33295 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 16 16 16 16 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 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 2 21 22 21 22 11 15 19 12 16 20 13 17 21 14 18 22 11 13 23 24 12 14 25 26 27 28 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 46 47 48 1 1 1 2 2 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 1 1 1 1 1 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 48 -0.8839 0.5831 -0.9361 2.6189 -5.2367 5.2306 -2.5604 2.4915 -4.7974 3.3129 -5.5929 4.7904 -3.4485 2.3566 -3.9029 4.6844 -2.7585 3.1631 -6.2443 6.6962 -1.5332 1.9674 -4.6711 -5.3911 3.1711 3.0408 -6.6471 -5.51 5.0171 5.3569 -3.6324 -2.9365 1.3367 2.4912 -3.8483 -3.7531 5.0966 5.0189 -2.9364 -1.8411 2.8748 2.8008 -6.0274 -6.2945 -7.2369 7.1225 7.1086 7.0432 2.3568 1.7441 -0.0423 2.8889 -1.3602 -1.2482 0.3742 0.3545 0.8033 -1.7022 0.0625 -1.3279 1.3353 -0.5166 -1.5987 -0.0958 -1.0537 -0.1243 -2.0652 -1.2157 0.8212 1.61 0.1628 1.661 -2.1849 -2.4608 0.1301 0.5724 -0.4039 -2.13 2.1651 1.7399 -0.9214 0.0759 -1.2135 -2.6847 -0.1177 0.8432 -1.2294 -1.6097 0.4741 -1.1352 -3.1387 -1.6846 -1.9682 -2.1099 -0.3323 -1.2178 -0.1372 1.1744 -1.9693 -0.7389 0.0219 -0.2507 0.0988 0.0672 1.2066 1.2962 0.1282 1.1502 0.7345 1.2246 -0.5474 -0.9812 0.3081 -1.1334 -0.7784 -0.3091 -0.6744 0.1093 2.0887 1.5491 2.272 0.5512 0.4283 -0.8403 1.6974 1.6419 0.0399 1.6163 1.2276 2.1386 -1.5731 -0.6073 -1.9986 -0.5231 1.3762 0.0847 -2.0047 -1.3578 -0.8171 -1.8051 -0.3243 0.1592 0.1921 -1.3486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000820F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17530684303291985642 10498660 4 12829207754387910452 12107183 9 18268720424534791729 12553582 1 18335411336223069552 12596602 18 17989486329181432666 12633257 1 18342465811596176161 12788726 201 18267596714438810352 12839892 36 17704075118714414559 13533116 47 18267302217658723713 14123256 34 18413113865691680299 14251751 18 18413670201352949452 14251752 14 17894623713370142021 14251764 30 18339644413420532342 14576447 43 18187645770033425994 14767858 380 17967830336220054556 14931854 50 17967811618030599714 15188451 53 17632568384281125599 15537594 2 18261397697861355483 17349148 13 17845940744818011381 17857418 61 18408602561124673603 1813 80 18334862705516839076 20028762 73 18343300379355538966 21033648 29 15840977859061444259 21637258 2 18260543416170968452 22950370 63 18410295787382629944 23522609 53 18120970306330207172 23559900 14 18339636871478916513 23622692 118 18411417314876037304 2838139 119 10663818559477227018 3004659 81 18408602573687893745 314194 84 18114185194373047466 351380 3 18409166597594278370 465052 167 18271812375432195127 5104073 3 18059021691459906169 559249 180 18341895173972872723 7970288 3 18338513032919395186 960060 61 17822009843536366077 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.22 14.95 2.58 1.41 2.21 1.07 0.14 -10.42 0.23 -0.3 0.01 -0.37 -0.06 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 844.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 515 44 16 447 351 185 330 319 530 115 427 33 487 110 209 385 240 26 61 436 111 10 113 176 324 339 24 78 9 177 524 344 392 233 127 79 549 140 355 370 71 92 169 519 235 48 106 29 7 263 535 116 307 547 73 377 52 239 311 67 84 449 118 183 101 271 388 248 166 11 168 225 409 53 8 190 5 382 63 456 577 280 74 259 603 186 511 38 607 267 571 103 158 592 219 384 232 35 440 329 532 495 404 206 181 463 619 295 218 22 14 376 481 171 545 527 6 429 420 21 57 611 249 465 361 246 204 192 85 407 137 403 266 157 275 174 98 236 534 364 34 504 144 297 49 23 298 170 464 96 278 31 27 82 572 3 81 347 582 134 214 471 331 40 362 368 446 162 345 416 336 30 393 156 391 499 43 195 604 25 19 268 261 310 18 88 121 333 32 126 117 588 196 523 180 145 318 256 12 172 66 442 80 570 28 77 136 288 2 65 182 346 4 124 221 165 142 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.14 11 0.27 12 0.27 13 0.3 14 0.3 15 0.27 16 0.27 17 0.3 18 0.3 19 0.27 2 -0.14 20 0.27 21 0.58 22 0.58 3 -0.38 4 -0.38 5 -0.81 6 -0.81 7 -0.66 8 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 7 5 7 9 11 13 15 17 rings 7 6 8 10 12 14 16 18 rings 22 0 0 0 0 0 0 0 1 1