53382822 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 17 17 18 18 19 19 19 20 20 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 16 28 16 25 29 11 12 13 11 36 37 24 8 9 10 30 12 16 11 24 14 15 31 17 18 20 32 21 33 22 34 23 35 22 23 26 25 38 25 39 40 41 27 42 43 44 45 46 47 48 49 50 51 52 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 10 30 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 2.202 0.883 5.5736 -1.4772 -1.6782 1.4966 1.3295 0.5602 0.4177 2.4708 -0.9075 -0.7353 -2.8104 3.7921 2.1922 1.2118 -3.1463 -3.7705 -5.4022 4.8348 3.2349 -4.4421 -5.0663 1.0143 4.5562 -6.7881 -7.7009 2.9378 5.2175 1.753 -1.2928 4.025 1.1699 -2.4078 -3.5288 -2.6768 -1.2741 5.862 2.9477 -4.6913 -5.8063 -6.7656 -7.217 -7.7805 -8.7063 -7.3233 3.438 3.6967 2.2719 6.1484 4.6262 4.7206 -3.1351 -3.1656 1.9709 -0.29 1.4417 1.7762 -0.6248 -1.5458 0.3868 0.0733 0.5366 -1.3338 -0.067 -0.1588 0.9431 -2.7018 1.1552 -1.0725 0.3662 0.4791 1.5811 1.3717 -0.8559 1.155 1.3491 0.5976 1.1888 -4.2692 2.8475 -1.2458 -1.9702 -0.8338 1.1376 1.9459 -2.0274 1.4773 2.0062 0.2943 2.2438 2.3281 -1.6457 1.2674 -0.3444 0.5214 1.3438 2.1543 -4.0302 -4.5155 -5.1287 3.2548 3.6975 2.3088 0.3432 -1.5592 -1.6814 0.4315 2.1675 3.6745 1.0531 0.1411 1.7664 0.3184 1.4538 -0.1189 -0.0509 0.7007 -0.7358 -0.4781 -0.6334 0.0635 -0.9873 0.0289 -1.4076 -1.1015 -0.4047 2.8216 -1.0253 -1.4874 -0.4161 -0.1273 -2.7495 1.8569 -0.7994 1.5198 -1.0489 -0.7386 0.5234 2.0111 2.9033 0.3309 -2.2168 -1.5536 -0.3062 -2.3562 -1.8515 0.4487 -0.8201 -0.0629 -1.0706 0.6201 -0.2492 -3.1573 -2.3923 -3.5635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8EA600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.7894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18260835937624450572 10721379 63 18264777562556838054 10940486 97 16765099622823728350 12107698 1 17458894951895666492 12166972 35 18124029031577068623 12293681 160 17988092200641625850 12633257 1 14129621163792315388 12730499 353 18201990058859265171 12788726 201 17131272351502255561 12895836 83 18191588755689867740 12977781 61 17459493133360914002 13009979 54 17628077789435439018 13149001 5 17558835237321879954 133893 2 18122653586076200378 13540713 5 17772201811873439963 13911987 19 18339656644880651772 14068700 675 17839456696620617850 14739800 52 16515667936745969869 14863182 85 17631435788051478062 14931854 50 17988095456100560356 15082195 135 18337936914965477469 15163728 17 18042426723421990372 15961568 22 17748825211462576061 17492 54 18339933709268873216 19319366 153 18271796896249481735 19784866 140 17418097602742608151 21344244 181 16343428400513760438 21475661 188 16660647422602423380 21637258 2 13470415447831861180 21641784 216 18202007590610423153 22393880 68 17703212040662311407 23522609 53 18129959875540302553 23559900 14 18337378337140855635 244849 19 17169012004992412275 25147074 1 17844536504696224979 27425 322 17095522932756786819 2838139 119 17603578664296817092 3004659 81 18198335165933482927 3472631 163 17458058279291631701 34797466 226 17967809415339403469 3633792 109 18412833478280348380 4098825 35 18264768753916257573 44802255 64 17900567841187187950 46194498 28 18189612748716681807 474 4 16226047829356845885 513532 50 16199850847869867634 56616090 13 17387134367710287156 5895379 119 17681528369302221033 6669772 16 17559091367839118890 7288768 16 15938944577515636500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 13.93 3.29 2.38 20.32 3.28 2.14 -9.38 -8.88 -5.2 -2 -2.05 -1.74 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.696 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 8 9 16 15 10 13 6 5 14 7 3 4 11 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.43 10 -0.14 11 0.2 12 -0.05 13 0.1 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.49 25 0.08 26 0.14 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.3 40 0.15 41 0.15 5 -0.9 6 -0.56 7 0.42 8 -0.12 9 -0.07 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 6 10 14 15 20 21 25 rings 6 13 17 18 19 22 23 rings 6 4 7 8 9 11 12 rings 29 1 0 1 0 0 0 0 1 2