60193224 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 9 9 9 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 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 12 23 17 22 19 28 13 16 41 14 19 20 26 28 56 12 13 15 31 14 32 33 34 35 36 37 38 39 17 18 40 42 43 44 45 46 21 47 48 49 22 24 25 50 51 52 26 53 27 54 27 55 29 30 57 58 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 12 15 13 31 2 1 12 4 14 11 32 2 1 16 8 17 18 40 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 7.9125 6.1726 6.4564 -4.2302 -1.8006 -1.0954 3.8362 -3.7151 -1.3472 3.6254 -4.5542 -3.6739 -4.9072 -2.2336 -5.8597 -3.8895 -2.4842 -4.7197 -0.8419 -0.9623 0.0475 -0.4686 -3.8003 1.41 0.3918 2.2605 1.7533 4.3168 5.8034 6.5973 -3.9977 -3.645 -5.6202 -5.3976 -1.7411 -2.2494 -6.4302 -5.6544 -6.4952 -4.3705 -2.9545 -1.9482 -2.5606 -4.2749 -4.7889 -5.7411 -0.2524 -0.4968 -1.8455 -4.3236 -4.0734 -2.7305 1.7369 0.0193 2.4123 4.1801 5.9258 6.1876 -0.7086 -1.6828 -1.7186 -3.1701 2.0755 -0.9047 -1.035 0.9923 -1.1275 1.3076 -1.3379 -1.9463 0.1499 -2.2872 -2.1094 2.3201 2.912 3.2362 -0.5423 -0.7347 0.622 1.92 -3.4246 0.4078 3.0132 1.5053 2.803 0.0921 0.3269 -0.9544 -1.3782 -1.2269 0.4995 0.2218 -2.9691 -2.8311 -1.663 -3.1493 -2.104 2.2158 0.5197 2.9794 3.9177 3.3344 4.239 2.8608 -1.4757 0.2512 -0.7199 -4.3192 -2.602 -3.6289 -0.6206 4.0288 3.6636 2.1579 0.9133 0.9233 -0.5747 -1.4534 0.707 0.6334 0.9968 1.9064 -0.0101 -0.7762 -0.412 0.0641 -0.9965 0.1428 -0.7241 -0.292 -1.2363 -0.1718 0.0494 -1.0659 0.7587 -1.768 0.6217 0.7235 1.9572 0.404 0.6087 0.2778 0.3794 -0.0644 -0.289 -0.3966 -1.9412 0.9712 -1.4792 0.2549 0.4066 -1.2454 -2.0581 -1.5114 -0.3443 0.8091 -0.2936 -0.9081 0.479 -2.0625 -0.6305 -1.1858 -2.147 -1.8018 -2.4109 2.3087 2.6266 2.0308 0.3437 0.7073 0.2914 -0.0093 -1.2065 0.5463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039679C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.6501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10577160 183 17604977136440685128 10693767 8 17626644340290761455 1100329 8 17976526223049406795 12422481 6 17345496862608272439 12645989 146 18200026399706338247 12760667 363 18272372004975138511 12954195 1 18410568483963210669 13540713 4 18270387412494684240 13782708 43 17275106098940332118 14790565 3 17549548405500497401 14866123 147 18341618088347529857 14931854 50 18188471554879651895 15082195 135 18116438231591819628 15183329 4 17749101189160539662 15351339 4 18261382313405091706 17492 89 18265895954501767640 17627616 140 18117554020665294067 19958102 18 18261382352074971670 20775438 99 16403324477732891295 21236236 1 18413670197274337957 21279426 13 18411128143460188349 21307412 95 18056491551858518684 21682296 61 18201159944248564495 21703447 108 18267295603536072336 21756936 100 11458426868871012776 221357 26 18339913939839936149 22393880 68 18335124381032210525 23379529 103 18194402423225312331 23559900 14 18272078405891788448 23576562 1 18186522115625373029 3004659 81 18333728044625350110 335352 9 18341327817351922733 4058900 60 17903632983100585981 437815 12 18341893021629937222 44062 13 18410293618302689652 513202 73 18262249922947969315 5283173 99 18409726244813021972 559249 180 18340201895621531532 59755656 520 18261668156742992909 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.14 15.47 4.09 1.31 27.11 1 0.13 -9.72 -5.2 -5.36 0.77 -1.01 -0.71 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1146.813 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 32 67 55 36 48 54 52 75 33 66 2 17 61 77 80 23 9 84 76 29 51 68 5 16 35 72 71 15 3 20 19 40 74 31 24 34 78 10 57 4 50 60 41 11 28 7 69 47 18 27 73 37 45 22 30 79 59 25 26 53 8 39 58 70 62 38 46 21 63 43 49 83 44 81 82 65 64 6 12 56 42 13 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.34 10 -0.55 12 0.28 13 0.27 14 0.3 16 0.27 17 0.28 19 0.54 2 -0.34 20 0.3 21 0.09 22 0.08 23 0.28 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 0.57 29 0.06 3 -0.34 30 1.02 4 -0.56 41 0.36 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.57 7 -0.57 8 -0.9 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 21 22 24 25 26 27 rings 30 3 3 0 0 0 0 0 1 3