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OpenEye Scientific Software 2019.06.18 585.72 15.24 6.37 0.93 2.37 8.67 0.15 -16.83 -0.54 6.64 -0.37 -0.32 0.41 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1237.612 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 23 25 49 31 36 2 5 7 21 20 14 16 47 45 9 40 27 46 30 11 43 48 33 17 6 37 44 26 15 35 18 8 4 28 42 29 24 3 34 39 10 32 41 22 38 13 19 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.36 10 0.41 12 0.37 13 0.31 14 -0.15 15 0.27 16 0.27 17 -0.15 18 0.08 19 0.65 2 -0.36 20 0.08 21 -0.18 22 -0.18 23 0.03 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 4 -0.81 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 0.37 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 10 cation 3 5 6 19 cation 6 11 13 14 17 18 20 rings 6 23 26 27 28 29 30 rings 6 5 6 10 11 13 19 rings 30 0 0 0 1 0 1 0 1 1