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10879996860734593288 59682541 35 17989201594688540912 5969126 39 18260823809206850109 6081469 158 18409163338093668943 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 608.17 26.16 2.85 1.31 37.61 0.15 -0.01 -19.3 0.48 -1.48 -0.86 0.05 0 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1244.217 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 350.9 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 34 162 114 150 62 110 144 79 141 29 113 97 124 27 72 152 123 136 36 71 121 115 109 127 8 77 131 85 118 73 22 18 140 70 107 87 155 63 149 137 49 99 23 57 26 15 139 105 38 59 102 143 48 153 66 135 21 112 60 58 17 74 30 142 116 75 24 132 56 61 81 89 146 93 52 82 20 108 126 119 161 120 55 100 90 125 67 16 96 37 111 133 122 43 69 84 10 51 54 157 64 91 83 25 40 103 86 145 128 19 134 68 46 101 129 104 4 160 7 106 39 130 159 151 42 31 12 148 47 13 28 41 156 53 11 92 80 45 78 65 147 88 32 35 98 5 158 138 76 154 94 3 117 14 9 50 2 95 44 6 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 10 0.27 12 0.06 13 0.27 14 0.3 15 0.33 16 0.27 19 0.57 2 -0.57 20 0.57 21 0.12 22 0.3 23 0.18 24 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 46 0.36 5 -0.9 53 0.37 56 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 7 -0.73 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 26 30 31 hydrophobe 3 9 17 18 hydrophobe 6 21 23 24 27 28 29 rings 6 4 6 9 14 15 19 rings 6 5 8 11 12 13 16 rings 31 2 2 0 0 0 0 0 1 4