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15195569030899544285 23622692 88 17917709106609168365 249057 3 15913325810490436976 3178227 256 18410296908284717970 335352 9 18342459257744912916 350125 39 18410293622576544899 4073 2 18189056550082701603 4093350 32 17274824688472604492 4325135 7 16660365883110954094 4340502 62 18343022198871327883 5104073 3 18268696376326735595 54039377 194 18267584607933700958 59755656 215 18333447634072743043 633830 44 18130491038113179132 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 608.17 17.19 1.88 1.8 20.67 0.27 -0.61 1.24 3.16 -1.14 0 0.44 -0.43 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1297.473 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 28 42 197 20 155 282 243 162 263 264 93 204 24 161 67 298 156 244 168 141 39 58 269 52 147 165 246 133 194 143 62 23 16 192 184 32 73 249 106 122 189 158 195 166 213 245 176 289 281 285 279 30 157 144 131 150 228 202 172 200 103 267 190 167 48 104 219 295 110 65 178 81 57 240 187 270 153 41 96 88 222 90 224 159 177 191 50 206 274 280 70 163 199 186 94 215 123 257 254 259 293 60 19 21 225 170 235 137 128 251 242 83 63 35 241 252 76 64 221 72 69 193 130 56 27 260 7 49 183 211 185 8 290 46 218 38 99 230 10 33 265 126 237 236 53 266 238 180 188 101 34 117 121 286 100 95 55 129 36 160 212 75 253 217 278 273 142 98 214 22 109 111 43 271 127 272 232 66 37 152 154 54 205 6 169 196 220 262 78 233 140 135 113 201 108 45 294 203 239 18 145 80 105 181 26 171 297 226 227 47 44 174 132 25 231 91 207 139 17 182 114 234 120 124 164 258 151 79 138 250 198 5 149 86 276 173 216 15 287 209 12 136 255 283 248 59 296 284 89 40 148 92 229 68 9 29 125 107 247 3 82 14 275 11 4 119 146 210 97 288 74 1 208 61 31 261 268 102 112 118 87 291 77 256 115 13 175 134 116 292 223 85 51 84 277 179 71 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 3 5 0 0 0 0 1 6