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Shape TK OpenEye Scientific Software 2019.06.18 588.04 27.68 4.59 1.03 34.47 0.97 -0.05 -39.21 2.64 -11.56 0.18 1.04 -0.44 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1253.34 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 327.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 72 47 4 120 40 84 73 107 60 116 86 121 42 67 37 92 43 117 46 5 53 96 31 106 123 6 52 50 101 11 70 12 98 115 119 62 29 99 54 32 28 66 17 100 61 114 83 33 85 23 109 97 65 88 25 45 59 94 22 105 76 48 102 111 112 19 68 104 91 3 14 9 7 35 69 2 51 113 82 118 93 34 103 27 39 21 89 36 20 79 81 30 77 56 8 49 44 122 18 63 110 26 71 74 108 55 15 125 58 78 64 38 13 24 41 95 57 80 124 90 10 87 16 75 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.16 10 0.47 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 0.42 23 -0.29 24 -0.28 25 -0.29 26 -0.28 27 0.14 28 0.14 29 0.14 3 -0.36 30 0.14 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.53 42 0.15 43 0.15 44 0.45 5 -0.57 6 0.09 7 0.08 8 0.05 9 0.03 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 24 27 28 hydrophobe 3 26 29 30 hydrophobe 6 1 6 7 8 10 11 rings 6 6 7 12 13 14 17 rings 6 9 15 16 18 19 20 rings 30 0 0 0 0 0 0 0 1 6