5756 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 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 8 40 11 41 21 45 5 8 9 14 6 10 22 7 13 23 12 15 24 11 25 12 26 27 11 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 42 21 43 21 44 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 1 1 1 1 1 2 1 2 1 1 1 4 5 8 9 14 1 1 5 4 10 6 22 2 1 6 5 7 13 23 1 1 7 6 15 12 24 2 1 8 1 11 4 25 2 1 11 2 8 10 30 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 -4.762 -4.9267 6.1145 -2.383 -1.7765 -0.3014 0.4977 -3.8347 -1.6367 -2.7741 -4.1398 -0.117 0.2952 -2.3376 1.9938 1.7198 2.5586 2.8576 3.9437 4.2329 4.7758 -1.8263 -0.1949 0.3978 -3.9171 -1.8156 -2.0162 -2.5693 -2.7256 -4.7051 0.1095 0.3441 -0.2991 0.2963 -1.3185 -2.8837 -2.7903 1.681 2.2027 -5.6507 -4.4061 2.4806 4.3743 4.8678 6.535 1.4607 -1.4867 -0.0248 0.7939 -0.5484 -0.6766 0.4622 0.5771 1.9243 -1.5894 -0.8837 1.8542 -2.0257 1.0389 0.3401 -2.1443 -0.9066 1.4367 -1.0117 1.3163 0.0936 -0.5962 -0.5829 0.3151 0.7134 1.8618 2.9029 -1.8324 -2.5176 -0.9541 2.1393 2.6198 -2.858 -2.1226 1.0572 0.2757 2.0061 -2.3488 -3.004 1.1966 -1.4893 2.4073 -1.968 2.188 0.8391 -0.3529 0.8742 -0.3375 -0.2188 0.2415 -0.1394 0.5642 0.2524 0.5007 -0.2683 -0.1447 0.257 0.2669 -1.7479 0.287 -0.2665 -0.0617 0.4564 -0.2798 0.2449 -0.1275 1.3424 -1.2279 1.651 1.3384 1.5821 0.1828 -1.3171 0.3101 -1.0798 -0.7774 0.8917 -0.1261 1.3604 -2.143 -2.311 -1.996 -1.3442 0.2138 -0.0597 1.6957 0.7641 -0.5698 0.3796 -0.1865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000167C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 14634867557166041548 10498660 4 18408881815471709348 10616163 171 18342176661191225455 10967382 1 18412824672906268922 11578080 2 17170384113825671127 12011746 2 18411129260758035031 12236239 1 17821728334590177112 12403259 226 18337386038032801164 12403259 415 18341045307013644088 12403814 3 17821444647541895957 12788726 201 17416121677548336001 128620 24 18259987071787480132 13140716 1 17906450279017531290 13214271 11 18412543211104506687 13224815 77 18410290298356338418 13288520 33 18412266155443434557 13402501 40 18410857689327146770 13583140 156 16879042266117902944 13862211 1 18412539946412890586 14787075 74 18336827605741377619 14790565 3 18412833503101073441 15196674 1 18411699885137473578 15536298 74 18272369771897742464 15788980 27 16487253266417825780 16945 1 18195518199487880947 16988056 13 14073547831380438037 17349148 13 18333166172371129568 17492 89 18337953364020528722 18186145 218 18410566284718305044 19591789 44 18268708492387311331 200 152 17989485220984917552 20645477 70 18130222662127533518 21267235 1 18340214071469070595 21279426 13 18340208462737583054 21709351 56 18335414686113003020 221357 26 18201720635143912556 221490 88 18340211774009947650 23402539 116 18341607131584984838 23402655 69 18271804588350415164 23557571 272 18411426123895724422 23559900 14 18343015602038853792 25 1 18411413986756034566 2748010 2 18268418204137423560 2871803 45 18411132528500133782 3004659 81 18334862676570321518 3323516 105 18413387656971489360 335352 9 18340768156636172148 34934 24 18338794516574957659 350125 39 18411703192821817992 3545911 37 18410856542512823877 4214541 1 18411136935110160201 474 4 18040442092027937668 474229 33 18410856581468437226 4990 188 18060707186697419350 5104073 3 18410573955113184723 542803 24 17675926499608374260 58051976 378 18342738477478801156 59755656 215 18410858746079369566 77779 3 18411700984580471082 9709674 26 18412832369340476974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 10.29 2.14 0.86 4.28 0.22 0.22 -0.13 0.43 -0.47 -0.11 -0.48 -0.14 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.68 11 0.28 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.08 3 -0.53 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 5 4 5 8 10 11 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 12 rings 6 6 7 13 15 16 17 rings 21 6 6 0 0 0 0 0 1 9