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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1499.563 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 360.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 177 156 190 185 86 46 51 48 92 104 166 102 200 108 110 181 158 29 165 111 3 40 63 144 188 196 78 142 151 203 32 195 204 184 187 31 172 115 192 101 159 153 149 22 60 107 201 174 56 11 145 148 33 155 205 70 12 28 30 157 125 206 141 13 161 96 49 186 99 189 191 162 25 47 122 42 106 179 19 10 87 132 79 64 26 131 121 36 167 207 23 194 34 183 171 90 50 147 21 114 61 89 1 35 130 43 164 14 41 139 138 136 24 65 17 81 62 84 74 103 20 168 55 202 176 129 123 128 98 170 109 199 76 198 8 135 6 75 58 88 134 4 93 39 53 77 37 67 83 180 7 163 38 126 117 52 127 54 169 85 71 45 124 69 59 193 27 94 95 44 112 68 160 9 100 178 5 113 105 73 175 15 154 152 97 120 119 116 91 173 140 150 82 143 66 133 182 118 57 80 18 137 16 197 146 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.57 10 0.14 11 0.15 12 -0.15 13 -0.15 15 -0.3 16 0.1 17 0.14 18 0.3 19 0.08 2 -0.57 20 0.09 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.62 3 -0.53 30 -0.04 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.15 37 0.15 38 0.15 39 0.4 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.45 6 -0.57 7 -0.73 8 -0.54 9 -0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 4 6 10 cation 5 4 6 10 15 19 rings 6 16 20 24 25 26 27 rings 6 21 31 32 33 34 35 rings 6 4 9 10 11 12 13 rings 6 8 14 22 23 29 30 rings 35 0 0 0 0 0 0 0 1 76