54722207 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 17 17 9 9 9 8 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 17 17 18 19 20 20 22 22 22 23 23 23 24 25 26 26 28 28 28 15 21 18 25 25 19 23 16 25 24 38 27 28 27 12 16 22 13 14 15 17 18 16 19 29 20 21 21 30 31 32 33 24 34 35 26 36 27 37 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 24 8 23 26 37 27 2 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 -1.8577 3.311 -1.6919 -5.1101 -4.4757 2.9518 -4.57 5.7384 3.7558 2.4031 -3.6143 -2.5475 -1.8317 -0.5889 -2.437 -3.5961 0.5946 -0.5629 1.804 0.6464 1.83 -4.636 3.3035 4.6058 -4.2522 4.6674 3.4614 2.699 0.5714 0.6499 -4.2444 -4.8696 -5.5362 3.433 2.5155 -3.2334 5.6265 6.5141 3.0613 2.4219 1.8343 0.8423 -3.7305 -3.7695 3.3687 2.3594 -0.8196 1.161 -0.1877 3.9205 2.1842 -0.629 -1.446 -1.0346 -1.6822 0.0367 0.2776 -0.9439 -3.0454 -1.5689 -3.6703 -2.9321 -0.7768 -0.1805 0.5413 2.4336 1.8168 2.6199 4.8549 0.1204 -4.7333 -0.3767 -1.8396 -0.2336 -0.9477 0.4847 2.7736 2.3196 0.3803 5.8533 4.8454 4.6207 1.779 1.0243 0.3239 -0.0131 1.8056 0.353 -0.1224 -0.9919 -0.2334 0.4626 -1.3092 -1.3282 -0.2783 0.0356 0.4059 -0.2903 0.0455 0.3302 0.3495 0.6345 0.6442 -2.3196 -0.8668 -0.6868 0.4705 -0.2737 0.0391 0.0101 -0.1753 0.8617 -3.258 -2.4249 -2.024 -1.6425 -1.2345 0.2584 -0.1897 -0.8433 -0.2492 1.0686 -0.6181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342FE9F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.7394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18340189870066862528 13583140 156 17901678068758295571 13590594 115 17617099101328360970 13878862 14 17899396624548018949 13965767 371 17967802869471601614 14117953 113 17694216669278063653 14251764 38 18196936793364458468 14790565 3 18410017623847180137 14848178 96 18263638627524329484 15475509 8 17839472090026259846 17980427 23 18126822942500504050 20510252 161 17833554870405625090 20567600 9 18410570665569090228 21033648 29 16226332482899603559 22122407 14 17905057954422816945 23559900 14 18269558407340357686 24771293 8 18198040527457238034 283562 15 17901667390705836914 38570 142 18126307266924536071 437795 70 17770812060084779724 474 4 18337389323229303659 48014 12 16673309626131525396 5252454 2 18113902671577440246 59124914 9 18408045096155660738 6034566 193 18042422372288102381 6371009 1 18265872813518923380 9981440 41 18120643880240763498 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.84 11.05 5.86 1.32 1.53 2.26 0.2 9.25 2.82 -4.01 -1.65 1.5 -0.08 -2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 51 104 47 67 4 18 9 101 23 92 100 106 28 77 15 7 63 83 31 86 27 34 37 82 68 29 11 91 72 13 79 69 85 38 89 44 39 53 19 52 81 14 1 36 10 21 45 40 60 24 97 94 71 32 17 22 48 26 25 50 62 41 98 61 33 59 3 95 20 102 5 108 58 73 54 42 105 76 30 66 35 103 12 80 87 78 57 16 109 99 107 56 70 43 8 110 84 65 88 49 55 6 90 96 74 93 46 75 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.12 10 -0.57 11 0.31 12 -0.71 13 0.23 14 0.05 15 0.12 16 -0.09 17 -0.15 18 0.19 19 0.08 2 -0.18 20 -0.15 21 0.18 22 0.26 23 0.42 24 -0.06 25 0.96 26 -0.14 27 0.71 28 0.28 29 0.15 3 -0.19 30 0.15 37 0.15 38 0.45 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.53 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 11 12 13 15 16 rings 6 14 17 18 19 20 21 rings 28 0 0 0 1 1 0 0 1 5