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C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.1364 -1.3955 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2494 -0.8781 -0.2557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9654 -2.8364 -3.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -2.9327 -3.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -1.1532 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -0.7346 0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8975 -1.6680 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 0.5551 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.7330 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 0.5869 -0.6521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0285 0.6439 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -1.7684 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 1.1957 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 0.7537 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 2.5121 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 0.1648 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 0.1017 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 3.6088 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -4.0319 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 3.7163 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 5.0087 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 5.5986 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2941 -0.0402 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 -0.5665 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 2.4696 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 -0.7841 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 -2.0256 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -2.3400 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 -1.3025 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 0.5167 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 0.7134 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 0.3403 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3522 -1.3619 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 1.6769 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 2.1387 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 1.8269 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 1.1502 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -3.0038 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -1.7800 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -2.3107 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -3.2886 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -0.4696 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 -2.0073 -3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 -3.7615 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -3.9187 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -2.1720 -3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -2.2059 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.5837 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -0.6334 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -2.7622 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -1.5538 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 1.0929 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 2.2344 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 1.8241 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 2.6478 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 2.5932 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1343 0.3670 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3282 0.6110 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 -0.9209 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 0.5670 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 0.2133 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 -0.9714 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -5.0317 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -3.9042 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -3.9305 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 2.9640 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 5.4544 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 6.5635 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 27 2 0 0 0 0 3 32 1 0 0 0 0 3 39 1 0 0 0 0 4 32 2 0 0 0 0 5 31 2 0 0 0 0 6 38 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 60 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 69 1 0 0 0 0 27 29 1 0 0 0 0 28 33 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 35 38 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 41 1 0 0 0 0 40 86 1 0 0 0 0 41 42 2 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 M END > 60160236 > 1.2 > 14 64 145 166 57 88 34 54 85 76 104 124 95 154 110 173 46 118 31 175 167 56 42 27 172 132 53 160 78 164 62 142 10 63 174 111 123 15 131 91 108 156 18 136 117 75 41 11 140 29 16 151 157 52 99 130 48 9 161 45 5 71 49 97 147 98 20 144 80 105 125 73 17 96 1 139 120 158 83 170 101 37 25 55 149 26 39 58 171 100 133 86 92 137 115 84 21 28 65 146 90 68 24 38 163 114 94 150 50 51 13 47 87 22 107 40 169 168 106 152 112 128 19 77 177 121 134 23 35 138 103 141 32 44 129 122 143 126 3 33 165 61 153 79 119 59 116 30 155 69 81 93 72 109 66 2 113 43 102 70 8 82 36 135 74 162 176 89 12 6 159 148 67 4 7 127 60 > 38 1 -0.56 19 0.3 2 -0.57 20 -0.19 21 0.38 22 0.2 23 -0.2 24 -0.2 26 0.06 27 0.57 28 -0.03 29 0.06 3 -0.43 30 0.42 31 0.57 32 0.66 33 -0.29 35 0.48 38 -0.04 39 0.28 4 -0.57 40 -0.15 41 -0.15 42 -0.01 5 -0.57 6 -0.28 60 0.37 61 0.1 63 0.1 64 0.1 65 0.1 66 0.1 7 -0.73 73 0.15 8 -0.47 86 0.15 87 0.15 88 0.15 > 14 > 14 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 34 36 37 hydrophobe 5 6 38 40 41 42 rings 6 1 21 22 28 30 33 rings 6 10 11 12 16 17 18 rings 6 8 22 25 26 28 31 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F8EC0000000E > 107.4108 > 83.588 > 10010297 198 17974292015142321499 10940486 97 17988072426533294823 12788726 201 18265324028283131777 13617811 41 18333444339791148816 13782708 43 15697422468918649007 13911987 19 18188480282242420223 14114206 34 18263063509596196887 14394314 77 18336268964131401177 14840074 17 18342462517261184497 14910302 57 17704067366050479566 14955137 171 18336272353023810129 15001296 14 18271800259572182356 15183329 4 17989488515219649738 15276724 80 18338801100269556433 15361156 5 18271529805407687172 15444296 121 18412549834371767211 15575132 122 18265335010435639341 15968369 153 18410856585826767208 16067690 210 18409164407287545270 16628084 112 18264764359885398771 19319366 153 17749380438722304027 20587220 46 15758764437138810751 21716022 299 17336728481300647575 23576562 1 18267006428062724021 3388396 114 18192159415780167964 6371009 1 18113898265611166804 6608658 132 18411129217080387957 70251023 43 17624122107671268375 > 819.16 16.43 5.36 2.39 19.02 7.71 -0.83 -3.2 -4.75 -5.62 -0.94 -0.61 -2.26 -2.05 > 1779.772 > 436.2 > 2 5 10 $$$$