10515679 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 7 10 5 8 21 6 7 11 7 9 10 12 13 15 10 22 16 23 17 24 14 25 18 20 19 26 17 27 28 19 29 30 31 32 33 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 31 32 33 -1.1073 -1.5149 1.1632 -2.5092 -0.0179 -2.6252 -1.2046 2.4602 -0.1558 -1.444 -3.6399 -3.8673 2.6915 3.9843 3.5425 -4.8774 -4.9907 5.0562 4.8353 4.2211 1.0907 0.68 -3.5787 -3.9797 1.8782 3.3846 -5.7535 -5.9551 6.0686 5.6699 4.3211 3.3935 5.1318 2.4933 -2.6342 1.2295 0.6262 0.5456 -0.7129 1.3162 0.7324 -0.7383 -1.4589 1.3258 -1.3549 -0.3813 -0.8777 1.3417 0.6839 -0.6538 -0.2643 0.8454 -2.0636 2.2341 -1.3217 2.3693 -2.3972 -0.8568 2.2069 1.228 -1.1512 -0.6398 1.3231 -1.7488 -2.7772 -2.5978 0.4382 -1.0076 -0.4039 0.1683 -0.3652 -0.2058 0.1068 -0.2345 -0.7186 -0.6701 0.6071 -0.1417 0.5826 0.7499 -0.8815 0.6699 0.2966 0.1016 -0.7142 1.622 -0.5274 -1.0931 0.9044 -0.428 1.1257 -1.5211 1.0107 0.3467 0.225 -1.2189 2.6655 1.5462 1.3305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A074DF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.3972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18413105087152807479 10366900 7 15410627990506755270 10616163 171 18339926012724532038 11578080 2 18045189821829025572 12107183 9 17757830026857389040 12236239 1 18333454252554049140 12403814 3 18113053835721124445 12553582 1 18341039792185607900 12633257 1 17917713508576067976 12670546 56 18411976996480295468 12788726 201 18342748394479549944 12839892 36 18272928298088226743 13140716 1 18128532850173203529 13167823 11 18335140894932816296 13533116 47 18113899351256393034 13551218 46 18337671910386311475 13862211 1 18272087253766588863 14420673 8 17908424654568750706 14849402 71 18263921211436740928 15042514 8 18198910395488580151 15196674 1 18411139134138684071 15375462 189 18334855039274184056 15537594 2 18260551121759340574 17349148 13 18131631209848219509 17804303 29 18130790104869882225 1813 80 17604156938904345750 200 152 18187082862233410769 20028762 73 17631450245396687439 20645477 70 17312818256650733274 21033648 29 15769772412262576960 21065198 48 18335140860757928192 21267235 1 18338808891303100214 212916 134 17632571626322278131 2297311 6 18059588983345948196 23175994 123 15647059274314982589 23366157 5 17977940512298063081 23402539 116 18060135457931149909 23559900 14 17988659453872709564 23845131 108 13585531520054983075 2838139 119 13182197115470321587 3004659 81 18335423448331316756 4072396 5 18343301427711693271 465052 167 18334866038648609779 474 4 17679028342560441884 5104073 3 18412546534786897105 5281201 14 16225762995984546934 573450 72 18341891892037655443 5758199 1 18188772872964180128 58807428 26 18270972232716572755 7970288 3 17317309628581014474 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 11.32 2.11 1.02 3.02 0.38 -0.11 1.24 -2.14 -0.06 -0.05 0.54 0.32 -1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 873.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 24 23 20 3 14 22 11 5 18 4 17 6 2 15 19 7 9 8 21 16 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.47 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 4 0.09 5 0.11 6 0.09 7 0.47 8 0.1 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 6 7 9 10 rings 6 4 6 11 12 16 17 rings 6 8 13 14 15 18 19 rings 20 0 0 0 0 0 0 0 1 3