70496919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 8 7 13 9 23 24 17 7 10 11 8 9 12 14 18 15 19 13 20 17 16 21 16 22 1 1 2 1 1 1 1 3 1 2 1 1 2 1 1 1 2 1 2 1 1 2 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 -5.5411 0.1711 1.085 2.9482 3.7351 -1.0654 0.3702 0.9344 2.3217 -1.8347 -1.6802 3.0914 2.4306 -3.2186 -3.0641 -3.8333 3.1497 -1.3747 -1.0974 4.1764 -3.8054 -3.5297 3.9573 2.3867 -0.5817 2.5188 -0.9851 2.7736 -3.0806 -0.0204 0.1588 1.4205 1.5146 0.5719 -0.7861 0.3602 -0.8541 0.3984 -0.9597 -0.3674 -2.0816 1.1676 -1.2527 0.4115 0.8646 -1.5584 2.8397 3.6123 0.0335 -0.1963 0.0791 -0.2084 0.2497 -0.0024 -0.0125 -0.109 -0.1116 0.999 -0.9932 -0.019 0.0735 1.0101 -0.9823 0.0193 0.1707 1.784 -1.784 -0.0196 1.7974 -1.761 -0.2087 -0.2744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433B29700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.4063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18337954592406840844 10989021 7 18411417267820787962 11471102 20 18336264638586962156 11578080 2 17700378512844987121 12107183 9 18053109419700079817 12236239 1 18060703913684380705 12403259 327 15410596065556694382 12553582 1 18266737983347180750 13009979 54 17916877806888135602 13533116 47 18411983581240335763 13760787 19 18128819827425117767 13955234 65 18410856607090171778 14178342 30 17982431991516479898 14576447 43 18270395113196452695 15042514 8 17545318584404956298 15279307 12 18127692836332954806 15375462 189 18131073787538644683 15442244 35 18341052904367542553 15669948 3 17346034601499052079 16945 1 18408323311183810272 1813 80 18197227957787434654 19026448 4 17967248724370039447 19422 9 18343867710296284539 19784866 34 18122344854889090604 200 152 18272083899254315779 20279233 1 17023181660571274169 20559304 39 18201721764477575480 20645477 70 18333726927306423947 20871998 22 18338513024455379090 21267235 1 18342468044631101223 21296965 67 18265330612652502042 221490 88 18262807374895202715 2255824 54 18411422825856849558 23048698 100 18341617044438121145 23463225 33 18343302548091717023 23557571 272 14405192772257731451 23559900 14 18410290324168652235 23598291 2 18200046052837770001 2748010 2 18122046617076484132 3071541 37 18262242230708923548 312423 11 18341910562371274017 474 4 18193840576778273360 5104073 3 18272656744860101171 54173680 148 17689152314778591312 7364860 26 18413107282012756528 77492 1 18060703913705479705 7970288 3 18191864513855143810 8272917 22 18410015472020592133 84936 182 17986109836489854160 9981440 41 17692237951964340376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 329.51 8.39 2.46 0.86 7.19 0.02 0.01 3.12 0.38 -4.09 -0.04 0.57 0.04 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 711.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.38 14 -0.15 15 -0.15 16 0.18 17 0.48 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 3 -0.62 4 -0.9 5 -0.56 7 0.31 8 0.19 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 3 7 8 9 12 13 rings 6 6 10 11 14 15 16 rings 17 0 0 0 0 0 0 0 1 2