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2.5196 2.8055 1.8206 0.244 1.2099 1.8975 -1.9946 -0.8577 0.7049 -2.0347 1.1378 -1.5926 -0.0073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04076BD000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.56 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18271509953498898953 10290309 65 18335146431637577330 10675989 125 17907022772652749408 11297750 10 17395853632405548523 13690498 29 17917423267850908621 14114211 80 17556585344865038441 14400156 147 14184204365469496694 15064981 194 18043264620017611188 15439362 3 18266748974495526046 15448158 71 18125443003888688593 16114785 44 18337965519162208617 19304152 47 18336841801157034473 19319366 153 18192997007237151779 20587220 46 11371494681573703211 21033650 10 18272371970720875814 21639891 77 17900545880276214979 21792965 270 17834393797888076353 23569914 2 16664564746473240301 24893989 43 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Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.43 11 0.26 12 -0.18 13 -0.24 14 -0.15 16 0.47 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.81 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 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.28 36 0.42 37 -0.14 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 5 0.05 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.27 76 0.15 77 0.15 78 0.15 79 0.15 8 0.27 80 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 4 6 7 9 10 rings 5 5 12 13 14 15 rings 6 14 15 19 20 22 23 rings 6 17 24 25 28 29 32 rings 6 18 26 27 30 31 33 rings 6 37 38 39 40 41 42 rings 42 1 0 1 0 0 0 0 1 1