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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 11 14 43 1 1 10 1 9 13 44 1 1 12 6 24 23 47 2 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 0.07 3.7367 3.6499 -2.3196 -3.5526 2.9793 0.5391 -1.3254 2.1516 0.8082 1.957 4.279 -0.1046 2.9965 1.5189 2.8224 1.0198 -0.2886 0.162 1.7699 -0.5638 1.3874 4.6462 5.3386 0.6682 -1.2645 2.9097 -1.7692 2.1687 -1.3508 -2.4986 -2.475 -2.7226 3.6719 3.3023 -3.4469 -4.0335 -3.9839 -5.157 -5.1074 -5.6941 -6.8951 2.7075 1.0246 0.9744 1.9754 4.2098 -0.3479 0.3797 2.5952 4.0287 3.0347 -0.7229 0.0787 5.5969 4.7567 5.609 5.0202 6.2606 0.0632 1.7104 0.3114 -1.0877 3.2148 -1.9693 1.8971 -1.1661 -2.314 -0.565 -3.2292 -3.6698 4.5516 3.8927 3.9291 -3.6183 -3.5264 -5.6055 -5.5144 -6.8756 -6.937 -7.8061 -1.4563 2.1474 0.8749 -1.5808 -3.2328 0.1116 2.2814 -3.6403 -2.0373 -2.5494 -0.9502 -0.1866 -3.1939 -3.2051 1.6147 1.3304 1.3768 1.9539 -1.3339 0.6849 2.5002 -0.5857 0.8581 -0.2621 2.7458 2.0741 1.3163 3.1455 -1.1858 -5.0128 -2.8573 2.7166 3.2418 0.6991 -0.5519 -0.7576 -0.2494 -0.444 0.5722 0.3777 0.8857 1.7643 -1.5918 -3.2927 -0.4831 -1.3796 -1.155 -2.4741 -4.0473 -3.6125 -2.9005 -4.0161 -0.7833 -2.324 0.5857 1.8723 0.7124 -0.8996 -0.6913 2.0925 2.7186 3.7775 1.6726 2.299 3.5601 -2.1617 -5.7045 -5.2543 -5.1202 2.8052 3.7359 1.1965 -1.0346 1.5295 -0.4905 -0.8158 0.9608 0.6178 2.3596 2.4699 1.1578 -0.622 0.7271 4.196 0.8078 -0.2457 1.5378 0.9786 0.3877 0.5215 -0.0587 1.6057 2.128 0.9845 1.0455 0.2802 0.847 -0.9941 -1.064 -2.0396 -2.0331 0.1893 -2.5168 3.1799 1.0363 2.3471 -2.0769 -2.5606 0.4881 -3.5211 -0.135 0.2668 -1.7941 -0.5287 -3.5506 -4.0299 0.7182 1.8773 -0.5305 1.7877 -0.62 0.5392 0.444 -0.3107 -0.8373 1.5065 2.6147 2.6355 1.773 1.4703 1.9788 1.2336 0.3102 -2.3756 -2.5047 3.6521 2.7906 0.6206 0.2054 1.4451 2.981 2.6693 2.4045 -3.0707 -2.2065 1.4704 -3.9175 0.692 -0.5908 -0.8877 -2.5715 -0.3282 -3.9482 -4.8032 4.8587 2.852 -1.4435 2.6981 -1.5986 -0.4753 1.2808 0.451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396556D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.5565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17627543482217656837 11135609 12 17604150307591151005 11421498 54 16445331232775725741 11513181 2 18198039414053236982 11578080 2 16845301573991713486 12156800 1 18409177610460021070 12422481 6 18261660511231415457 12633046 712 16516815943455445283 12633257 1 18340198682933623865 13165054 342 18189618422600795892 133893 2 15936422143211522878 13726171 33 17903391373498601061 14004853 49 18189916235306182793 20764821 26 18261385681080833911 22223350 30 18339378430021995651 24941158 1 16629395835901571588 3052486 1 18190755304116054519 392239 28 18126259987813785203 513532 50 17846222133156988703 550186 7 16755511327289238296 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 10.27 4.67 3.71 10.8 4.16 -1.15 -2.42 4.18 2.34 0.2 -6.55 -1.24 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1772.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 450.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 24 5 86 40 88 9 89 69 57 56 45 3 22 49 84 85 75 15 41 90 60 68 28 26 63 12 91 39 94 36 21 54 59 55 83 51 32 81 47 72 14 35 92 61 70 76 7 16 50 80 29 62 10 65 31 8 6 87 74 67 4 82 27 19 20 23 17 33 38 73 25 48 30 77 93 52 71 43 79 34 42 58 53 11 13 44 37 18 64 66 46 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1