3893 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 38 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 37 1 1 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 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 -7.0213 -5.9285 1.6986 0.4623 2.9876 -0.8577 4.2232 -2.0943 5.5433 -3.3834 6.8157 -4.6367 8.0955 -5.9042 1.6789 1.6747 0.4974 0.486 2.996 3.0228 -0.8876 -0.8866 4.1726 4.2189 -2.071 -2.0782 5.5634 5.5611 -3.3863 -3.4023 6.7964 6.8287 -4.6185 -4.6699 8.1657 8.1327 8.9696 -7.8388 0.6218 -1.3708 -0.3981 0.5029 0.4275 -0.2736 -0.4748 0.6286 0.2988 -0.1996 -0.5481 0.6695 0.2632 -0.1474 -1.0103 -1.0856 1.1286 1.1842 1.0554 1.1002 -0.9432 -0.9112 -1.1663 -1.0899 1.2997 1.2574 1.0347 0.8734 -0.8906 -0.821 -1.3046 -1.0886 1.298 1.3151 1.0084 0.7853 -0.392 0.0803 0.028 0.0651 -0.0603 -0.0216 -0.0211 -0.0357 -0.0217 -0.022 0.0482 -0.0486 -0.0339 -0.0016 0.0932 0.0321 -0.9699 0.7938 0.8789 -0.8813 0.878 -0.8865 0.8329 -0.928 0.8284 -0.9301 -0.8889 0.8762 -0.7658 0.9831 0.8041 -0.9529 0.7594 -0.9877 0.8957 -0.8861 -0.7054 1.0546 0.0268 0.0528 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F3500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.5769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18260829302305886839 11315181 36 18272655658159430793 12091667 2 17385443215926504197 13533116 47 16805591539714184040 14123256 10 14490190505473151164 1420 363 18060423516486057062 14251764 18 18260828202942043170 14251764 46 18410855460128161804 15716309 27 18342174466362593534 17834076 25 18409167710201505804 18006028 8 17918273147321005840 21130983 4 13254793556104886498 22224240 67 17774997999493584198 23035841 295 18333167271534701610 23402539 116 18334573551839677173 23521765 1 18341894091261364460 33532 11 18261952952220247914 33684 2 18410572877055163528 42788 4 18410856559845641332 57583515 80 17603307055144451193 59755656 520 17530961414640654067 8209 1 18410573985151457645 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 23.3 0.89 0.61 9.38 0.1 0 0.84 -0.65 -0.6 -0.01 0.09 -0.01 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 499.671 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 655 321 188 540 739 3 659 4 262 49 276 17 638 149 134 509 642 203 775 637 106 14 18 827 339 61 844 668 137 79 37 709 374 119 10 438 123 432 171 841 481 368 415 67 47 265 29 174 183 820 805 313 68 63 247 30 730 671 595 393 213 27 195 2 684 286 829 245 72 439 279 13 44 473 838 543 216 200 757 6 249 92 50 525 794 320 828 52 796 266 376 251 31 373 280 645 306 40 346 611 521 75 735 147 277 597 38 688 221 409 42 26 812 181 741 387 219 717 782 193 550 410 416 678 624 285 242 351 384 489 568 494 557 344 572 256 791 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.65 12 0.06 14 0.66 2 -0.57 38 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 14 anion 14 0 0 0 0 0 0 0 1 1