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81 18186522111772529246 312423 11 18262815054401930397 314173 41 18335422387005045586 314173 85 18413112744667870666 335352 9 18409729543970099093 3421961 26 18340767156077869912 4214541 1 18410855430274582233 4325135 7 18260551139287044972 4416823 128 18410292523080884316 5104073 3 18341619269357918193 559249 180 18262231110700983955 59755656 215 18264766571956722863 8863177 126 17679037121410194363 9709674 26 18118123808412066915 9981440 41 17184183384566598129 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.88 11.94 2.9 0.79 4.45 1.44 -0.02 -8.45 0.51 -1.06 -0.28 0.58 -0.18 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 788.05 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 3 145 137 111 73 81 208 91 250 25 260 64 254 98 39 236 47 199 194 9 195 38 87 189 191 258 235 113 205 69 32 140 65 44 52 60 45 72 240 261 255 119 24 128 27 224 18 130 107 218 249 217 122 67 62 102 83 211 2 133 82 174 42 141 54 252 251 31 103 6 20 163 21 37 58 114 19 129 132 233 269 167 50 206 5 241 77 202 75 12 171 143 56 51 138 136 183 247 70 23 239 156 213 131 89 200 246 30 201 57 142 66 166 265 207 170 214 262 180 209 96 270 225 266 11 127 80 172 123 61 16 117 203 187 118 257 22 108 181 134 95 88 154 125 10 157 268 7 256 237 244 13 121 267 106 197 210 147 223 264 34 165 46 84 124 120 49 126 36 227 245 85 182 179 146 135 160 151 144 186 242 71 204 74 216 110 253 15 53 90 76 234 196 92 271 169 226 105 43 238 175 112 161 104 162 232 33 148 177 192 184 153 222 139 176 158 109 8 115 164 173 152 228 55 193 243 93 178 17 159 185 41 168 190 29 198 149 155 78 79 26 86 220 150 1 229 99 230 59 48 215 28 94 263 212 231 4 188 40 35 14 259 219 221 63 100 101 97 116 68 248 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.08 10 -0.14 11 0.05 12 0.44 13 0.57 14 0.24 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 -0.11 2 -0.08 3 -0.57 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.42 8 0.18 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 acceptor 5 1 4 10 11 12 rings 5 2 16 17 18 19 rings 6 6 7 8 9 10 11 rings 19 0 0 0 0 0 0 0 1 1