8913 -2.7301 -0.2836 -1.5074 -1.7881 -0.5137 0.7344 -0.019 -0.5534 1.9148 -0.6048 0.8106 0.6265 1.8597 -0.3607 1.0546 0.4689 -0.4313 -1.3296 -2.3941 -2.2278 -1.506 2.8815 -1.2547 1.2683 -2.282 0.5822 2.7778 -0.8173 1.698 0.6582 -0.1283 0.8307 -0.4909 0.2822 -0.0919 -0.081 -0.1083 -0.2258 -0.0847 -0.087 -1.0369 0.8292 -0.0769 -0.0724 -0.793 1.0732 0.262 -1.5721 1.3646 0.077 -1.0949 -0.0908 -0.0908 -1.8606 1.4842 1.6843 -0.0732 -0.0625 -1.4241 1.8967 0.4527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B5A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18410854330720665470 11471102 20 18408602556856067212 11543360 7 16558467607814381796 11796584 16 15195297395402614948 12107183 9 17693382135979095217 12236239 1 18131069325363061965 12644460 14 18259982639581944498 13009979 54 17629485185582754426 13140716 1 18263360446882162066 13380535 76 18409167753024929026 13583140 156 16009292327386287516 13862211 1 18336261229264157010 14251717 144 18410290307051813486 15196674 1 18411982498222462934 15309172 13 18260829331927507319 15342168 16 18043536216237829300 15375358 24 17458341940327548493 15442244 35 18125161528473842033 15536298 74 18273497849284490950 15669948 3 17561073731506366783 15775835 57 18272938227920369297 16945 1 18334572417551761246 17834072 33 18271803549453619935 1813 80 17838904737446341646 18186145 218 18410575097827685900 19050596 39 18343021086305759417 19422 9 18131914849256332111 200 152 18272645775413178773 20279233 1 17095526184421238331 204376 136 18188212116725710076 20645477 70 18411978027330663999 21267235 1 18271816726197116527 21524375 3 18341049722012794222 2255824 54 18410295796130911014 22854114 111 18409451379511060741 22854114 59 18261111885078315221 231179 274 17895184511080678788 23402539 116 17704068512258348717 23402655 69 18272651250921799573 23557571 272 15841556266786734281 23558518 356 17611744909460987138 23559900 14 16916233130667884687 25 1 18408887360532697934 2748010 2 18119258491606046990 33824 294 18333731312372990338 474 4 18336547217370332780 4990 188 17775014491830202556 5104073 3 18411418444478408019 57096353 35 18130781304692792245 633830 44 18341620342735777444 7364860 26 18341333284518125782 77492 1 18131627859916081623 81539 233 18113336418662207990 8272917 22 18339365162793418367 9981440 41 17050184772907720728 9999458 23 18187086170001579878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 8.94 1.98 0.88 4.16 0.61 0.03 -2.67 -0.17 -1.79 0.38 0.64 0.06 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 740.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 0.42 30 0.15 31 0.15 5 0.42 6 -0.14 7 0.08 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 2 donor 6 1 3 4 5 6 7 rings 6 6 7 9 10 13 14 rings 6 8 11 12 15 16 17 rings 17 2 1 1 0 0 0 0 1 1