51166987 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 21 21 23 23 24 25 25 25 26 26 26 28 28 28 13 17 9 19 10 28 22 14 17 22 25 41 27 11 12 15 10 16 11 29 16 30 14 20 21 18 31 32 18 27 22 33 34 23 35 24 36 24 37 38 26 39 40 42 43 44 45 46 47 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 8 31 18 17 27 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 -3.9923 3.0558 2.3039 5.532 -2.4115 5.1425 -5.7669 -0.9385 1.7475 1.37 0.027 -0.5611 -3.2886 -2.4694 -2.3538 0.782 -3.1696 -3.3568 3.3879 -3.4499 -1.7886 4.8015 -2.765 -1.9447 6.4355 6.5266 -4.6901 1.8348 -0.3246 -1.2943 -2.5784 1.0623 2.709 3.3167 -4.0888 -1.145 -2.876 -1.4197 6.5806 7.2089 4.4586 5.7526 6.3956 7.503 1.1684 1.3816 2.71 -0.8189 1.1757 2.7225 0.4935 -0.4958 -1.7726 2.526 2.1373 1.4959 2.2719 2.5925 1.3614 -2.2327 -1.8589 2.4754 1.0406 0.1421 1.542 -0.2113 -3.5758 -2.8671 -0.4291 -4.5537 -4.2062 -2.2531 -2.3257 2.1144 3.5096 3.1911 1.009 3.5402 0.4443 -0.7869 -0.58 -3.8545 -2.6067 -5.5993 -4.9805 -3.245 -1.584 -2.4594 -2.9847 -1.3386 -2.7145 2.9366 4.4464 3.7813 1.0966 0.9966 -1.1874 0.1685 -0.9157 0.5168 -0.3015 0.396 0.7921 -0.3039 -0.5019 1.4919 0.4045 -0.665 0.1866 1.6899 -0.0546 -0.0045 1.0156 0.781 -1.3815 0.5195 0.0554 -1.0121 0.0875 -1.4228 -0.1672 -2.2805 -1.3363 2.2131 0.1793 2.5539 0.3732 2.045 1.6135 -2.217 0.3304 -1.5648 0.5266 0.4793 0.8212 -1.8302 -1.8782 -1.7278 -2.9343 -1.9387 -2.8801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030CBF0B00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.2632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.756 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16121069461629929378 10391435 84 18271799100448126906 107951 10 17895756184835449803 10928967 22 17551239887864289182 10940486 97 18334298656115268836 11524674 6 17774147999031023623 117089 54 17975707399718661530 12553582 1 17474102580808480027 12633257 1 15768935821458196536 12643181 29 18339637837873042314 13402501 40 18058729083485144486 13726171 33 17769126722859774073 14251757 5 18341046333236657898 14866123 147 18413385458782183795 15439362 3 17689714157064175281 15537594 2 17760662760000580251 16719943 64 18268424633867294851 17492 89 18264770046094830226 17909252 39 18123192578606709872 18603816 31 17702642381621652238 20775530 9 18122894589054010370 23379529 103 18410858810609094642 23559900 14 18271794740328802248 2818148 4 18050011292196189691 3383291 50 18342448232517105867 3388396 114 14085420237620244262 340366 18 18261111855161718341 3737641 26 17905052808386759971 4017518 198 18128248996048842895 44062 13 18411981373057491818 44880168 125 17201383963897971750 463206 1 18410011009997951642 513202 73 18261965158343093971 5265222 85 18340204072938504624 56633871 153 18126570248273918715 7970288 3 17690560114543063067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 12.69 5.87 1.47 19.57 4.32 0.3 7.22 0.49 -3.92 2.13 0.75 -0.43 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.687 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 5 110 80 106 114 50 63 89 26 71 101 51 60 119 33 7 27 64 100 30 23 92 81 91 85 75 3 18 99 65 117 120 68 95 28 74 116 82 112 67 56 97 21 58 103 86 96 70 111 109 61 35 13 48 87 59 32 29 55 83 108 107 72 62 88 98 118 102 77 49 10 105 44 1 79 15 42 6 57 113 24 40 2 54 37 93 122 36 39 94 46 41 9 76 11 20 25 34 12 47 121 45 84 19 22 78 69 73 53 14 16 4 38 52 17 115 90 104 31 66 43 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 0.04 14 0.23 15 -0.18 16 -0.15 17 0.33 18 0.11 19 0.34 2 -0.36 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.3 27 0.49 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 41 0.37 5 -0.57 6 -0.73 7 -0.56 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 13 14 17 rings 6 13 14 20 21 23 24 rings 6 8 9 10 11 12 16 rings 28 0 0 0 1 1 0 0 1 2