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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 4.2965 6.7881 1.6834 -4.2829 1.2389 0.1959 -0.2409 -4.6642 -5.4682 -5.4965 -6.3267 -6.7264 -3.4488 -0.094 -2.5915 -1.039 -1.4483 -0.0538 -2.9552 -0.6687 1.726 -2.1755 2.0201 -1.0323 0.1681 -0.1063 2.4491 3.3688 0.3539 -0.2048 0.2522 -0.0222 4.4617 3.5527 5.7384 4.8296 5.9225 -3.7662 -5.2276 -6.0766 -5.1757 -5.8059 -4.8805 -5.7694 -7.2256 -7.4247 -7.25 -2.7863 -4.0599 -0.4866 -0.5877 -1.9163 -3.843 0.2203 2.4011 0.8857 0.3565 -2.4588 -0.426 1.7501 3.2309 2.9092 0.5667 -0.4175 0.3895 -0.0952 2.7098 4.973 6.9167 -0.9753 0.1262 -0.0153 0.6411 0.5703 -2.3462 -2.1369 -0.7613 1.4955 -1.2951 1.0354 -0.4286 1.1221 0.0086 2.2884 0.7334 2.099 -1.4933 3.573 3.1941 1.2105 4.6682 0.504 4.4788 -3.6256 -3.4684 0.2237 1.0915 -4.8689 -4.6084 -5.9929 -5.8671 0.3126 2.4307 0.8729 2.991 2.2121 -1.3855 -0.8702 1.4969 2.5323 -2.3257 -1.3221 1.1725 1.6585 -0.5372 -0.7658 0.3302 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18268699692579317674 102385 1 17906734705064529041 1100329 8 18050292758498666849 11135926 11 18409445848490086549 11991303 11 18116719701655916806 12758862 11 18129103489173542368 12788726 201 18265044924455520018 13911987 19 18335980956603931125 14790565 3 18409449206246910061 15131766 46 15360256189295538100 15200665 1 18266180706876285186 15297060 5 18343029899584114449 15444296 8 17477495664638243750 15705408 1 17903933157826152198 18681886 176 18335134353740433233 19319366 153 18412257320659206223 20028762 73 18340204090223485950 20775438 99 17553458668280301389 21033650 10 17629516084052572876 23559900 14 17471295054997660609 283562 15 18341618096626754025 3178227 256 18264784332047438059 3383291 50 18410573994501002338 6371009 1 18408602548435541736 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 721.1 12.33 7.93 1.49 1.27 11.76 0.47 -9.26 -4.56 1.04 0.73 -0.19 0.27 -1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1567.035 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 394.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 245 356 349 256 249 132 378 147 176 24 368 255 185 130 117 238 73 109 399 318 373 251 195 227 384 128 308 217 369 158 339 40 274 161 237 366 205 129 201 70 84 268 353 321 302 357 151 257 29 135 46 221 85 131 265 192 197 186 392 75 319 211 367 285 30 334 322 332 262 112 391 48 229 341 360 364 122 218 156 207 314 383 295 213 252 190 343 180 225 174 359 290 8 330 189 126 242 182 283 139 95 247 50 214 45 165 118 272 59 376 351 5 49 155 259 301 223 404 97 239 313 143 125 16 123 329 396 266 44 101 222 280 327 230 67 363 258 273 110 215 60 202 389 47 224 167 83 345 27 166 370 210 312 113 324 382 346 171 179 243 68 355 377 365 63 34 194 244 121 164 333 136 342 374 208 289 340 142 198 6 344 347 38 172 148 246 134 381 385 292 87 146 14 13 162 397 153 299 91 271 71 187 250 253 328 19 28 401 183 216 338 203 323 267 281 111 93 127 337 119 361 25 159 188 362 175 154 78 264 405 212 380 124 17 300 12 114 219 204 335 261 178 107 170 26 66 157 102 298 52 379 240 234 402 150 305 104 393 386 196 103 233 269 316 137 236 36 106 89 99 80 352 309 31 303 394 69 403 141 220 82 15 354 395 297 209 72 149 278 287 96 200 116 32 168 263 400 371 336 64 241 388 120 56 90 98 372 350 307 35 191 206 320 81 10 54 317 325 177 76 88 315 326 23 291 61 331 18 231 310 306 270 169 22 133 260 184 57 311 228 138 33 284 11 181 144 86 358 387 100 254 173 105 51 21 193 65 199 62 232 43 304 288 9 55 115 4 108 348 293 2 20 163 77 235 390 3 7 94 58 296 92 248 294 39 282 160 226 279 37 53 41 152 79 42 398 286 74 375 275 140 277 276 145 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.19 13 0.41 14 0.48 15 -0.14 16 0.14 17 -0.14 18 0.01 19 -0.15 2 -0.19 20 -0.15 21 0.3 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.23 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.81 5 -0.66 53 0.15 54 0.15 57 0.27 58 0.15 59 0.15 6 0.03 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 0.27 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 9 1 3 acceptor 1 4 cation 1 6 donor 3 6 7 18 cation 5 6 7 18 25 26 rings 6 15 17 19 20 22 24 rings 6 25 26 29 30 31 32 rings 6 28 33 34 35 36 37 rings 6 4 8 9 10 11 12 rings 37 1 0 1 0 0 0 0 1 1