439155 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 8 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 21 21 21 22 22 22 24 24 25 17 21 15 16 13 33 14 34 26 46 26 16 18 19 19 20 18 25 23 25 23 42 43 24 44 45 14 15 27 16 28 17 29 30 31 32 20 35 23 22 36 37 24 38 39 26 40 41 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 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 13 3 14 15 27 1 1 14 4 16 13 28 2 1 15 2 13 17 29 1 1 16 2 7 14 30 1 1 24 12 22 26 40 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 3.0331 0.0024 -0.7451 -1.9996 3.4564 5.272 -1.5286 -1.3505 -3.7154 -4.685 -3.5587 3.0851 0.0564 -0.8387 0.8512 -1.1713 2.1414 -2.6796 -0.7628 -2.5495 4.4539 4.0657 -3.6053 3.3117 -4.6731 4.1343 0.6751 -0.2828 1.0579 -1.9993 1.8928 2.7826 -1.2195 -2.5244 0.2103 4.9942 5.137 3.5087 5.0061 2.3439 -5.5532 -4.3384 -2.754 2.5417 2.5152 3.9899 -1.3063 -1.7082 -4.5613 -3.0615 2.6341 2.6636 -0.3036 1.7621 -0.1451 2.0742 3.8178 2.1423 -3.5941 -2.5299 -2.8022 -1.6858 -2.2212 0.3457 0.5901 1.6235 -0.7794 0.088 2.5025 1.3828 0.7959 2.276 -4.1236 -1.9661 -3.418 -2.116 -1.5375 -3.0207 -5.0705 -3.5089 0.3368 -1.6682 -0.2328 -0.497 0.3499 1.1676 0.4871 4.4377 4.1398 1.5774 2.9625 3.2198 1.3432 1.0386 0.265 -1.6224 1.5238 0.167 -0.1074 -0.9315 0.9392 0.6383 -0.5527 -1.7426 -0.4132 -1.0171 0.6204 0.2037 0.059 0.242 -0.8105 -0.2785 0.3572 -0.8438 -0.0591 -0.5088 1.0874 0.4027 -1.1433 -1.7735 1.5043 0.7796 -0.7551 -0.3252 -0.4141 -0.9375 -1.2076 0.0137 1.0154 -1.5841 -1.3512 -0.0463 1.6414 -0.3801 -1.0733 -2.3945 -1.5375 2.1022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B37300000057 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.2067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.1 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18122907787372252094 10937287 8 18410290307088652214 12173636 292 18411133683867448678 12403259 118 18191574264454328435 12553582 1 17471586893566153252 12633257 1 18339068329514583086 12788726 201 17469618754920396884 12925494 130 18048597028244044841 12978246 48 18338515231789267584 13140716 1 18335417937471817498 13583140 156 17242438422424957899 138480 1 17617377282064908358 14178342 30 18120929766565793148 14251764 75 18339936994861228920 1454969 45 18413108381999612187 14790565 3 18412547591749842777 14955137 171 18048313341374656810 15082195 135 17979047433355887237 151778 21 18338515244710904248 20567600 299 17907847414805130188 21860390 5 17765147267970799743 21864079 5 18408317809278067218 23227448 37 18412544344585937326 23558518 356 18189334748627209794 23559900 14 17470733204708698227 3298306 158 18339925887821957085 474 4 18194962946269003779 5048184 11 18410291449814099848 508706 21 18197497544542219132 5252454 2 18335700576864875636 7808743 9 18265616670660374808 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.68 9.62 5.22 1.25 1.31 2.44 0.07 -10.31 -1.93 0.29 0.61 0.32 -0.01 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.428 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 87 144 254 265 136 17 105 330 227 371 604 525 540 250 154 471 113 457 419 65 289 466 157 109 58 238 446 96 127 188 394 27 519 324 120 103 48 467 305 190 325 21 43 316 449 385 267 447 39 44 214 313 602 529 351 8 55 486 263 34 66 335 326 605 248 112 13 379 443 134 574 62 139 246 29 20 42 308 195 121 72 417 61 455 73 182 303 179 163 514 569 81 110 203 140 421 580 3 561 177 547 336 362 323 207 24 333 600 94 15 376 464 243 117 413 171 452 192 57 169 582 35 2 200 381 501 162 310 407 327 218 592 597 1 428 315 251 233 495 276 368 249 240 523 426 149 352 317 266 342 131 278 424 437 129 256 420 185 444 232 388 546 92 285 38 480 281 508 97 311 539 45 375 10 304 481 387 59 111 18 292 128 202 9 37 23 150 22 12 613 4 19 145 247 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.46 10 -0.62 11 -0.9 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.54 17 0.23 18 0.11 19 0.04 2 -0.56 20 0.23 21 0.23 23 0.41 24 0.33 25 0.47 26 0.66 3 -0.68 33 0.4 34 0.4 35 0.15 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.36 45 0.36 46 0.5 5 -0.65 6 -0.57 7 0.05 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 19 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 3 7 8 19 cation 3 7 9 18 cation 3 9 10 25 cation 4 1 17 21 22 hydrophobe 5 2 13 14 15 16 rings 5 7 8 18 19 20 rings 6 9 10 18 20 23 25 rings 26 5 5 0 0 0 0 0 1 3