17540413 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 52 53 54 55 56 57 58 59 60 61 62 16 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 2 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 31 32 32 32 33 33 33 3 4 8 24 16 29 32 9 12 13 10 16 37 21 50 10 11 34 35 36 14 15 38 39 40 41 42 43 18 44 19 45 17 22 23 20 46 20 47 48 22 25 49 26 51 27 28 26 52 53 30 54 31 55 30 31 56 57 33 58 59 60 61 62 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 6 10 11 34 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 4.0781 -0.9779 4.245 5.1926 -0.3973 -4.632 -1.0104 3.4288 -3.3007 -2.4003 -2.7172 -5.5373 -5.1627 -3.0013 -1.8974 -0.4061 1.0291 -2.4654 -1.3615 -1.6454 2.8963 1.5489 1.8568 2.7402 3.7239 3.2043 1.773 2.653 0.6313 0.7184 1.5986 -1.6343 -2.771 -3.3882 -2.675 -2.4623 -0.4662 -5.2619 -5.6346 -6.539 -4.6486 -6.21 -5.1283 -3.613 -1.6706 -2.6804 -0.7223 -1.2262 0.9176 2.8807 1.4713 4.7752 3.8491 1.8198 3.3938 0.0005 1.5346 -1.6441 -1.7915 -2.6853 -2.7424 -3.7387 -0.8162 3.1482 -1.6056 -0.6515 -3.237 0.4392 0.9356 0.7226 1.0082 0.6886 0.545 0.8535 0.8415 -0.7342 1.3991 2.164 2.2656 -1.1594 0.9738 -0.3054 1.5517 1.4551 3.1724 -1.5397 2.4586 3.269 -2.2915 -1.3581 -2.6798 -2.8616 -1.9281 -3.4031 -3.3208 2.1046 1.2756 -0.3726 0.1489 0.4891 1.9448 0.4446 0.3415 0.5294 1.9267 -1.435 2.4002 -2.158 1.6386 -0.6373 0.7725 0.7405 3.8089 2.5417 3.9742 -2.4428 -0.7747 -3.4592 -1.7817 -4.3803 -2.6136 -4.1196 -2.3752 -3.4111 -1.0451 1.7538 -2.2511 -0.1319 1.9825 0.3454 1.0588 -1.4675 0.138 1.3416 -1.1856 -0.7259 1.6473 -1.6636 -1.9231 1.2923 0.9225 -2.8792 -3.1387 -3.6168 -0.4343 -0.0868 1.5843 -0.1399 0.2277 1.2371 -0.8069 1.2403 1.2865 -0.0938 1.9535 1.2911 2.2876 0.0829 2.2248 1.6026 0.7215 -1.7188 -0.7799 -0.5453 2.4745 1.7436 1.7993 -1.102 -1.5666 -3.2481 -3.7124 -4.5621 -0.6481 -2.3379 2.3764 -0.0353 1.7532 -1.8815 1.7798 -0.6477 3.0283 0.7962 0.5468 3.0317 2.8379 1.786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010BA53D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.3631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18264774246662646336 10165383 225 17967825911396430670 12156800 1 17612909248966485231 12553582 1 18058434422689640708 133893 2 17832658557932735773 14279260 333 18053113822438035318 20587220 17 17413612862670264507 20764821 26 18338513144308496402 20775438 99 18128801096899335639 238 59 17908671232291667948 25265897 201 16043153050800631542 3052486 1 17241610717733761842 35225 105 17619379904918571941 437795 51 18338249227822483171 4409770 3 16902132281185449472 463206 1 18272366498842974009 469060 322 16951970780618197979 508706 21 18114746069699307891 5252454 2 17894915126447858442 9981440 41 17124770105538913616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.55 8.73 4.4 3.09 2.41 1.4 -2.2 -1.96 -1.08 -1.85 3.32 2.07 0.59 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1353.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 59 92 69 96 16 64 35 4 101 50 81 77 30 68 57 20 12 55 54 65 100 58 34 106 88 32 70 97 103 39 76 15 53 14 6 91 45 49 56 47 67 17 48 5 51 85 90 71 52 36 19 60 26 72 44 18 28 22 21 75 79 46 83 78 87 38 11 29 31 93 98 99 63 7 13 33 27 95 3 66 80 107 74 61 42 24 41 25 73 105 9 104 2 40 94 43 82 23 102 84 89 37 86 10 62 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 1.45 10 0.3 11 -0.14 12 0.27 13 0.27 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.2 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.28 37 0.37 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.42 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.81 7 -0.73 8 -0.76 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 6 11 14 15 18 19 20 rings 6 17 21 22 23 25 26 rings 6 24 27 28 29 30 31 rings 33 1 0 1 0 0 0 0 1 2