67249263 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 13 36 16 19 18 20 18 6 10 14 7 8 9 28 29 12 13 11 30 31 12 15 13 18 32 17 33 16 34 17 35 21 37 38 24 39 40 22 23 25 41 26 42 43 44 45 27 46 27 47 48 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 3.5496 -3.7629 6.4891 6.0935 0.3388 1.7047 2.7285 1.9748 4.1209 -0.2509 4.3436 0.7464 3.3311 -0.4067 -1.6739 -2.3894 -1.7469 5.7349 -4.2984 7.8815 -5.7932 -6.5691 -6.4069 8.5884 -7.9587 -7.7963 -8.5722 2.7704 2.4653 4.8758 4.2568 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7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051696546725546107 10076449 9 18273497879154518425 10299344 5 17917993880368642911 11315181 36 18040437686114191449 11638347 137 13183027319526144732 11963148 33 18342167882163080766 12166972 35 18040999548375881101 12516196 113 18060132155344009217 13673619 4 18131067130181866513 13685833 64 18410855452034151547 14123256 10 18409168813649430886 14170010 4 18411133662862376816 14251764 18 18343303656193130112 14251764 46 18410012143299598695 1454969 45 18343584040322227926 15131766 46 16300658580406136638 15183329 4 18412538808921517531 15419008 47 17603859005982703013 15483637 11 18121498218388963531 15840311 113 11671773884595291506 15849732 13 17458345251505065839 16087824 20 18341332202803688481 17492 89 18054226518876677450 18006028 8 18201717354063224617 20028762 73 17917706903101541959 2026 5 17130158503532966694 20554085 129 14634865384139994960 21049683 271 18409452509499682728 21095086 128 16056881329461366950 21150785 3 17022904557591747788 21236236 1 18341611470235813385 21267235 1 18343305859585433192 21403212 168 9151177540745220676 21792934 111 18272639143942008937 21792961 116 18260541182645588743 22224240 67 16630520739523837575 22311459 1 18343019990920547094 232437 2 18412825803464128831 23522609 53 17916047783585442169 23559900 14 18334855073317528537 246663 6 16988847181000893964 249057 3 18343020029437979534 255183 451 17915188910390542766 3004659 81 18260542338276725497 335352 9 18341611546864307599 34797466 226 16917348152551570960 4017518 198 16415481562762630711 4325135 7 18412545413863605933 5028188 123 16917348168681667220 5104073 3 18200588073420898489 5219985 9 18202562878289109537 5969126 39 18411695457849806309 59755656 215 18409728443551395559 6081469 158 17676203551296297558 6691757 9 16200435789606849039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.19 26.03 1.68 0.99 11.62 0.23 0.28 -4.02 7.65 -1.86 -0.32 0.77 0.04 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 53 42 4 15 59 35 18 7 29 45 34 37 50 24 60 1 36 61 46 47 55 56 40 31 13 52 38 39 32 25 17 64 44 9 12 43 28 16 58 19 30 11 8 62 51 33 21 48 14 10 41 57 27 22 20 5 26 49 63 6 54 2 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.53 10 -0.2 11 -0.12 12 -0.15 13 0.12 14 -0.18 15 -0.11 16 0.08 17 -0.15 18 0.71 19 0.42 2 -0.36 20 0.28 21 -0.14 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 5 0.33 6 -0.33 7 0.18 8 -0.05 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 8 10 12 rings 6 21 22 23 25 26 27 rings 6 5 10 14 15 16 17 rings 6 6 7 8 9 11 13 rings 27 0 0 0 0 0 0 0 1 8