5280805 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 41 42 42 17 25 22 26 22 27 18 59 19 60 25 29 20 61 21 62 23 63 24 64 30 34 31 35 70 40 71 41 72 43 73 18 26 44 19 45 20 46 25 47 22 23 48 49 24 50 27 51 52 53 54 28 55 56 57 58 30 31 33 32 34 35 37 38 36 39 40 65 41 66 42 67 40 68 43 43 69 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 17 1 18 26 44 1 1 18 4 19 17 45 2 1 19 5 18 20 46 1 1 20 7 25 19 47 2 1 21 8 22 23 48 1 1 22 2 21 3 49 2 1 23 9 21 24 50 1 1 24 10 27 23 51 2 1 25 1 6 20 52 1 1 27 3 28 24 55 2 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 0.9151 0.8004 -1.3404 3.0158 4.8927 1.1682 3.6097 -0.0283 0.3419 -1.8002 -1.4889 -1.1239 -3.6961 -6.1692 3.2656 3.9451 1.216 2.7199 3.5131 3.0507 0.5277 0.0765 0.0508 -1.4533 1.5279 0.4085 -1.8123 -3.3207 -0.0704 -0.2634 -1.2373 -2.5374 0.8392 -2.5948 -3.698 -3.8155 1.5428 1.1798 -4.9178 -4.9767 2.5867 2.2234 2.927 0.881 3.046 3.4402 3.4206 1.6173 0.2912 0.5944 -2.0034 1.1907 -0.654 0.5692 -1.3741 -3.5426 -3.7724 -3.8095 2.7336 5.1515 3.2966 -0.9806 -0.0954 -2.7697 -3.8634 1.2956 0.6405 -5.8271 2.4837 -4.6008 -6.8651 4.1417 4.1001 -0.1224 2.5595 3.5102 2.1502 0.1836 -2.3514 -2.4618 5.4197 3.6182 1.8138 -1.5897 -2.2225 -1.859 -0.8904 0.3677 -2.0203 0.9028 1.187 -0.091 -1.2336 4.1316 3.7131 3.1278 2.8807 -1.3673 2.138 2.5152 2.4023 -2.0952 -1.8822 -2.0358 -1.7386 -1.9149 -1.5299 -1.6637 -1.2441 -0.7476 -3.1132 -1.3783 -1.1688 -0.7787 -3.1442 -1.9769 0.583 1.607 -0.3805 -1.0834 4.2301 4.5308 2.1876 3.7701 -1.7127 1.8703 2.9467 1.5428 2.1284 1.6575 3.3663 1.7856 0.9212 -2.6111 5.3889 4.4815 1.7715 -1.0785 0.1811 -4.0311 -1.3175 -4.0809 -1.7621 -0.8754 0.1495 -1.1327 1.7544 1.0179 0.6376 3.7129 2.7303 1.1129 2.5396 -1.0632 -3.1519 -2.6027 -1.3258 2.683 2.9805 -0.9552 -3.2321 -4.4801 2.7027 2.705 2.9787 2.0745 -0.794 0.6041 -1.8451 -1.7234 2.0821 2.3165 -0.2765 -0.0726 0.5659 -0.7485 1.4789 0.8583 -1.726 -0.5178 1.6325 -1.1299 -2.0237 -2.3539 1.0179 -0.3604 -2.9485 -3.2789 -3.5761 3.6984 1.7459 4.0342 1.0531 -0.8482 1.3033 -1.737 -2.0542 3.0677 2.3174 3.0383 -0.018 0.9648 -0.7298 -0.2526 4.5691 3.3091 3.448 -0.8707 -3.2491 -2.6522 -2.2033 -1.5208 -2.1326 1.6114 -3.7643 3.3238 -0.2759 -3.5888 -4.8413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050942500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.1966 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137.204 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16618722691837029128 11578080 2 17702109058163013238 11763715 3 18261095383836030923 12128747 34 17830706804582719010 12156800 1 18264493892630091420 12539773 59 16541837734788209111 14114207 22 16917072187542919862 15276724 80 18195220408896355960 16114785 44 17475453695688661424 18603816 31 14404615602411670896 20764821 26 18041559114480362497 25223398 141 17178842541083293593 25265897 201 16407044163570150168 3493558 16 16975116350754414899 35225 105 17325147011154151441 469060 322 17471915372670447110 46939830 39 16734080423712847612 57527358 35 16309142101817992987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 791.01 7.43 5.65 4.99 6.28 5.02 0.53 -4.78 -2.04 -1.61 4.22 -5.55 -0.17 4.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1727.285 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 131 304 489 214 100 361 262 187 266 175 227 155 104 438 41 480 336 281 477 416 321 305 347 241 149 211 389 82 464 393 111 470 206 362 424 326 327 340 418 348 456 222 465 335 441 398 7 3 351 487 112 368 48 146 466 283 315 383 447 385 433 314 115 188 400 274 95 33 437 479 26 404 473 427 14 145 271 237 449 178 332 346 275 350 379 43 325 371 282 425 380 245 455 192 109 414 320 323 4 312 343 162 290 277 317 15 483 413 128 364 226 247 298 419 74 334 458 460 260 401 47 486 161 342 1 110 378 344 318 355 461 357 204 93 57 265 235 101 299 432 5 469 388 123 140 148 242 345 215 257 278 203 122 478 205 89 157 373 150 309 164 273 359 94 221 249 297 370 440 207 97 73 243 375 55 189 269 251 68 78 67 303 300 444 294 99 360 382 285 61 253 92 165 296 258 431 45 229 21 386 44 256 369 154 468 208 34 224 352 196 459 174 202 267 139 384 381 201 20 390 87 142 126 216 231 445 270 163 58 454 80 363 410 46 301 66 197 472 319 27 436 374 50 324 366 293 276 17 12 184 485 435 415 81 76 474 307 177 354 28 107 261 212 302 286 181 287 353 63 18 244 53 367 135 125 84 411 102 488 288 417 42 313 339 228 259 166 402 171 219 333 36 170 119 108 268 51 137 239 182 218 356 310 186 79 316 341 233 209 467 72 403 236 106 405 331 6 116 391 113 422 217 35 8 91 387 156 279 311 117 255 133 322 59 289 194 172 392 428 118 56 330 225 32 114 70 358 144 250 52 130 134 105 49 179 439 37 490 85 29 263 434 38 280 210 248 120 158 62 193 190 442 396 13 183 9 11 160 471 394 406 349 138 124 448 408 450 429 129 232 191 291 463 103 90 199 264 121 284 475 407 83 64 292 54 69 141 399 65 136 31 98 86 40 75 397 238 19 39 223 77 143 338 337 240 443 484 376 127 423 10 453 426 96 395 272 430 24 412 230 482 168 88 246 481 409 195 220 132 198 377 185 372 176 452 153 22 252 254 147 173 200 152 462 328 30 308 476 23 25 16 295 169 446 234 159 213 421 71 306 451 420 151 60 180 329 457 365 167 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 57 1 -0.56 10 -0.68 11 -0.16 12 -0.57 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 29 0.09 3 -0.56 30 0.05 31 0.47 32 0.09 33 0.03 34 0.08 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 0.08 42 -0.15 43 0.08 5 -0.68 59 0.4 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.45 71 0.45 72 0.45 73 0.45 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 27 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 25 rings 6 11 29 30 31 32 34 rings 6 3 21 22 23 24 27 rings 6 32 34 35 36 39 40 rings 6 33 37 38 41 42 43 rings 43 10 10 0 0 0 0 0 1 162