11686065 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 80 17 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 28 30 30 31 31 31 32 32 33 33 34 34 34 36 36 37 37 37 38 39 39 40 40 40 41 41 42 42 42 43 44 44 44 45 45 21 22 13 28 40 29 35 44 45 13 14 17 29 31 34 38 42 43 12 13 15 16 14 18 19 20 21 46 47 48 23 49 50 22 51 24 52 25 53 26 24 28 30 54 27 29 27 55 56 32 33 57 36 58 59 35 60 35 61 37 62 63 38 39 64 65 66 67 41 68 69 70 71 43 72 45 73 74 75 76 77 78 79 80 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 1 1 11 12 13 15 16 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 80 1.2174 1.8372 2.2496 4.8739 -3.8046 8.8416 -8.7677 3.4029 -4.2332 -8.2843 1.3575 1.9986 2.3669 3.1899 0.0178 1.2672 4.5459 1.563 3.9767 -1.0933 -0.1353 2.3449 5.6834 3.5418 -2.3591 -1.4009 -2.5129 5.7922 -3.5185 6.6252 -5.3942 6.8553 7.6885 -3.8585 7.8035 -6.6712 -2.8767 -7.1429 -7.382 5.132 -8.5643 -8.7668 -8.9985 9.7753 -8.1833 0.6834 0.8925 2.272 4.2236 4.8619 0.637 4.8868 -1.0519 4.1426 -1.5376 -3.4947 6.5713 -5.2693 -5.4331 6.9457 8.3916 -4.7496 -3.4104 -2.5904 -3.323 -1.9635 -6.6334 -7.0416 5.8794 5.4812 4.2024 -9.1368 -8.4726 -9.8656 -9.908 10.2971 9.3015 10.5325 -8.3249 -7.0883 0.0375 5.5331 -1.9975 -3.0427 -1.4957 -1.271 -3.9573 -0.1033 0.8 -0.8883 0.2779 1.5646 -0.7891 1.2812 0.0448 0.2153 -0.7443 2.8724 2.2826 -0.0509 -0.0767 3.8948 -0.8971 3.6021 -0.2683 -0.2942 -0.39 -2.0401 -0.3689 0.1215 0.7824 -2.1658 -0.0043 2.1102 -1.1481 0.5701 2.7887 -0.7096 1.6555 -4.0759 1.4402 -2.2485 0.1367 -0.1935 -2.7902 1.0355 -0.7483 0.314 -1.7189 -0.1872 3.0893 2.0814 0.0278 4.4027 -0.3909 -0.5594 1.0093 -0.0296 1.7086 -3.0563 0.8211 2.7321 2.0159 3.7657 2.9534 2.211 -1.5982 2.6731 -4.7662 -3.6741 -4.6262 2.2762 -2.8624 -2.2139 -0.0948 -0.0649 0.7328 -0.4591 -1.996 -2.766 2.8041 0.4539 0.0982 -0.1569 -1.2339 -2.1143 1.4146 0.9012 -1.1279 -0.3493 -0.2658 0.2189 0.2499 0.8896 0.3574 -1.7879 1.5075 0.072 1.4324 -0.4797 1.738 0.6146 0.5396 1.2893 0.0645 2.2822 1.4455 -0.245 -0.8076 0.4411 -2.0066 -1.1392 -0.453 -0.6005 -1.2431 -1.246 -1.5365 -1.0281 -0.7607 0.7917 -0.0588 -0.128 0.1352 -2.1684 1.1958 -2.2234 -2.1551 -2.2226 1.8884 2.3977 -0.4512 1.9817 -1.5595 1.7148 3.3562 1.8801 1.0604 -2.7342 -2.5924 -1.7562 -0.4792 -0.4777 0.3918 -1.1339 -2.5229 -1.6864 -1.3799 -0.9263 0.3886 1.7483 0.9603 0.3284 -0.9906 -0.1215 0.6766 -1.214 -2.5107 -2.9133 1.9461 1.0765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B250B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 173.5933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 18410015408061072704 11135926 11 14836400307860266997 11443803 9 14057009329746793696 11456790 92 16917352545796745459 11621639 179 18116136780262922325 11672396 43 17918280839654548305 12144600 37 18337670923540586307 12166972 35 17774712117426974784 13617811 41 18410009915530708452 13811026 1 18410008853449628378 14294032 229 16153694424369269999 14747282 305 15481566191418778150 150020 25 18334005108786672911 15064986 266 18131074809883487497 15198563 99 18267316340034361932 15439362 3 18196927993182690976 18608769 82 18040713650357652607 