6434488 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1 1 2 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 2 3 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 8 21 3 1 5 3 4 9 22 3 1 13 1 14 15 36 3 1 14 13 16 17 40 18 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 0.8548 0.1117 -2.6011 -2.0024 -1.398 -2.4495 -3.8844 -2.679 -0.0697 -3.6349 -4.1795 -4.237 2.1655 3.0809 2.1251 2.7567 4.1525 5.1221 2.0967 4.6695 -1.4501 -1.5436 -3.3142 -2.3885 -1.5606 -4.7356 -3.9401 -4.0129 -2.356 -4.0096 -5.2569 -3.7171 -5.3165 -4.0655 -3.8102 2.5308 3.221 1.6774 3.0703 4.3551 6.1 5.2798 2.0706 5.4051 4.5648 3.7074 0.3692 2.4811 1.1807 -0.1375 0.6587 2.3149 1.2119 -1.3825 1.2847 -2.0145 -1.5095 -3.3041 0.8826 -0.2551 1.908 -0.9568 -0.6509 -1.7501 2.7492 -3.08 -0.1808 0.3165 2.3631 3.2686 2.2261 1.0614 0.4514 2.1839 -1.8546 -2.2478 -1.3334 -0.5714 -3.1882 -4.1008 -3.631 1.329 -1.9406 -1.1275 -0.3469 -0.1317 -1.4847 -1.8411 3.4951 -3.8589 -3.0207 -3.3952 0.4505 1.0305 0.3592 -0.035 1.0771 -0.5979 1.1208 0.2967 0.8553 -0.4108 -1.7169 0.0738 0.2117 -0.1913 -0.8408 -1.4895 0.5256 0.1985 -1.6972 0.7795 -0.9697 2.0978 -1.2694 -0.0626 -1.2322 0.4478 1.9073 1.6101 1.2236 -2.5074 -1.6329 -2.0374 0.2155 -0.6574 1.0278 1.1461 -1.5912 -1.5699 -2.3428 1.4613 0.618 -0.8813 -2.4567 0.5545 1.8683 0.3627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00622EB800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.6974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18269001886795470438 10062212 137 18341895173350750995 12553582 1 17701830010101047599 13140716 1 18272374161090763665 13899415 180 17676482831260097708 14115302 16 18271254832695328505 14178342 30 17560537113401357587 15099037 8 18409732893153013641 15342168 16 7853036960543815667 15342816 4 17628642156827625805 15842332 3 18268172961542355928 17492 89 18408886273716665722 18186145 218 16443348718848373977 19141452 34 18267305335209011672 20281475 54 18268435801109026249 20600515 1 17632021836391648480 20626108 58 18408598163331422322 21069387 34 18259987084894025634 21452121 199 18412823620776775912 21501502 16 18339654446110577641 23402539 116 18335699382948207426 23557571 272 17560814203190182646 23558518 356 18335991964340846779 23559900 14 18339066177113729193 23598291 2 18260835903364951708 23622692 118 18411979199740515606 312423 11 18336274542849884631 312425 83 17604417630650147991 44062 13 18337393738371073319 463206 1 18187931612517850938 5104073 3 18131348609637654546 53777708 50 18337402633180005361 559249 180 18267861692672548163 633830 44 16877667863440195009 81228 2 16198211364432588216 88748 71 18409171038569669027 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 10.19 3.69 1.36 4.01 1.1 0.43 9.39 0.27 -0.36 0.38 -0.2 -0.33 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 796.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 460 104 164 111 465 229 486 211 146 30 160 403 141 190 157 177 286 13 279 81 248 299 409 226 212 394 408 419 377 185 162 184 478 319 224 20 72 225 272 344 170 370 469 42 313 23 85 239 71 108 404 351 271 138 301 15 414 322 315 28 74 477 2 338 73 265 407 197 340 195 189 476 48 332 447 179 159 388 353 356 350 54 482 16 256 484 5 314 246 393 273 63 59 222 433 107 105 245 445 88 317 158 316 57 207 67 427 306 361 367 174 243 295 198 398 467 101 288 39 401 65 46 307 330 441 100 127 442 50 145 125 456 119 416 312 51 371 410 96 135 483 352 77 337 364 260 228 458 305 252 395 43 37 44 292 321 214 335 434 457 249 274 294 326 452 474 435 400 374 191 22 310 399 129 325 220 83 99 264 192 188 464 8 199 175 366 241 144 348 276 116 52 21 392 161 291 415 182 12 137 131 369 201 281 216 250 9 103 470 98 396 345 163 437 35 143 238 263 56 172 36 479 235 267 124 153 428 385 168 4 253 453 259 242 202 431 140 133 382 181 451 32 118 420 218 232 45 221 147 208 80 215 247 186 120 11 368 58 406 69 336 422 47 359 38 176 94 25 481 93 343 257 293 354 76 227 150 33 342 169 290 166 255 461 283 78 462 82 327 132 165 430 53 106 210 480 68 268 102 31 284 18 219 475 173 449 109 254 110 308 376 339 200 187 237 278 402 391 331 448 205 115 328 309 151 149 485 89 113 240 289 79 311 114 296 425 136 418 86 60 413 357 167 61 417 333 26 380 440 471 436 275 233 196 117 70 450 213 155 91 6 318 95 455 329 180 362 251 112 49 384 231 358 62 355 282 17 92 439 34 236 285 303 66 360 266 459 334 423 302 347 397 270 134 421 90 446 178 142 298 320 341 122 390 323 375 300 365 443 473 405 40 123 206 262 121 3 277 14 41 244 463 261 75 297 373 411 472 466 346 126 10 171 19 379 194 230 438 87 139 156 429 148 27 269 372 223 324 444 426 128 183 454 154 152 97 7 204 378 468 287 389 130 381 387 304 29 383 193 217 432 424 280 258 234 209 24 363 84 203 55 349 386 64 412 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.43 10 -0.28 11 0.14 12 0.14 13 0.62 14 -0.28 15 -0.2 16 0.14 17 -0.29 18 0.14 19 -0.18 2 -0.57 21 0.1 22 0.1 29 0.15 3 -0.19 4 -0.06 40 0.15 43 0.18 5 -0.1 6 0.09 7 0.09 8 -0.19 9 0.72 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 10 11 12 hydrophobe 3 3 6 7 hydrophobe 20 3 0 3 1 1 0 0 1 1