25339017 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 16 8 8 8 8 8 7 7 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 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 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 23 23 23 24 24 25 25 26 27 28 28 29 30 32 32 33 33 34 34 35 2 3 7 18 20 22 31 12 13 20 22 23 16 22 47 26 27 53 28 31 57 14 36 37 15 38 39 15 40 41 42 43 17 20 44 19 45 46 24 25 21 27 26 32 31 48 49 29 50 30 51 33 52 29 30 54 55 34 56 35 58 35 59 60 2 2 1 1 2 2 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 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 16 9 17 20 44 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 5.5122 5.5299 6.429 -3.3312 -4.4786 -1.3446 5.7035 -3.58 -5.4642 -2.7666 -0.034 5.5783 4.9849 4.6478 4.8835 -5.2183 -5.0336 3.8849 -3.9144 -3.9293 -2.6046 -4.4922 -2.4088 3.6654 2.8044 -1.905 -3.9832 1.2849 2.3654 1.5045 -1.2183 -1.9452 -0.5736 -0.6133 0.06 5.2279 6.5773 5.5522 3.9837 3.6055 4.8559 5.8281 4.0811 -6.0273 -5.9601 -4.8376 -6.2762 -2.5995 -2.204 4.4891 2.9505 -4.7871 -2.5339 2.2083 0.7205 -2.4534 -0.1009 -0.0477 -0.0991 1.0952 0.7489 0.3826 1.7667 0.42 2.6086 1.2169 -0.6566 1.7478 0.8616 -1.7933 2.3364 -0.539 -1.8844 -1.6721 -2.7222 0.1049 -1.3723 1.2144 -1.6285 0.7547 -2.0887 1.835 2.5909 2.0652 0.7355 -2.1835 -1.456 1.9582 2.437 1.1073 1.9555 -2.4346 -2.6087 -2.8617 -2.9466 0.4231 -0.7009 -2.4039 -1.6624 -1.3321 -2.0381 -3.2467 -3.4633 0.3008 -1.7909 -1.9086 0.7288 3.5607 2.7337 2.4653 0.0758 -1.1296 -1.7616 3.1033 0.6967 -2.376 2.9648 -2.6731 -3.1288 -3.2782 -0.8524 -2.2616 -0.3584 2.4479 -1.4373 -0.9887 0.0816 0.5452 -0.2508 -2.1999 0.6075 1.564 -0.3573 1.9754 0.9074 0.9505 0.6712 -0.4242 -0.3072 1.4336 0.0055 -0.4887 0.6776 0.6593 -1.1651 -1.1995 -1.6705 0.2608 1.0017 -0.8226 -0.0175 1.2016 -1.2682 1.1481 -0.069 1.9297 1.9862 -1.1343 -0.7306 1.9424 2.9846 1.095 0.8558 1.6599 0.2576 1.6072 -0.8457 0.207 1.7437 1.2434 -2.0158 -2.3156 -3.1829 1.8461 -1.4429 2.1596 1.4052 -2.2149 2.0674 -0.0872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0182A48900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 149 16010133325902974768 11828422 8 15364983702806505189 12128747 34 18187091675606977578 12422481 6 18336827468413317430 12522641 33 17970898966011057429 12633257 1 18130794455482004784 12788726 201 18272661116773142504 13402501 40 18272663371366871357 14394314 77 18411140242293786856 15001296 14 18263640830494152498 15183329 4 18412260666248649982 15439362 3 17611172768626745453 15799311 1 18334584563909132948 15968369 153 18271802462289025507 16112460 7 18343028761412545264 17627616 140 18335984155832372419 17857418 61 18410008836644487224 19958102 18 18261662753410137037 20764821 26 18272657865292618428 21703447 108 17769642428140557096 23559900 14 18060138790504544272 3298306 158 18336823070609366877 338550 245 18334857208306385116 3680242 22 18337956671440180650 373842 8 18195524788147704154 4073 2 18267022937363484912 45266715 3 17693625501326158367 5085150 59 18128809755932861477 508706 21 18335990838748445087 513202 73 17386280983003284429 6437827 68 18409167684305127554 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.88 14.81 3.97 1.79 11.8 0.83 0.03 -0.81 -0.31 -0.66 -0.26 0.03 0.48 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 98 95 25 11 57 76 69 14 52 79 10 31 20 89 77 78 93 75 82 48 19 24 101 100 94 99 103 63 65 81 38 87 54 102 70 88 27 68 16 86 73 28 37 41 97 15 67 92 5 60 80 51 72 85 58 59 96 66 18 42 104 22 74 8 35 71 50 9 34 2 6 105 44 21 61 32 47 62 84 36 4 83 55 33 56 49 91 23 7 46 40 13 30 29 53 43 3 90 39 12 26 17 45 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 1.45 10 0.03 11 -0.55 12 0.36 13 0.36 16 0.36 17 0.18 18 -0.01 19 -0.18 2 -0.65 20 0.57 22 0.69 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.3 28 0.12 29 -0.15 3 -0.65 30 -0.15 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 47 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.42 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 10 19 21 26 27 rings 5 7 12 13 14 15 rings 5 8 9 16 20 22 rings 6 18 24 25 28 29 30 rings 6 21 26 32 33 34 35 rings 35 1 1 0 0 0 0 0 1 8