455041 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 8 10 9 10 11 24 13 8 12 13 13 15 15 25 26 9 16 17 18 11 19 20 21 14 22 15 23 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 8 1 5 9 16 1 1 10 1 2 11 19 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 1.7149 2.7637 4.1389 -1.7539 -0.6756 -3.0517 -4.3759 0.628 1.3735 3.1604 3.7636 -0.7727 -1.8231 -1.9449 -3.1452 0.5855 1.0115 1.2887 3.8991 3.0638 4.6513 0.1316 -2.0438 4.5316 -4.4813 -5.222 0.1029 1.068 -1.7014 2.2859 0.3517 0.4631 -1.4076 0.9409 0.8195 0.342 -0.9954 -0.9723 1.0987 -1.6012 -0.795 1.9924 1.5663 -0.1509 0.9392 -1.6051 -0.8369 -1.5227 -2.6421 -2.5432 -2.3819 -0.8956 -1.2049 1.0327 -0.9076 -0.6493 -0.006 -0.2684 0.1253 -0.0437 1.2764 -0.1391 0.2641 0.3549 -0.3259 0.4173 0.0742 -0.3463 1.992 1.7772 -0.6832 0.8466 0.8863 0.5863 0.6947 -0.6204 0.3882 -0.1002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006F18100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.8921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17749396957556017294 10618630 7 18261110819873678255 10751810 167 17385729084064018902 10922523 26 18411697677708932358 11543360 7 13695868177209772083 12032990 46 18262521510941534571 12186901 62 18040433248647947461 124424 183 18058723603138328172 12716758 59 18336542729155784872 12932764 1 17774716562781130532 13296908 3 18343300353743119820 13581323 91 18335135418733488812 14115302 16 17459191931387849847 14252887 29 18265899248978976467 14350558 41 18410300215842032742 14993402 34 16660080018408771351 15219456 202 18273208712102097864 15375462 6 18337954614129675284 15653759 3 18342174462278622728 15848700 24 18265888236983509559 16752209 62 17967520273387152679 16945 1 18187640332151291369 17804303 29 18411140212328540606 17834074 16 18411699868110857966 19049666 15 18200025140879590576 19141452 34 18202003287342965903 200 152 17275095124876722149 20201158 50 18202004300469600190 20281407 28 18340211898220666274 20281475 54 18341058518032093191 20510252 161 18410570699839573889 20645476 183 16588022454710226803 20645477 70 18201999941125352134 20871999 31 18187091624446469940 23402539 116 18340477950571216943 23403322 49 18269843008557927014 23557571 272 18260541260182314572 23559900 14 18410570682965432140 31174 14 17916579976649678776 3286 77 17775285001702548273 474 4 16299807549378901316 57812782 119 18343295959780527550 69090 78 18131063887613127735 7364860 26 18119813757641845556 76465 3 18130496517906321943 77492 1 16877938330362731600 8030462 33 16660358177750045760 81228 2 18260831522730626289 9709674 26 18408888468544972802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.99 7.15 1.79 1 0.6 0.11 0.02 -3.3 -0.4 -0.49 -0.13 0.68 0.12 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 572.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 13 16 7 11 5 15 14 4 8 2 9 12 3 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.46 10 0.51 11 0.28 12 -0.04 13 0.84 14 -0.14 15 0.49 2 -0.56 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.57 5 -0.47 6 -0.66 7 -0.85 8 0.53 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 7 donor 5 1 2 8 9 10 rings 6 5 6 12 13 14 15 rings 15 2 2 0 0 0 0 0 1 3