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1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 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 4.672 -6.8737 -8.1141 7.3677 6.4283 -2.771 0.8697 3.9705 2.4054 2.6865 0.0523 -0.803 -0.838 -1.9741 -1.9397 -3.8835 -5.0097 2.039 3.5481 -5.4306 -5.6314 4.3102 3.109 4.8551 3.824 5.5962 3.9426 -6.4733 -6.6743 5.5007 -7.0952 4.5597 6.2159 5.7446 -7.3492 -8.3965 -8.6959 7.7793 7.4161 -8.9395 0.7005 -1.24 -0.1979 -0.2415 -1.2731 -1.5725 -2.61 -2.5411 -1.5232 -3.5479 -4.3164 0.5697 -4.9389 -5.3174 4.2439 5.5833 2.6121 2.3359 4.6413 3.2884 6.1666 6.3047 -7.111 5.829 4.2053 -6.5036 -7.7913 -7.9625 -9.2173 -9.4883 -9.1722 -7.972 8.003 7.0561 8.7137 7.8769 8.1936 6.9569 -9.4135 -8.1402 -9.6889 -4.4106 0.9936 -1.3935 1.69 3.8746 -0.3059 0.0735 -1.9821 -0.9633 1.3311 -1.1217 -1.2644 -1.0669 -0.0486 -0.2385 0.6396 0.1016 0.1485 -0.8487 0.8012 -1.0968 0.3147 -2.565 -2.9337 1.4112 -3.7809 -3.4335 0.3023 -1.5956 0.4101 -0.8961 2.5933 1.6034 2.6961 2.3226 2.6389 -2.624 0.5219 4.0528 4.0489 -2.0014 -2.272 -1.1769 -0.8256 -2.0606 0.9727 -0.1374 -0.4602 0.7682 1.6236 0.8188 0.9201 1.73 -1.6495 -3.578 -2.4143 -1.7788 -3.1738 -2.8274 -3.9612 -4.5666 -3.1769 -2.5308 -0.4632 3.4597 3.0146 2.4295 2.5095 1.9147 -2.8705 -2.5262 -3.4453 -0.3063 0.2432 0.7704 5.0345 3.2866 4.0196 4.1868 4.7897 4.2493 -1.933 -1.8774 -1.1784 -1.5401 -0.1037 2.0702 2.0915 -0.7041 0.7008 1.3816 2.1744 0.9138 3.4174 3.2768 0.8611 1.9799 1.1379 1.3587 -0.0019 0.007 1.4882 -0.0613 -1.7386 -0.0178 0.6692 -1.0458 -2.6744 -0.7738 0.7076 -0.8026 -0.4235 0.6341 -0.82 -0.1007 -1.672 -2.7287 -0.7517 -2.2488 0.9095 -2.5814 2.2782 0.8983 0.0043 4.3057 3.5882 3.2708 4.1665 -0.0286 0.7245 1.6258 2.9744 2.5605 -0.2712 2.3699 0.6261 0.6159 -2.3186 -1.2541 -3.2639 -3.3755 -0.5405 -1.6257 1.0406 -1.3541 1.1906 -1.7567 -0.6728 -3.7274 -2.6608 -1.4662 0.2298 -0.7842 -1.5675 -3.0229 -2.7629 0.7699 0.8291 1.9026 -1.6043 -2.6836 -3.3535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041992480000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.0071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.089 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17416132676390089122 10677351 27 16845859009877371391 11135926 11 18058471922740205618 11456790 92 7853578985305126076 11475781 23 17676488332696173395 11973864 48 18264224667660401715 13627175 4 15697996349827225415 15183329 4 17846786225772281387 15684393 108 18060138765272537911 1577012 14 17845947246807706259 17134984 74 17775005717164965978 19304671 126 18261949640262262365 21033648 29 16588030087146303697 23522609 53 17129896930589907305 24771293 8 17313098666396758333 3103668 31 17411057653392911806 3178227 256 8790610261228590904 3918712 181 18040702672021525529 44880568 143 18260546702491148973 4756326 101 18336814408082942064 5470011 282 18343582958771275327 5937810 71 18407759232182297057 6058803 2 17128773144286976584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 768.93 29.72 4.79 3.07 39.28 0.91 -0.53 16.61 22.72 -5.85 3.64 2.54 -0.36 7.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1635.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 427.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 10 33 24 50 46 58 23 48 12 66 47 39 36 56 52 28 65 41 60 42 31 38 43 20 4 55 45 51 16 34 61 29 53 7 64 19 22 49 1 32 25 30 37 35 59 13 27 17 63 8 9 15 57 21 40 6 2 26 18 67 11 5 62 14 54 3 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.28 27 0.28 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.08 35 0.28 37 0.28 38 0.28 39 0.28 4 -0.36 5 -0.36 52 0.4 53 0.15 54 0.15 6 -0.81 63 0.15 64 0.15 65 0.15 7 -0.87 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 6 cation 1 7 donor 4 7 9 10 18 cation 6 1 8 23 24 26 27 rings 6 17 20 21 28 29 31 rings 6 22 25 30 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings 40 0 0 0 0 0 0 0 1 4