4658 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 53 8 8 7 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 15 24 18 8 9 12 10 11 14 13 17 18 17 28 10 33 34 11 35 36 37 38 39 40 13 41 42 43 44 15 16 19 20 45 23 22 21 46 21 47 48 25 26 27 49 50 51 52 30 53 31 54 29 55 29 56 57 32 58 32 59 1 1 1 2 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 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 0.838 4.6011 -4.7634 0.2743 3.1214 -3.2754 -3.8326 0.9129 1.0892 2.3067 2.4881 -1.0764 -1.9392 4.5161 5.2514 5.2306 -4.2842 -3.6564 6.6416 6.6209 7.3265 -2.6075 -5.5561 4.3946 -1.8438 -2.4095 -6.5203 -4.7979 -6.1422 -0.8519 -1.4177 -0.639 0.9876 0.3704 0.6168 1.1733 2.2233 2.7583 3.0767 2.4152 -1.5184 -1.0479 -1.547 -1.9854 4.7197 7.1979 7.1543 8.4089 -5.8797 3.794 3.8531 5.3534 -2.0116 -3.0121 -7.5614 -4.451 -6.8758 -0.2578 -1.2682 5.4951 1.2602 1.4484 -1.3433 -1.1307 -0.2744 -2.5498 -0.191 -1.7936 -0.5537 -2.2106 -0.9996 -0.6071 -1.1343 0.0624 -2.3496 -1.338 1.0548 0.0441 -2.3679 -1.1711 2.0912 -0.9316 1.8994 2.3352 2.7972 -1.9323 -3.4956 -3.2414 3.315 3.7769 4.0358 0.6568 0.1499 -2.6568 -1.0004 -1.286 0.3442 -2.4527 -3.1153 -1.8727 -0.2104 0.2416 -1.4303 -3.3059 0.9725 -3.314 -1.1854 0.0471 1.2675 2.833 2.1344 1.7881 2.6005 -1.6981 -4.5002 -4.0386 3.5019 4.3266 0.0722 0.2283 -0.5069 -0.1159 -0.0239 0.2187 -0.1048 0.5313 -1.251 1.0499 -0.7913 -0.5588 0.6316 0.0884 0.2144 0.0792 0.1653 -0.1416 0.3263 0.1909 0.3145 -0.0918 0.4012 -1.0294 -1.2204 1.0826 0.3523 -0.1443 0.0749 -1.1731 1.1297 0.0018 -0.1626 1.4158 -1.7353 -2.0064 1.8639 1.4827 -1.6853 -0.174 -1.0533 -1.3151 1.1883 1.3574 0.0017 0.424 0.1857 0.4027 0.7228 -1.6914 -0.8537 -1.5021 -2.1436 1.9647 0.5537 -0.363 0.0375 -2.0641 2.0556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000123200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.9256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18266175029541117658 10411042 1 18410292558063173411 12107183 9 17398101657016438178 12107698 1 18334012787866620130 12166972 35 17894632594977486044 14068700 675 18259985980744487454 14347332 77 18408601435890994394 14394314 77 18408889504254661747 14713325 29 18270398261433633362 14955137 171 18198341952060431897 15001296 14 18336262358751171000 15400415 2 17185594621317307472 15419008 145 18337659812660639018 15419008 47 18131344207422562392 15876981 60 18333736792745907925 15961568 22 18411987961864254780 16087824 20 18265614291976551365 17844677 252 18410299077776309258 18336668 15 18113621205364653093 18608769 82 18412539921407516762 19611394 137 18116725203656982547 21796203 349 18047787993986175219 21927370 108 18336283279309283019 22956985 138 18120654901437833893 23559900 14 18266733770400546715 25019877 29 17203331151529695646 3504750 166 18340190900685608838 392239 28 18337682935667268865 4144715 1 18051980217122200182 4197921 191 18260271833310886606 469060 322 18340782467483137561 6057620 51 18187651336469764626 6086070 43 17241308198123806054 6700243 42 17843434871307067588 9962374 69 18125439968138932255 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.82 16.68 6.21 0.99 12.11 8.67 -0.09 -18.04 1.85 -3.62 -0.1 0.02 0.42 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 264 420 367 214 179 38 141 409 472 362 13 272 395 162 176 226 412 319 464 222 240 229 400 446 339 293 120 202 465 143 389 377 246 359 87 53 317 108 132 33 457 479 76 417 198 435 228 328 396 48 407 314 52 260 452 427 282 135 49 324 103 148 93 462 285 88 325 247 98 471 466 434 330 436 257 404 122 255 360 345 381 30 86 153 156 304 177 461 402 352 133 356 278 277 166 374 37 388 35 59 290 138 85 149 29 72 394 354 266 331 251 329 454 468 294 102 283 262 235 42 333 73 380 439 23 411 128 363 114 318 399 341 67 265 236 56 415 160 219 433 184 405 351 45 390 220 297 308 223 204 375 383 306 25 74 437 337 181 358 469 263 81 57 129 475 281 403 397 134 252 17 300 419 242 203 350 118 84 393 371 155 163 482 288 438 210 124 335 43 190 276 231 353 200 430 95 224 97 373 89 256 364 197 168 125 275 455 152 221 154 298 145 216 269 391 323 19 429 310 62 481 348 344 99 326 279 192 105 27 418 347 115 296 69 267 406 111 79 327 183 41 343 463 270 303 408 259 75 467 193 273 460 346 473 32 123 443 299 170 63 431 444 336 456 6 117 313 189 250 410 305 2 201 121 316 196 366 338 215 92 206 158 230 12 261 369 253 312 372 174 80 209 51 191 422 233 107 187 451 172 207 127 16 218 458 334 208 459 55 66 447 60 332 238 36 212 126 64 44 24 401 421 104 199 8 96 440 474 245 254 232 480 426 211 286 116 151 46 40 159 386 137 61 445 165 237 477 289 217 449 110 71 213 54 15 295 453 382 130 9 34 100 243 175 287 258 109 361 3 28 378 140 376 302 234 77 284 131 342 478 178 301 416 185 180 227 150 398 39 365 157 119 340 182 194 248 385 4 268 450 349 164 448 7 144 239 249 379 425 161 274 146 414 82 136 21 413 244 483 186 147 292 90 423 432 307 428 321 26 50 101 309 68 291 441 11 47 271 442 320 78 22 370 169 58 14 424 355 83 476 205 31 315 357 142 167 225 10 368 311 94 18 241 106 171 70 112 470 322 113 387 280 65 188 20 392 384 173 91 139 5 195 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.08 10 0.37 11 0.37 12 0.27 13 0.3 14 0.1 15 0.08 16 -0.15 17 0.43 18 0.54 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 -0.62 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 6 14 15 16 19 20 21 rings 6 22 25 26 30 31 32 rings 6 4 5 8 9 10 11 rings 6 7 17 23 27 28 29 rings 32 0 0 0 0 0 0 0 1 1