3342393 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 16 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 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 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 17 22 12 19 7 8 11 29 9 10 12 15 19 20 9 30 31 10 32 33 34 35 36 37 38 39 40 13 14 16 15 41 17 18 42 18 43 21 25 44 45 22 23 24 26 46 27 47 28 48 27 49 50 51 52 1 1 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 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 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 2.9098 -3.1427 4.1969 -5.312 -3.4609 2.0926 -3.9162 -5.7964 -2.9725 -4.8175 -6.2812 -2.7312 -1.3551 -0.2937 1.0387 -1.1088 1.274 0.1991 3.2661 1.8989 3.4053 3.3385 3.7206 3.5786 1.7543 3.9504 3.8818 0.6826 -5.2676 -3.622 -3.9653 -5.8662 -6.7892 -1.9681 -2.9095 -4.7982 -5.1339 -5.9058 -6.3551 -7.2483 -0.5451 -1.9239 0.3704 2.7691 1.06 3.7911 3.5254 2.5783 4.1897 4.0635 0.6395 -0.1631 -0.1057 2.3486 0.992 -1.8102 0.2994 1.2843 -2.1151 -0.4577 -1.0167 0.6133 -2.9045 1.2458 0.9105 1.2249 0.8999 0.2793 0.274 -0.0318 0.5571 2.5353 -0.8542 -1.2551 -1.7891 -2.5949 3.6596 -3.1224 -3.5246 4.4579 -1.7746 -3.0855 -2.1727 -0.502 -0.2913 -1.2193 -0.9999 0.6771 1.5901 -3.8379 -2.973 -2.6541 1.6872 0.0304 -0.5122 2.7515 2.4369 -1.4903 -2.9328 3.844 -3.8448 -4.5623 5.263 4.3279 2.1091 0.7505 -1.6115 -0.7893 -0.3288 -0.6461 -0.2883 -0.3126 -0.7561 -0.7731 -0.4409 0.3932 0.7796 -0.0717 0.2559 1.9903 1.4961 2.3503 -0.9275 -1.387 -0.5066 0.8293 -1.5029 1.16 -0.4162 -1.1663 0.1647 -0.354 -1.8171 -0.7003 0.8049 0.7802 -0.7426 -0.379 -1.8508 -1.8677 -0.394 -0.8682 0.6477 -0.8848 -1.0226 2.6644 3.3117 -2.0166 -2.0834 -2.546 2.1925 0.269 -1.941 0.4288 0.3713 -1.0202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0033003900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.5597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18127980702653908430 11578080 2 17913480243756701976 11796584 16 18058450902484404135 14251751 18 18272924999395100883 14848178 5 18130218259949890311 14950920 106 12175623949598555031 15664445 248 18339079397466366076 17492 89 18412544327606450327 17909252 39 18338518663489047761 1813 80 18337383851197920601 20626108 58 18342456989548694614 20775438 99 18045771545184496779 20775530 9 18129656392402360470 21475661 188 7925619025321916234 23559900 14 18343298206244011357 238 59 18044672025024288512 25222932 49 16699750514119532551 2838139 119 11963398452830964155 3004659 81 18410571833905631551 4017518 198 16246872193277672366 46194498 28 18114740546545107399 463206 1 18189058607330078530 57527295 17 18041571243256840844 6004065 56 18337675342909245228 70251023 43 18336833082399829569 7471813 234 17896600571147714362 7970288 3 18193555558543526310 9831232 110 18338788018807352303 9981440 41 17687182406000648456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 11.58 4.41 1.77 16.82 1.61 -0.79 -11.13 3.87 -2.47 1.39 -1.52 -0.06 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 28 7 13 32 16 4 33 23 35 22 15 19 6 27 36 12 26 9 14 20 18 31 25 29 17 30 21 11 2 8 10 3 5 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.2 10 0.3 11 0.5 12 0.54 13 0.09 14 -0.15 15 0.12 16 -0.15 17 0.1 18 -0.15 19 0.54 2 -0.57 20 0.44 21 0.09 22 0.1 23 -0.15 24 -0.15 25 -0.29 26 -0.15 27 -0.15 28 -0.3 29 0.45 3 -0.57 4 -0.96 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.48 7 0.5 8 0.5 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 6 13 14 15 16 17 18 rings 6 21 22 23 24 26 27 rings 6 4 5 7 8 9 10 rings 7 1 6 15 17 19 21 22 rings 28 0 0 0 0 0 0 0 1 1