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-0.6591 -2.1318 2.3095 -1.9206 1.2438 -1.3953 -1.1326 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017DD52300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 58.2 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14476961203501659331 10316853 100 18334295383255373466 10554248 39 11747752376226840923 117089 54 18123759655740106422 11991303 11 17391637674874330597 1200032 147 13254498921612593122 12166972 35 18342740728131724953 12236239 1 18202570574891401289 12363563 72 18114752508319397440 125118 31 11023843764469887755 12516196 113 18408603634645107436 12553582 1 18263373503741023140 12596602 18 17846499188791453410 12623949 98 17702673129604234942 12838863 1 17968084280140731690 13224815 77 18044664092704775152 13533116 47 18341896333276802961 13544653 18 18042692706757891660 1361 2 18409450292948138867 1361 4 18193557990275445151 13617811 41 14779260926099881543 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-1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1283.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 15 -0.14 16 -0.15 17 0.19 19 -0.15 2 -0.19 20 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.03 27 -0.18 28 -0.14 29 0.71 3 -0.65 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 3 3 4 29 anion 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 6 5 6 7 9 10 12 rings 6 5 6 8 9 11 13 rings 6 5 7 8 10 11 14 rings 6 6 7 8 12 13 14 rings 29 0 0 0 1 1 0 0 1 1