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18333727984047818290 12422481 6 18259983808097820799 12788726 201 17917440851357834728 13560911 43 18334292046598008088 13782708 43 18186798106677074483 15001296 14 18338506530290656800 150020 26 18264754507230005806 15183329 4 17560807692727208685 15274700 259 17898266357503410213 15328829 1 16988261137704654981 15406563 42 16661498470318780786 161222 619 18341341062735988959 18608769 82 17967814998237946442 19319366 153 18189049970820122450 20764821 26 18127953381986831542 20775530 9 18340757174969655804 208703 8 18339360739451954698 22223350 30 17915446414647949507 3680242 22 18272368697950294205 4435113 14 18041010565652447291 46194498 28 17676200304096008228 463206 1 18123739010163655976 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 731.76 15.84 5.56 2.09 17.64 1.35 0.14 4.71 4.25 -5.78 -0.14 0.15 0.65 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1525.734 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 416 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 313 88 353 79 114 444 271 70 350 219 176 40 392 430 137 7 391 339 424 218 18 316 255 379 35 33 438 113 380 186 231 161 155 296 65 260 413 103 418 166 150 76 120 399 443 62 381 181 321 39 395 237 91 212 407 213 92 246 250 82 442 22 71 422 17 60 319 152 434 171 139 57 377 371 245 46 242 315 264 305 312 302 389 376 365 93 432 3 208 290 273 43 45 356 32 337 78 147 285 226 216 12 112 437 173 61 72 354 160 140 50 23 266 125 81 366 165 329 292 401 384 228 191 235 268 190 56 325 158 115 222 262 275 327 259 311 201 247 64 11 148 123 146 267 8 404 100 135 132 126 94 182 425 183 370 205 427 121 423 284 52 254 382 5 394 187 97 357 225 405 119 282 243 303 83 293 198 108 95 192 277 47 331 345 203 272 239 179 373 13 378 85 223 224 261 202 170 429 232 20 37 80 188 263 372 55 328 105 323 291 104 131 387 304 390 334 280 230 241 9 299 326 398 209 349 25 375 244 169 68 15 286 196 86 368 14 362 10 402 96 320 51 63 197 238 167 336 24 348 360 69 34 157 428 306 41 330 172 288 178 281 385 276 294 74 367 441 256 180 36 420 127 149 154 184 234 145 144 335 383 283 403 195 248 210 431 233 236 90 352 98 159 130 343 278 101 128 194 440 77 75 374 89 199 58 361 258 6 133 162 322 338 54 66 38 435 87 48 84 408 400 363 251 214 253 410 122 4 351 249 175 240 295 341 217 309 220 412 419 342 200 141 386 265 143 153 397 99 110 156 298 287 257 333 215 415 347 185 151 279 28 301 436 111 269 42 426 2 207 439 324 189 109 300 164 274 124 411 369 211 49 344 107 30 393 26 396 227 332 310 138 168 317 414 388 163 53 270 433 174 136 117 346 21 406 340 67 314 16 204 102 417 142 134 229 358 289 359 307 421 177 19 44 29 409 129 31 27 59 118 116 308 416 106 318 355 193 364 297 252 221 206 73 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 1.51 10 -0.55 11 -0.77 12 -0.7 13 -0.57 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 -0.57 19 -0.57 2 1.51 20 -0.47 21 -0.47 22 -0.49 23 -0.49 24 0.28 25 0.28 26 0.28 27 0.58 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.58 32 0.28 33 0.28 34 0.69 35 -0.04 36 0.69 37 -0.04 38 -0.14 39 -0.14 4 -0.56 40 0.62 41 0.62 5 -0.55 54 0.4 55 0.4 56 0.4 57 0.15 58 0.15 59 0.37 6 -0.68 60 0.15 61 0.5 62 0.37 63 0.15 64 0.5 65 0.5 7 -0.55 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 24 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 22 donor 1 23 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 2 15 16 17 anion 5 3 24 25 26 27 rings 5 4 28 29 30 31 rings 6 20 22 34 35 38 40 rings 6 21 23 36 37 39 41 rings 41 8 8 0 0 0 0 0 1 9