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ncbi.nlm.nih.gov 2019.06.18 1571.561 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 8 7 5 9 2 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.57 10 0.05 12 -0.15 13 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 28 0.1 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.37 34 0.37 35 0.37 36 0.37 37 0.27 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.84 7 -0.15 8 0.13 9 0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 donor 1 4 donor 1 5 cation 1 6 cation 3 2 3 8 cation 5 2 3 7 8 9 rings 6 10 11 15 16 18 19 rings 6 14 21 22 23 24 25 rings 6 26 28 29 30 31 32 rings 6 7 9 12 13 17 20 rings 36 0 0 0 0 0 0 0 1 4