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1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 14 16 17 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 70 71 72 73 74 75 76 77 78 79 1.3439 2.0455 2.385 5.0011 -3.6489 9.0079 -6.8051 -8.928 3.5486 -4.0552 -8.1315 1.5201 2.169 2.5128 3.3499 0.1714 1.446 4.6783 1.7484 4.1409 -0.9315 0.002 2.5346 5.8248 3.721 -2.2052 -1.2718 -2.3754 5.9305 -3.356 6.7779 7.002 -5.2066 7.8495 -3.6729 7.9615 -6.4939 -2.6742 -6.981 -7.1989 5.2382 -8.3909 -8.8407 -8.6303 9.9531 -8.0658 1.0651 0.8757 2.4565 4.9901 4.3418 0.8303 5.0428 -0.8778 4.3252 -1.4213 -3.3637 6.7263 7.0901 -5.2287 -5.0819 8.5613 -4.5627 -3.2439 -1.7574 -3.0994 -2.3986 -6.4781 -6.8464 5.983 5.5808 4.3012 -8.959 -9.7583 -9.7257 -8.3154 10.7158 9.4925 10.4656 -0.0333 5.5346 -1.9827 -3.046 -1.3702 -1.2486 -2.7258 -3.0335 -0.1302 0.9247 -0.747 0.3134 1.5755 -0.7817 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0.2451 1.6381 0.8036 0.2743 0.53 -0.3359 -1.1938 -2.8532 -2.4218 -1.1436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B18D4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 171.3702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.044 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 18410295783600015080 11443803 9 14201405992883775720 11456790 92 16845856797852850715 11621639 179 18116699725784291253 11672396 43 17775010076387557041 11828042 200 18411705353359212292 12013929 2 18340482276294776821 12144600 37 18338233869130364563 12166972 35 17775273963679309048 13383665 225 17387985410631173717 13383668 254 7781220086290130418 13811026 1 18410570703944169442 13947947 19 15574719114568690659 14294032 229 16226314959707322767 14747282 305 15409787869160618358 150020 25 18334286579399760103 15064986 266 18131074805488384313 15198563 99 18267879290029994204 15439362 3 18197489843698337560 15461852 350 18041000644056336055 18608769 82 18040713650262681079 20105231 36 18343301461639759999 21792965 169 17846504759142989905 23569943 247 17683233673198170722 23576562 1 18339920541109926548 249057 3 18271800228858331165 4098825 35 18411975871647042449 4516262 110 12396299275147109738 484989 97 18335138717838299113 5028188 123 17967251993088143623 57527295 17 18041841697389499720 5776283 40 18333732420643396642 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 900.24 29.53 4.38 1.99 24.03 3.49 -0.24 -19.82 10.6 -2.37 -1.28 -0.86 -0.13 4.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1952.39 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 497.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 207 240 47 349 443 43 229 156 420 458 323 263 383 254 28 151 435 116 126 209 283 457 33 181 372 197 290 317 199 414 80 342 413 86 407 203 389 214 260 51 189 226 105 142 451 369 163 442 212 170 322 243 124 272 327 141 159 154 431 453 210 264 428 275 21 402 230 356 325 144 460 343 208 378 138 401 215 456 195 106 96 269 447 150 198 262 75 461 463 265 346 121 186 441 301 233 244 439 136 268 329 319 438 57 140 339 359 99 433 345 371 370 68 306 97 16 429 462 117 22 288 377 417 161 277 82 279 357 281 72 455 305 164 172 282 95 334 316 59 393 119 123 430 205 77 313 32 62 392 146 250 467 196 336 321 194 42 34 362 255 122 55 132 390 109 386 361 169 15 206 314 60 180 139 24 245 309 307 408 133 379 341 351 468 318 130 200 173 304 8 248 11 152 338 79 333 256 445 384 335 223 128 452 65 224 213 179 350 88 400 398 311 78 242 157 174 231 90 234 449 58 252 446 465 410 365 412 176 92 251 175 101 63 114 112 436 278 299 18 110 70 296 46 426 25 348 337 73 19 54 271 120 91 382 312 261 115 193 153 440 103 134 286 17 147 444 367 155 347 320 284 298 399 450 31 423 145 38 35 184 403 437 406 364 315 422 228 432 129 71 166 419 76 464 20 421 83 104 257 424 266 363 285 297 40 227 466 50 237 64 137 118 324 380 67 39 274 225 373 287 221 394 56 13 191 188 259 102 381 328 448 81 48 222 94 427 270 247 276 45 454 9 135 177 360 165 366 158 246 332 10 238 353 202 236 387 27 310 171 416 149 289 220 330 5 397 300 216 235 162 178 409 201 391 434 23 258 280 7 111 204 293 396 352 302 388 167 26 14 326 253 232 218 418 190 185 295 61 36 395 12 340 182 108 41 241 405 30 69 143 425 37 415 273 375 404 160 148 6 84 93 303 385 368 411 459 239 29 211 344 308 183 113 89 187 49 217 52 44 374 267 291 53 85 358 4 98 355 127 74 168 331 219 100 2 249 292 87 192 107 376 125 354 294 131 66 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 57 1 -0.18 10 -0.66 11 -0.21 12 0.35 13 -0.14 14 0.57 15 0.12 16 -0.14 18 0.44 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 -0.14 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.54 31 -0.15 32 -0.15 33 0.44 34 -0.15 35 0.3 36 0.08 37 -0.14 39 0.21 4 -0.36 40 -0.15 41 0.28 42 -0.15 43 0.21 44 0.38 45 0.28 46 0.91 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 62 0.15 68 0.15 69 0.15 7 -0.9 73 0.15 74 0.15 8 -0.9 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 46 anion 5 9 12 13 14 15 rings 6 11 37 39 40 42 43 rings 6 13 15 19 20 23 25 rings 6 16 21 22 26 27 28 rings 6 24 29 31 32 34 36 rings 46 1 0 1 0 0 0 0 1 1