55880500 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 16 9 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 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 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 22 24 25 26 26 27 27 28 22 23 16 15 25 28 24 11 13 15 21 23 23 24 43 10 11 29 30 12 31 32 33 34 13 14 16 17 35 19 18 18 20 36 21 37 38 39 40 41 22 42 25 26 27 44 28 45 46 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 -2.3033 2.256 0.8577 -6.5899 -4.1659 2.7671 -1.8273 -4.0159 4.4314 5.5854 3.2509 5.1376 3.7835 6.13 1.3902 3.483 5.8005 4.4778 0.4986 6.8611 -0.6868 -0.754 -2.7444 -4.6584 -6.0489 -6.9489 -8.1179 -7.8489 4.7383 4.1404 6.0072 6.3733 2.4443 3.5116 7.1689 4.2028 0.1704 1.0471 7.2868 6.4601 7.6656 0.0061 -4.5559 -6.788 -9.041 -8.4171 -0.1063 -1.7331 -0.2156 -0.9145 0.7925 1.0569 0.9557 0.0028 2.671 1.7883 2.4496 0.3642 0.0242 -0.6336 0.7658 -1.3301 -1.9672 -2.3137 1.7738 -3.0141 1.0941 0.5806 0.3373 0.2339 -0.2766 -0.2289 -0.8791 -1.278 3.7225 2.4314 2.1568 1.8369 3.1263 2.6839 -0.3551 -3.3466 2.5121 2.3006 -3.1279 -3.9812 -2.7536 0.5736 -0.4791 0.2177 -1.0373 -1.8023 2.6846 0.4017 -0.6776 0.4076 -1.5135 -0.154 0.3763 0.7026 -1.0475 -0.616 -0.1188 -0.4147 -0.1862 -0.4198 -0.1548 0.0445 -0.2099 0.0256 0.5364 -0.2198 1.1432 2.4213 1.0866 -0.5392 -0.6635 -1.7028 -1.2405 0.0483 -1.0307 -2.0783 0.3272 -1.377 -0.4187 0.9206 -0.5867 0.2238 -0.2036 1.3247 0.7821 -0.5419 -0.9161 3.1897 1.4174 -2.6737 -1.779 0.8027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0354AB3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.0674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18409448068482094495 10299344 5 18202285823350028767 10670039 82 15647329685355523653 10835480 77 17895762914538005772 11135609 99 18273212010811568102 11475781 23 16950561120621918321 12166972 35 18130785659288775705 12236239 1 17989211425425803360 12838863 1 18263074432590114010 13533116 47 18343020008195348976 13668630 136 18411981334492443935 150020 25 17894346692707371583 15003188 100 17968097542540103428 15064986 266 18261687999634227569 15082195 135 17749683986084425428 15119646 104 18272095980659722513 15183329 4 17458340810719540457 15188451 53 17632293441448544578 15301273 46 13614249174548981801 15320294 125 17489860527680020221 15483637 11 18049162468787893714 17134984 74 18186517713283562963 20028762 73 18129946672510420766 20157964 124 18334859458859121012 20554085 129 15791724217999017521 21344244 181 18187083975257948475 21521239 73 18334010596969043243 21792934 111 13326863232212872659 2215653 11 17821733823199711448 22393880 68 17458633332373456850 22956985 138 16914277065597399246 23081809 10 18202012022842131601 23522609 53 17844277157650317977 23559900 14 17676783028131282552 23576562 1 14057586612333577671 3004659 81 18409162203747607371 335352 9 18408329891801624030 3383291 50 15194997315434498591 3633792 109 18335702719562803129 397830 11 10879702226542623053 4015057 19 18335430074944310728 406291 66 18059011675285695262 4098825 35 18336263454025522421 439807 62 18272088301732931287 44880568 143 17676204637380134045 46194498 28 17894908567943237941 5219985 9 17346598591225248137 5718773 13 18341892935873418542 57527295 17 17605835807556097024 59682541 52 18335136509824201541 59755656 215 17095519591593763083 96874 4 17988917856058928055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 22.36 2.48 1.63 29.67 0.37 1.02 12.35 -9.94 -6.21 -0.36 2.5 -0.31 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.4 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 348 394 136 191 232 237 194 187 291 234 287 417 157 112 283 378 297 397 86 226 222 266 124 299 144 366 420 391 18 206 130 284 386 257 60 116 186 360 377 326 425 255 418 235 2 82 350 298 335 105 281 15 359 173 340 387 208 10 354 169 114 289 406 357 392 329 49 200 411 315 31 70 252 334 264 412 45 280 413 131 137 409 384 376 318 56 265 149 323 319 333 369 277 272 344 309 97 87 29 7 364 362 225 126 324 177 269 151 422 69 223 236 147 407 102 181 282 25 398 278 127 385 140 262 290 188 162 263 88 122 239 176 190 21 300 403 312 109 6 180 128 339 258 213 43 345 383 356 338 47 167 415 322 368 271 414 217 431 28 343 396 240 276 228 388 53 201 355 166 248 286 68 16 320 170 259 274 307 430 74 404 380 153 381 301 198 38 135 224 156 211 361 34 204 221 321 267 12 202 336 358 306 95 238 103 352 161 292 402 390 84 182 220 305 243 196 317 268 218 143 331 399 347 44 250 158 132 193 245 133 389 373 72 423 349 393 152 246 197 231 273 155 111 80 227 13 251 96 311 71 159 189 302 328 98 279 370 61 174 375 81 183 48 260 100 256 89 154 372 374 83 165 295 401 419 195 249 125 168 120 26 294 77 163 207 405 129 428 253 395 138 146 310 219 172 346 325 50 426 229 37 365 17 91 214 296 40 107 79 8 101 32 371 215 330 108 288 244 313 75 22 185 230 113 303 410 3 363 210 90 65 78 275 400 76 342 92 304 179 67 327 39 115 139 121 123 247 57 118 117 42 9 52 382 308 367 33 351 332 30 24 46 23 66 241 261 184 285 11 54 353 85 58 110 19 209 73 216 27 35 316 14 175 141 145 41 93 379 62 64 203 164 421 4 59 254 63 150 20 429 134 314 160 142 106 148 337 199 205 104 341 408 5 192 51 233 424 416 212 36 119 427 242 171 178 94 270 99 55 293 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 0.57 16 0.19 17 -0.14 18 -0.15 19 0.24 2 -0.19 20 0.14 21 0.05 22 -0.11 23 0.44 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.57 35 0.15 36 0.15 4 -0.28 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 21 22 23 rings 5 4 25 26 27 28 rings 6 12 13 14 16 17 18 rings 6 6 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 3