60387102 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 18 18 20 20 22 22 23 24 24 24 25 25 25 9 16 17 24 19 21 6 19 41 21 42 8 9 10 12 26 27 11 14 28 15 29 30 31 32 17 18 19 15 33 34 21 35 36 20 22 37 23 38 23 39 40 25 43 44 45 46 47 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 3.0065 -3.1934 -2.4304 0.4983 -1.7106 -0.4214 5.0676 4.6897 4.2144 6.2893 4.5829 3.6655 -4.0286 6.6579 5.8047 1.9596 -4.2419 -5.1152 -2.6521 -5.5418 0.6173 -6.4152 -6.6286 -3.0686 -1.6059 4.2931 5.5778 6.9642 3.9628 4.0528 3.4284 2.7319 7.6096 6.0952 2.0261 1.9766 -4.9709 -5.7247 -7.2614 -7.6408 -1.9117 -0.2913 -3.4653 -3.6316 -1.4767 -1.0314 -1.181 0.0991 -1.4051 2.2894 -0.8802 0.7239 1.1973 -0.69 -2.1098 0.3539 -0.4133 1.6746 -2.6343 0.7824 0.9074 1.9514 1.0151 -0.5635 1.6281 1.3365 -1.0638 0.3191 1.1279 -0.218 -2.5285 -2.8997 -2.2039 -2.7535 -1.2155 2.5183 -2.5798 -3.6806 -2.064 1.1231 2.9799 1.4642 1.7995 2.681 -2.1076 1.7866 -0.6069 -0.0355 2.1886 -2.3009 -3.3683 -3.7762 -2.0689 -3.1177 -0.9674 -0.3515 0.995 -1.0211 -0.5525 -0.5389 -0.0041 -0.2706 -0.3615 0.6094 -0.1056 0.7315 0.1694 0.8653 0.5079 -0.7274 -0.1281 0.3923 0.2521 -0.2026 -0.7845 0.3177 0.0202 0.518 0.6371 -1.2892 -0.2414 0.8957 -0.3934 1.7547 0.5138 0.6958 1.3421 0.7015 0.2727 -1.4928 0.6201 -0.4425 0.4895 -0.0402 -1.1948 -0.3638 1.5153 0.0966 1.2783 1.0593 -0.348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03996F1E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.217 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17989201582088858552 11045977 3 18272652380714554080 12596602 18 18273495659051623816 12616971 3 16878226458401747526 12838862 33 18337378389028311085 13533116 47 18410294671002434210 13668630 136 13479130173289607200 14251764 18 18410011061041693398 14341114 176 18413111649678323244 14394314 77 18410295775115478433 14840074 17 17313103046762135779 14844126 61 18266742574830854627 15001296 14 18186518817285031354 15183329 4 18259706696370155879 17857418 61 18335419062842731270 1813 80 16805326574306844598 20511986 3 18409438185524605735 21130935 74 18272092669272222287 21859007 373 17678167197000626813 22061861 79 13767922421241715768 23559900 14 18341325712601689369 3383291 50 18114468971954097155 3633792 109 18261098648695802837 3663271 9 18272653424212135833 404807 14 17190676580233007015 4073 2 18261678185554601162 4340502 62 18410008836939710806 5104073 3 18340779147821330267 67856867 119 18338801246372810909 7226269 152 18272090483566151697 9981440 41 18408895035956508003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.05 19.3 2.76 0.89 2.98 1.62 0 -3.09 -3.48 0.27 -0.68 0.39 -0.03 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 59 3 12 22 40 19 45 9 39 36 47 46 28 15 44 14 27 54 43 51 55 49 29 52 24 33 25 42 16 32 30 38 37 31 17 53 23 13 18 41 35 26 7 11 50 34 21 8 1 58 57 10 5 20 4 48 6 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 -0.15 11 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.34 17 0.08 18 -0.15 19 0.54 2 -0.36 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 0.28 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.37 5 -0.43 6 -0.43 7 -0.14 8 0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 13 17 18 20 22 23 rings 6 7 9 10 11 14 15 rings 25 0 0 0 0 0 0 0 1 4