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-0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 1.2343 0.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0019 -0.8782 1.2117 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2043 -0.5039 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -0.1163 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6054 1.2693 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -1.3865 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -2.6410 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -1.4229 -0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3027 -0.0512 1.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2139 -2.3705 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 -0.0781 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9524 1.0295 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 3.5214 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 1.1304 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 -0.9029 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6500 0.9425 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 4.6068 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 1.1698 2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3001 -1.0223 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 -0.3789 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6035 2.1130 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 0.0509 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.3861 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -0.6931 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.8798 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -2.2928 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -0.0401 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -2.4303 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 2.3151 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 2.1351 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 1.6861 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 1.5724 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -2.7041 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -3.5010 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 1.3123 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -0.7977 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 0.4296 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -1.3263 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -0.4791 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 0.6935 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 2.2448 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.6055 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 -2.3481 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.2941 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -3.5524 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -2.7084 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -1.4687 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1326 0.9865 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -4.2683 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.5922 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -2.7142 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 -2.9840 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.0224 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4268 -1.0509 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0329 0.0790 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4363 1.9959 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7190 1.0385 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8846 0.9624 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 4.3345 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 5.5354 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 4.7706 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 1.2507 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 2.0442 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 0.2708 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5800 -2.0764 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8487 -0.5690 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5611 -0.4932 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0992 -0.5164 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0126 -0.4052 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7396 -1.2373 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0618 2.0455 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4058 2.1319 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0665 3.0656 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 69 1 0 0 0 0 2 21 1 0 0 0 0 2 33 1 0 0 0 0 3 24 1 0 0 0 0 3 34 1 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 29 1 0 0 0 0 5 75 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 44 1 0 0 0 0 14 25 2 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 27 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 36 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 M END > 10348156 > 1.2 > 1 3 6 5 4 2 > 26 1 -0.68 10 0.14 11 0.14 14 -0.28 17 0.28 2 -0.43 21 0.42 24 0.28 25 -0.29 28 0.28 29 0.28 3 -0.43 33 0.66 34 0.66 35 0.66 37 0.06 38 0.06 39 0.06 4 -0.43 5 -0.68 6 -0.57 61 0.15 69 0.4 7 -0.57 75 0.4 8 -0.57 > 13 > 13 1 1 acceptor 1 1 donor 1 30 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 40 41 hydrophobe 5 9 10 13 18 19 rings 6 11 12 14 16 21 25 rings 6 12 16 20 24 27 28 rings 6 9 10 11 14 15 17 rings > 41 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 009DE67C00000001 > 123.4638 > 66.062 > 10050765 1 18123762112508183618 10816530 90 18261681475795345244 11181472 205 16298664971670513989 11386260 185 18341611533842950965 11607047 74 16844428604703950160 11621639 179 18260833739218685700 12166972 35 17988652886778212016 12236239 1 17346602967496073227 12838862 33 18411415103621923158 13140716 1 18120091942920968970 13811026 1 18342453725194318784 14117953 113 18410008840480694197 14400156 96 16916772038207143520 15328829 1 17489575763249100551 15439362 3 18121791788262156988 1577012 14 15357699695342194043 15840311 113 17489864956060664584 16728433 281 17387406845221546581 18681886 176 18343586239419499138 21033648 29 17458621246715130807 21133410 127 17756989274156872701 21792934 111 18263912281286401570 21859007 373 17895178992644205453 22311459 1 18411709763531229474 23559900 14 18343304807207572386 23576562 1 18337679727279103215 24771750 20 18049464800910927100 249057 3 18272376377331103798 335352 9 18412269428398691430 350125 39 18409738382142167507 3633792 109 18342454821054434057 4093350 32 16988572294920908974 4760202 170 18341036455571921893 9831232 110 18408327695802535854 > 796.81 24.78 3.63 2.01 40.25 2.71 0.25 4.37 14.75 -3.71 0.03 0 0.14 4.01 > 1652.752 > 452.4 > 2 5 10 $$$$