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2019.06.18 1116.83 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 302.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 74 21 34 61 27 29 40 15 49 36 51 26 28 68 63 81 13 44 69 39 57 11 67 52 65 16 58 75 25 30 14 45 22 66 76 53 19 62 37 77 56 43 33 80 6 55 50 70 71 10 31 73 20 48 7 72 41 17 47 42 82 38 5 35 59 9 64 54 4 8 12 46 60 79 24 2 23 18 32 78 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.68 12 0.37 13 0.37 14 0.27 15 0.28 17 0.72 2 -0.36 20 0.31 21 0.41 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 38 0.36 4 -0.84 49 0.4 5 -0.9 50 0.15 51 0.15 52 0.4 53 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 8 donor 3 16 18 19 hydrophobe 4 4 6 7 17 cation 6 20 22 23 24 25 26 rings 6 4 9 10 11 12 13 rings 6 6 7 17 20 21 22 rings 28 1 0 1 0 0 0 0 1 3