9908833 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 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 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 19 19 20 20 21 21 22 23 24 24 25 25 27 27 28 10 26 13 17 14 19 15 18 26 11 13 15 18 26 43 10 12 29 30 18 31 14 32 33 20 21 34 35 36 37 16 17 24 25 22 23 22 38 23 39 40 41 27 42 28 44 28 45 46 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 10 1 9 18 31 3 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 3.9454 -4.1134 -1.3245 -3.8538 6.5213 5.8352 -3.5649 6.3721 4.1057 4.3948 -3.3312 2.6704 -3.2694 -1.8507 -3.7906 -3.9889 -4.1568 5.8695 -0.0056 2.2314 1.7671 0.8888 0.4246 -4.0676 -4.4303 5.5454 -4.3196 -4.5043 4.7094 4.4304 3.8589 -3.8452 -3.7774 -2.2183 -3.4305 -1.3541 -1.7164 2.9261 2.0933 0.5945 -0.276 -3.9426 7.3485 -4.5792 -4.3811 -4.7089 -1.7674 -0.6244 2.4963 1.0613 0.7316 -3.5947 1.2503 -1.4743 0.9654 -0.1345 2.6849 1.3697 0.5172 3.0086 0.5616 -0.8932 -1.4109 -0.2135 2.1244 2.397 0.721 2.7757 1.0996 -1.7371 -2.7667 -2.4394 -3.0976 -3.6107 1.8543 0.6796 0.0214 3.1166 3.1156 0.2029 1.1691 2.5748 4.0963 2.913 -0.0718 3.5992 0.5933 -1.3557 -1.6804 -3.1734 -3.7576 -4.6686 0.2519 -2.0595 0.6319 1.6349 -1.1674 0.2955 -0.67 -0.4894 0.6066 -0.4118 -0.6704 0.613 -1.8903 -0.5854 0.5167 0.3446 -0.9409 -0.7361 0.6266 -0.2221 1.4549 -0.2152 1.4616 1.4558 -1.1196 0.0226 1.2729 -0.0116 0.3756 1.6168 -1.355 0.1961 -1.573 -1.877 -2.7547 -1.4628 -0.6003 -0.8797 2.1222 -0.8584 2.1197 2.4653 -0.6743 -2.1161 2.1335 -0.1484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097326100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18339912750218352296 10928967 22 18058730350178613895 11135609 99 18195244417995797742 11186622 123 18261384525518594050 11315621 136 18262800791121430588 117089 54 18120946254576620587 11796584 16 18129948871338100908 12422481 6 16988571169264756374 12633257 1 15482395369098814521 13103583 49 15984829284584741821 13383661 66 17899425469464288419 1361 4 18411984637960727950 1361 87 17897161536594753531 13690498 29 18113620071214049581 14114211 68 16443604850088189315 14150023 24 17693661416286709217 14251764 30 18338800125301372199 14950920 106 16127815308837021539 14951699 99 10735868513480342634 1768 210 8718558164427315059 17909252 39 18265617757002140960 20775530 9 18339355387748637219 21599406 157 17967255286990657622 22393880 68 17968083240141167817 23379529 103 18336546135196492123 23559900 14 18409720785941373709 2838139 119 11819284381920748212 3089732 80 18411981381837239394 3737641 26 18194965364546704905 437795 150 18268728129848669326 437795 163 18408605834871526146 439807 62 18408605859470029743 44062 13 18410009914533591825 4435113 14 18058467451452903790 46194498 28 17606400105707054580 463206 1 18266458698734602200 484985 159 18131914862916479401 5365585 94 18334294309829495371 56633871 153 18055072331614048263 6431902 208 18411699902586634534 7970288 3 18052536861836699663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.77 15.94 4.51 1.5 17.43 1.73 0.09 14.29 3.32 -1.86 -0.09 -1.55 0.04 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.541 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 96 107 30 658 433 491 200 146 281 598 636 294 134 323 103 58 413 516 7 670 296 517 31 424 125 66 498 101 303 185 85 236 471 22 422 265 293 290 129 283 159 532 148 277 583 230 147 743 386 56 672 35 202 16 284 18 731 372 80 500 26 3 11 644 687 482 151 32 343 122 476 24 121 327 447 132 297 437 33 100 108 4 20 169 145 393 274 279 425 98 314 391 691 144 65 707 183 243 19 43 97 453 138 168 487 64 70 328 362 779 95 499 398 10 462 763 42 126 215 240 409 235 578 57 40 674 357 79 142 288 166 512 692 677 325 25 104 753 124 749 178 452 71 60 767 37 508 52 732 152 216 519 115 184 486 755 563 268 38 223 6 63 513 777 534 248 102 402 689 29 276 87 561 308 247 39 417 17 181 442 537 457 387 61 470 106 175 545 675 307 12 602 82 120 76 160 759 232 269 156 49 316 505 112 50 189 193 233 218 157 203 515 131 643 205 190 118 36 404 136 47 182 167 212 41 501 51 127 188 657 5 271 154 28 764 489 109 1 336 55 275 77 300 522 45 92 261 449 13 23 718 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.37 10 0.29 11 0.3 12 -0.14 13 0.58 14 0.28 15 0.54 16 0.09 17 0.08 18 0.57 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.77 27 -0.15 28 -0.15 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.49 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 8 10 18 26 rings 6 12 19 20 21 22 23 rings 6 16 17 24 25 27 28 rings 6 2 7 13 15 16 17 rings 28 1 0 1 0 0 0 0 1 3