18752966 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 17 17 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 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 28 29 29 30 30 30 31 31 32 32 33 33 33 35 35 35 36 36 36 37 38 38 38 39 39 40 40 40 41 41 42 42 43 20 21 12 28 38 27 34 40 12 13 16 27 30 33 37 42 11 12 14 15 13 17 18 19 20 44 45 46 22 47 48 21 49 23 50 24 51 25 23 28 29 52 26 27 26 53 54 31 32 55 35 56 57 34 58 34 59 36 60 61 37 62 63 64 65 66 39 67 68 69 41 70 71 72 73 43 74 43 75 76 1 1 2 1 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 10 11 12 14 15 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 0.2787 -0.4709 1.8554 6.0332 -4.1142 8.1366 2.468 -5.0996 -6.7479 0.42 0.701 1.6566 1.9094 -0.8293 0.382 3.7202 -0.0494 2.4026 -1.8617 -0.977 0.4338 4.9001 1.6498 -3.0419 -2.1572 -3.1896 -4.1185 6.0025 4.8852 -5.064 7.0897 5.9724 -6.2164 7.0747 -5.8157 -5.8761 -5.7614 7.1989 -4.7291 8.0564 -4.7077 -6.6941 -5.7054 1.3386 -0.3804 0.2706 3.7408 3.7524 -0.9883 3.3382 -1.8254 2.0203 -2.2874 -4.1006 4.0504 -5.491 -4.0272 7.977 5.8966 -6.4539 -7.101 -5.4496 -6.8694 -5.0064 -5.6419 -6.7193 7.3227 8.0924 7.0518 -3.9536 7.2349 8.0022 8.9848 -3.9143 -7.4947 -5.7084 -0.3346 -3.9449 2.4601 -1.52 4.0944 0.679 0.2063 2.2168 -2.0423 0.9341 -0.5336 1.3431 -0.9017 1.1364 1.7531 0.1544 -1.4587 -2.1922 1.8853 0.5971 -2.7655 0.2836 -3.1289 2.0952 0.8068 1.5558 2.8761 -0.5608 1.2604 0.7749 -0.4287 1.3927 2.9271 0.5482 -0.0117 3.4063 -1.5038 -2.339 -2.2352 1.7002 -3.6079 -3.3794 -4.1988 1.6514 1.4118 2.8295 -0.7615 0.9925 -1.1691 -2.4891 2.3263 -4.1482 0.3946 1.7202 1.9435 0.5711 0.4289 -1.051 2.1742 3.7969 2.2816 0.2208 0.2971 4.0718 2.5669 3.955 -2.9367 -1.7528 -3.0443 -1.7647 1.5163 2.6969 1.6615 -4.2158 -3.791 -5.2668 2.6428 -2.1044 1.1472 1.717 0.4157 -1.9507 0.8198 -0.5684 -0.702 -0.1634 -0.4251 0.6894 0.1696 0.634 -1.4504 1.5371 -1.1342 0.0798 0.0695 1.9118 -1.234 0.6178 -0.6317 0.7829 2.6253 2.0608 0.1947 0.7498 -0.3779 -0.803 -0.1139 -1.2416 -1.1755 -1.1096 0.2679 -2.5716 0.0492 1.7804 0.6141 -2.9439 0.3935 -0.8946 -0.3741 -1.9823 -2.1613 -1.2694 2.1372 2.2445 -1.5959 0.5388 -0.9198 -0.7131 3.6227 2.6304 -0.4977 -1.7932 -0.8585 -0.0663 -1.9899 -0.5527 -1.1873 1.2722 0.2726 -2.5593 -3.2342 -3.0024 0.8708 2.0207 2.605 1.2088 -3.6446 -2.4929 -3.523 0.8178 -1.5002 -0.5595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E25C600000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.2627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18200324319769933187 11135926 11 18131070377624813737 11828042 200 17974580387773802862 11991303 11 18413670227402666542 12106331 60 17346604057863872201 13560911 43 18337111267653436523 13631057 29 18272652376846588467 13782708 43 18060699515564088488 13911987 19 18342748373363746860 14068700 675 18200315545087846753 14856354 85 18413109476799262501 15328829 1 18043539511004960894 21781051 124 17989492927027055294 23576562 1 18336554923291320436 25223398 141 18411696621162886213 4403749 210 18271225205889159857 484989 97 18201442535964069528 49967989 163 18116165526194509186 563151 97 17821727213319104275 57527293 21 17969221136128609720 6086070 43 18411703188490337032 9896288 288 17345773896883958369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.24 21.11 4.89 2.29 19.16 2.44 0 0.64 8.35 -9.97 2.03 1.68 -0.69 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1839.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 470.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 5 288 4 304 298 87 110 397 301 66 296 181 308 346 179 413 165 263 42 299 372 71 230 404 15 274 84 292 81 31 411 144 198 101 295 265 321 169 52 223 405 64 216 370 388 329 183 196 391 294 26 204 80 306 264 328 111 30 394 273 318 93 323 398 108 193 75 156 255 374 349 261 258 414 406 303 380 334 351 291 143 213 252 177 7 383 330 395 277 392 271 167 340 34 149 243 192 129 27 251 341 237 254 239 232 247 279 128 83 109 13 272 189 226 138 145 412 88 91 342 207 187 100 352 168 69 62 307 322 384 133 338 113 262 102 387 343 281 319 131 371 172 227 311 364 44 345 106 293 92 37 54 297 246 313 233 268 332 289 362 147 74 353 286 376 231 174 153 359 186 20 94 55 98 53 242 339 355 267 17 148 360 393 369 176 276 357 400 225 389 195 8 76 408 95 222 124 409 150 21 337 379 365 191 152 354 214 220 312 336 85 320 348 139 344 210 290 79 368 305 3 317 47 248 366 140 375 1 166 6 89 70 32 173 25 104 132 209 115 159 56 381 217 120 417 285 175 259 419 119 190 50 2 28 260 163 116 347 188 211 249 269 416 284 121 49 238 48 33 280 112 314 415 407 63 170 122 137 250 316 327 117 154 373 24 158 310 201 335 184 45 378 396 58 302 29 315 215 136 402 141 182 253 90 105 300 324 202 385 418 125 228 43 73 236 257 46 399 36 142 185 96 234 65 333 197 221 377 403 178 203 199 218 206 224 164 208 241 14 331 361 57 266 40 151 245 134 130 9 212 235 287 162 18 99 68 171 157 135 356 126 161 97 350 386 59 72 118 22 77 275 61 363 180 78 401 82 155 326 16 205 127 67 60 107 146 367 11 12 282 219 229 410 244 41 390 35 86 256 309 270 123 114 382 283 325 103 194 19 200 358 38 51 39 160 278 10 23 240 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 54 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.14 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.54 28 0.08 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.15 33 0.3 34 0.08 35 0.14 37 0.17 38 0.28 39 -0.15 4 -0.36 40 0.28 41 -0.15 42 0.16 43 -0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.36 7 -0.48 70 0.15 74 0.15 75 0.15 76 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.4 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 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 21 23 rings 6 14 19 20 24 25 26 rings 6 22 28 29 31 32 34 rings 6 9 37 39 41 42 43 rings 43 1 0 1 0 0 0 0 1 2