20105231 36 18413670201617402111 21049683 271 18408323263992379420 21792965 169 17917719027925950449 23559900 14 18340753918888209465 23569943 247 17755572746602728683 23576562 1 18339077219907196900 249057 3 18343295976854927871 4098825 35 18412257346687089137 4516262 110 12468355773894543626 5028188 123 17967533468112378991 57527295 17 18042122068353938904 5776283 40 18261112976073984938 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 885.53 29.14 4.41 1.96 28 3.14 -0.25 -20.19 11.04 -1.9 -1.25 -1.12 -0.15 3.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1914.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 491 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 299 308 147 157 360 349 158 35 293 68 31 145 85 217 241 144 276 395 441 272 28 311 406 341 269 401 202 279 317 218 323 16 440 261 338 57 403 172 193 23 94 409 425 352 365 92 280 260 411 383 156 121 129 319 364 128 362 250 295 102 201 151 70 290 126 336 127 60 325 228 215 2 437 302 34 335 243 199 291 278 321 91 388 413 419 322 265 90 210 285 423 108 404 113 117 253 424 53 310 238 107 257 355 64 236 294 363 25 268 324 296 368 359 300 303 198 232 384 21 181 192 418 407 154 122 18 426 161 148 78 432 356 347 234 283 284 219 427 240 27 188 255 186 421 417 389 20 267 301 251 101 235 371 80 402 170 52 97 405 63 13 96 225 191 109 177 420 69 66 220 56 229 75 307 281 339 380 289 46 189 370 366 47 282 357 262 382 116 263 342 331 434 208 196 375 32 438 344 436 390 245 273 115 381 443 29 316 163 305 38 139 119 152 239 394 120 433 103 55 386 87 334 93 99 340 416 175 71 247 167 408 130 292 100 174 40 179 430 333 330 214 233 337 304 81 180 398 24 230 203 50 270 306 309 200 287 150 313 19 314 44 286 353 439 79 62 206 392 277 149 95 379 435 249 242 183 326 195 4 65 428 41 387 354 442 77 393 332 111 216 12 184 207 397 173 237 169 372 84 231 213 45 166 266 258 297 429 399 22 42 155 33 61 204 414 10 168 431 178 17 410 176 73 329 48 346 125 14 114 315 320 7 254 373 164 271 264 15 171 222 43 9 327 361 211 134 39 118 197 400 318 58 159 378 246 83 385 367 162 256 223 11 72 182 343 124 8 391 89 98 312 396 185 143 298 187 112 358 51 415 132 221 133 374 248 244 146 194 227 37 26 412 106 123 348 137 82 369 377 88 140 59 212 274 142 36 350 205 131 76 54 165 376 160 351 136 209 275 153 252 110 86 190 74 422 30 226 67 138 104 345 259 3 141 328 49 105 288 135 224 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 56 1 -0.18 10 -0.21 11 0.35 12 -0.14 13 0.57 14 0.12 15 -0.14 17 0.44 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 -0.14 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.54 3 -0.57 30 -0.15 31 0.44 32 -0.15 33 -0.15 34 0.3 35 0.08 36 -0.14 38 0.21 39 -0.15 4 -0.36 40 0.28 41 -0.15 42 0.49 43 0.21 44 0.28 45 -0.07 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 60 0.15 61 0.15 67 0.15 68 0.15 7 -0.93 72 0.15 75 0.15 8 -0.48 9 -0.66 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 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 11 12 13 14 rings 6 10 36 38 39 41 43 rings 6 12 14 18 19 22 24 rings 6 15 20 21 25 26 27 rings 6 23 28 30 32 33 35 rings 45 1 0 1 0 0 0 0 1 1