7842291 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 26 26 27 28 28 28 11 12 9 15 25 28 15 11 13 8 9 29 30 10 11 14 16 17 31 32 15 18 13 23 24 19 33 21 34 22 35 20 36 20 37 38 25 39 25 40 26 41 27 42 27 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 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 0.1069 -1.0766 4.4005 -2.5237 -1.6738 0.8632 -2.5357 1.8094 -0.3099 -2.8616 -1.4928 0.6361 -0.4617 -3.225 -2.1686 1.5988 2.8713 -3.874 -4.2374 -4.5619 2.4733 3.7458 1.9296 -0.2549 3.5468 2.1068 1.0301 4.1389 0.4878 1.4074 -0.9507 0.0497 -2.9869 0.7654 3.0327 -4.1365 -4.7732 -5.3502 2.2599 4.5794 2.7749 -1.0889 3.1001 1.1871 4.2204 4.9145 3.1768 0.8115 -1.8501 -0.6629 -0.5419 2.2663 -3.0304 0.2081 -2.3969 -2.1197 -0.8438 1.15 2.2817 2.9267 0.3625 -1.0421 -2.5861 -1.6377 -1.7391 -0.5328 -1.5835 -2.0009 -1.0525 2.8252 4.1591 -1.234 4.046 4.7059 -0.8886 -3.9721 -3.2977 -2.6166 -1.1724 1.1765 -3.1811 -1.4886 -2.5621 -0.4116 -2.2804 -2.1817 -0.4548 2.3151 4.6832 4.4838 5.6545 -1.9502 -0.3621 -0.4609 0.9524 -1.1949 1.6748 -2.417 -0.216 -2.0284 0.7815 -1.0376 -2.3736 -0.0762 0.4504 0.2235 -0.3542 1.9854 -1.3443 0.3191 -1.5025 0.2695 2.3308 1.4729 1.2348 -0.5869 0.1669 -1.0111 0.7818 -0.4892 -1.0712 3.0591 -1.6074 -2.9425 -3.1109 -2.7932 2.6663 0.6817 -2.5663 -0.3904 3.2677 1.7419 2.2828 -0.9455 0.6187 -1.4693 -0.5446 -1.5773 3.3162 3.6248 3.3612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0077A9F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17895487981054553420 11578080 2 17095232640291131301 12035758 1 18121234086742804609 12160290 23 17836358246745819456 12422481 6 18272364244264491562 12553582 1 18410018710468170114 12633257 1 18335146431336318995 12788726 201 17682425575090124465 13383668 90 12905147767372299584 133893 2 18194956564200764343 13965767 371 17845650331355526930 14840074 17 18268422602769757160 15840311 113 16771265766364870161 16120349 306 17765421437503967672 1813 80 18410301297804429153 21304303 282 16958965564372333460 21421861 104 18125193573800104361 21796203 349 18264786492131528728 23419403 2 17749937972858302311 3187 122 18337672992860066065 35225 105 17103987810759382655 445580 44 17906970142349864218 469060 322 18269252656154052903 5282940 2 17906441483320141220 6287921 2 17917722309091053998 90316 7 18049463460580287299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.49 7.32 5.43 2.45 2.21 7.49 -0.5 -4.92 -5.21 -3.53 2.81 -0.42 -1.68 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.01 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 278 393 238 284 7 306 250 340 171 179 432 344 374 235 133 61 360 108 17 280 425 366 175 163 336 139 210 333 244 358 215 399 89 227 363 42 430 223 418 265 389 368 408 342 406 403 165 191 303 322 146 289 309 281 169 261 3 116 58 397 343 217 429 218 256 351 30 95 100 387 226 241 149 31 150 361 236 86 80 357 173 2 304 201 253 188 33 68 345 290 295 94 47 131 127 325 419 220 66 263 402 315 341 88 203 70 138 247 376 379 327 213 255 277 355 386 370 240 125 114 338 147 431 225 307 14 200 390 320 144 172 174 158 4 141 310 300 57 52 353 293 302 32 198 260 428 97 23 282 382 182 377 49 50 311 148 359 347 426 233 339 87 110 365 137 197 204 324 391 63 51 287 167 206 189 348 356 27 349 56 297 55 331 329 433 25 392 13 82 267 421 385 228 46 243 401 414 378 178 34 28 415 369 330 272 11 221 132 113 427 274 153 22 313 181 291 346 275 72 316 258 332 286 288 398 367 283 383 395 69 375 21 222 136 292 109 208 75 115 362 298 381 84 64 185 176 168 143 259 354 92 299 219 245 352 323 90 151 160 420 155 15 232 252 410 43 93 271 177 44 409 230 294 16 257 268 231 140 411 91 104 193 45 364 85 111 312 96 73 276 166 112 67 122 24 305 388 120 19 417 8 142 18 384 192 196 209 270 60 224 301 81 71 308 326 83 248 199 157 26 285 119 318 10 103 404 128 207 117 423 9 170 20 180 416 413 242 161 78 407 107 394 101 39 400 314 249 40 183 102 126 396 5 159 6 266 134 319 37 237 205 99 334 59 216 77 190 371 79 162 12 123 262 124 130 187 405 129 184 246 186 234 118 74 269 254 145 62 36 373 251 48 321 239 65 424 105 211 328 35 350 380 98 335 106 202 135 194 152 195 422 296 164 154 41 29 337 156 53 372 229 214 412 54 38 317 76 121 279 273 264 212 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 0.09 11 0.33 12 0.04 13 0.23 14 -0.15 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.14 7 0.05 8 -0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 11 12 13 rings 6 12 13 23 24 26 27 rings 6 7 10 14 18 19 20 rings 6 8 16 17 21 22 25 rings 28 0 0 0 0 0 0 0 1 1