68051907 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 49 50 51 8 7 7 6 6 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 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 10 6 10 32 14 16 5 7 26 27 6 9 28 29 12 30 31 10 11 33 34 15 35 13 16 19 36 17 37 17 18 38 39 40 41 42 20 21 22 43 23 44 24 45 46 47 48 25 49 25 50 51 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 4 6 9 15 35 1 1 12 7 36 19 43 22 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 42 43 44 45 46 47 48 49 50 51 -1.7834 -3.1265 2.5592 -4.2538 -4.2277 -4.2879 -2.8709 -0.8859 -4.2269 -1.9516 0.3662 -2.947 0.5113 2.6642 -4.2494 1.4099 1.6792 3.9028 -2.4491 3.8859 5.1162 -2.5259 5.0825 6.3128 6.2959 -4.7774 -4.8809 -4.348 -5.1718 -2.2981 -2.3111 -3.177 -0.6483 -1.2673 -4.241 -3.4315 -0.268 -5.215 -4.067 -3.4706 1.3554 1.7988 -1.9603 2.9513 5.1496 -3.0337 -1.5179 -3.0714 5.0696 7.2577 7.2276 2.974 1.8767 1.8103 -0.8212 0.4553 1.7476 -1.4075 2.4811 0.3861 2.4882 1.7479 -2.6878 0.3872 0.4871 -0.8454 2.4078 -0.2626 -0.12 -3.8562 -1.1614 0.3346 -5.1279 -1.7483 -0.2522 -1.2936 -0.618 -1.5789 2.6117 1.7651 -0.6922 -1.5583 1.4889 3.5274 2.0566 1.3209 -2.6379 -0.1731 -0.9283 -1.7716 -0.7697 3.4692 -1.3229 -3.9078 -1.5272 1.1428 -4.9972 -5.5061 -5.8831 -2.5583 0.1011 -1.7504 0.7523 -0.7925 -0.0237 -0.0118 0.811 0.0413 -0.3227 -1.4423 2.1575 -0.3632 -1.0394 -1.105 -1.2864 -0.2804 3.0043 -0.4109 -0.9028 0.1455 -0.6757 1.0733 -0.3705 -1.4534 1.4851 0.0412 0.969 -0.9568 0.4751 0.7123 -0.6048 -0.918 0.6084 -1.7298 -1.6732 -2.3788 2.7153 -2.0771 -1.7928 3.5124 2.456 3.7704 -0.1896 -1.1019 0.2936 1.4922 -1.0974 -2.4142 -1.6491 -0.8794 2.2085 -0.3612 1.2896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040E63C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.7932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18265871663417066631 10622 236 17981312701739107207 11014199 57 18122621922923595463 11524674 6 18269265777827352989 11552529 35 18341040870217104856 12633257 1 18060430126736449777 13103583 49 18342178907543660334 14100547 121 18413668019926574119 14279260 333 17459182989857187298 14844126 61 18408317770565209473 14950920 106 17988927807424137857 15537594 2 18259710012364515646 16110190 28 18408610253131668808 16728300 4 17968372334975470019 19319366 153 16887834154694338853 19377110 9 18114170953037122392 20621476 51 18341042033932215927 20775530 9 18052820539983816903 21796203 349 17901426464372482056 229767 44 18413388726619488135 23559900 14 17822009813182419141 2838139 119 12535335767363904392 484985 159 18336811057670431759 6431902 208 17894354379907274834 7970288 3 17677346029275905787 9981440 41 18195807359021239097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 13.52 4.5 1.83 16.38 4.86 -1.27 5.22 -6.43 -5.74 2.5 -2.1 0.67 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.786 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 101 84 105 56 91 72 23 99 25 2 61 70 80 93 48 28 63 67 85 90 94 33 82 53 14 98 58 32 103 10 73 50 100 27 9 20 87 86 96 75 97 78 104 11 89 79 109 12 41 31 69 66 64 7 24 30 51 106 22 39 44 36 34 74 77 65 38 110 92 18 45 57 102 35 55 83 29 3 52 16 5 46 47 13 60 88 76 68 81 54 15 108 40 49 71 107 42 6 95 17 21 62 8 26 43 19 4 37 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.57 11 -0.14 12 -0.29 13 -0.15 14 0.31 15 0.14 16 0.16 17 -0.15 19 -0.29 2 -0.73 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 3 -0.62 32 0.37 35 0.15 36 0.15 37 0.15 4 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 6 0.44 7 0.14 8 0.2 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 15 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 acceptor 4 4 5 7 12 hydrophobe 6 18 20 21 23 24 25 rings 6 3 11 13 14 16 17 rings 25 0 0 0 2 2 0 0 1 2