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C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -0.1491 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 5.7870 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 4.4428 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 4.7027 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -0.4296 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -2.2724 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -1.7974 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -2.9092 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -2.0204 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -4.1967 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 1.8368 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -3.3767 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -4.5195 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -2.2129 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 -1.3408 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4763 -0.5392 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 -0.4638 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 0.0303 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 -0.2648 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.6925 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -0.5221 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 1.6697 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -2.4991 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.3670 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 2.0895 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 2.6506 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 1.1923 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 2.8027 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7357 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -2.3674 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 0.8107 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -0.8915 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 5.8724 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 5.7585 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 6.7055 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 4.3328 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 3.6116 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 5.3552 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 4.6229 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 3.9697 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 5.6881 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 0.3186 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.3104 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 -2.5857 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -3.1238 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -1.1910 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 -5.0263 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 -4.0868 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -1.1480 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 1.6985 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 2.8975 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 1.2353 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -4.6953 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -5.4447 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -3.5125 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -3.4149 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -2.1581 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -3.2530 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1012 -0.3828 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3997 0.7155 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 0.0540 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 -1.1953 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8139 0.5007 -3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 26 2 0 0 0 0 6 35 1 0 0 0 0 6 37 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 8 34 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 2 0 0 0 0 36 38 1 0 0 0 0 36 79 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > 56589237 > 1.2 > 9 157 35 54 41 150 116 65 10 156 105 16 109 127 102 71 141 51 29 151 96 121 63 114 50 113 68 103 1 75 132 142 97 44 6 122 67 91 98 22 107 136 152 56 18 112 52 33 34 39 140 93 5 24 47 133 77 134 27 73 90 28 31 11 85 74 78 145 135 146 123 125 137 60 86 148 62 129 17 26 95 25 30 87 38 64 124 88 106 131 130 84 23 149 45 81 40 143 7 83 20 120 99 57 126 70 92 12 104 14 61 144 94 154 76 111 37 46 72 147 110 58 36 43 108 15 100 13 138 80 155 2 119 128 32 66 55 139 8 21 69 82 53 117 19 115 42 101 79 118 48 49 89 3 59 153 4 > 36 1 -0.56 11 0.28 12 -0.03 13 0.06 14 0.42 15 -0.29 17 0.57 18 0.66 2 -0.43 20 0.06 21 0.3 25 0.14 26 0.57 27 -0.28 28 0.14 29 -0.29 3 -0.57 31 0.28 32 0.14 34 0.48 35 -0.04 36 -0.15 37 -0.04 38 -0.15 39 0.18 4 -0.57 45 0.15 5 -0.57 6 -0.28 66 0.15 69 0.37 7 -0.47 79 0.15 8 -0.73 80 0.15 9 0.2 > 13 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 4 16 22 23 24 hydrophobe 5 6 35 36 37 38 rings 6 1 9 11 12 14 15 rings 6 27 28 29 30 32 33 rings 6 7 9 10 12 13 17 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 035F7BB500000009 > 80.5421 > 55.845 > 10032420 55 17313944104806867793 10190108 129 17257961203084927056 11331351 85 18058449803436993793 11513181 2 18194683889654780639 12422481 6 17608622222939168457 131258 43 18128842797458849740 14068700 675 18131069282134100227 14790565 3 17327180356094506065 15081414 286 18409732880347519002 15420108 30 17618778507024610680 15664445 248 18410014373094942506 16067689 391 17763447432012396407 21223535 225 18267581300781944301 23536364 44 18117835508790364967 23559900 14 18408320016870087203 24771750 20 17755037615357464548 25223398 141 16372664303185040037 376196 1 17830169465349595144 38695281 34 17691411128295060912 5081480 168 18259981596142372631 508180 173 18115870707497727721 5265222 85 17252038615061608212 > 757.42 12.46 7.06 1.9 15.44 7.42 0.65 -12.74 2.53 -11.07 0.75 1.52 -0.28 1.92 > 1599.87 > 421.6 > 2 5 10 $$$$