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2019.06.18 1558.107 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 15 18 14 26 3 30 22 21 31 19 28 5 10 32 9 12 17 11 29 8 2 27 13 4 16 24 20 23 25 6 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.11 10 -0.62 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.1 18 -0.15 19 -0.15 2 -0.34 20 0.31 21 -0.15 22 -0.14 23 0.62 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 3 -0.34 30 1.16 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.11 37 0.28 4 -0.34 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.84 8 -0.84 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 cation 3 7 9 15 cation 3 9 10 23 cation 6 16 18 19 22 24 27 rings 6 17 20 21 25 26 28 rings 6 29 31 32 33 34 36 rings 6 7 8 11 12 13 14 rings 6 9 10 15 17 20 23 rings 37 0 0 0 0 0 0 0 1 1