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0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 -1.3776 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 -2.0950 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -2.2461 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -4.5177 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -0.4082 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 -1.0975 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 0.3841 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 1.2996 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -5.6789 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -4.8787 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -0.2435 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.1009 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -0.4352 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 0.2535 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.2826 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 0.0617 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 0.2203 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.1052 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -0.5045 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 1.2363 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 0.4659 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 3.0570 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 5.9797 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 5.3640 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 2.4882 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 4.1941 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 6.2622 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 4.5586 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 2.7806 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 3.3971 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -3.6052 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 5.7086 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 4.9255 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 4.0266 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 4.5081 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -2.4394 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -3.3643 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -1.4716 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -0.3190 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -2.1820 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 -3.3024 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -4.3726 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -0.1449 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 0.3518 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -1.2760 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 -1.4830 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 1.2167 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -5.7694 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -5.5669 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -6.6272 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -5.0571 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -5.7840 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -4.0722 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 0.2479 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.6943 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 0.4955 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.4142 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 1.7305 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 -1.2371 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4284 1.9243 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 41 1 0 0 0 0 5 22 2 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 11 39 1 0 0 0 0 11 41 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 25 31 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 2 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 74 1 0 0 0 0 33 35 2 0 0 0 0 33 75 1 0 0 0 0 34 36 2 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 M END > 46902664 > 1.4 > 1 75 46 96 101 91 135 90 3 153 118 18 79 19 146 150 2 36 143 122 110 107 85 145 48 136 149 39 154 132 109 62 81 40 7 139 27 152 60 33 88 52 106 35 51 102 141 117 65 148 111 13 116 147 70 137 121 114 151 54 94 142 41 4 67 55 83 64 133 128 71 129 123 14 44 130 87 10 21 97 43 82 93 115 100 66 45 22 125 76 140 49 17 86 68 63 29 57 77 61 113 59 31 138 34 58 127 12 50 103 89 30 38 126 104 28 53 5 124 69 131 74 24 16 26 73 8 78 105 42 80 32 95 92 47 20 112 6 119 99 84 9 134 72 15 144 23 120 25 108 56 37 11 98 > 37 1 1.33 10 -0.23 11 -0.62 18 0.42 19 0.26 2 -0.19 21 0.11 22 0.57 23 0.3 25 0.5 26 0.48 27 0.05 28 -0.3 3 -0.65 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 38 -0.15 39 0.16 4 -0.65 40 -0.15 41 0.5 5 -0.57 6 -0.85 67 0.15 7 -0.66 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.31 80 0.15 9 -0.42 > 11.2 > 10 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 24 29 30 hydrophobe 5 8 9 10 27 28 rings 6 11 37 38 39 40 41 rings 6 12 13 14 15 16 17 rings 6 31 32 33 34 35 36 rings 7 1 6 7 18 21 22 23 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAD8800000001 > 84.692 > 50.768 > 10006869 2 18122619449865867085 10290309 65 17758683243454557456 10815517 723 18410573985758749588 10816530 145 18115019835383581004 12104220 1 18334855043853903368 12522641 24 16035505367873589697 12608794 3 18122937423221186195 12633046 712 17901949969588745830 12788726 201 18336811044869489754 13165054 411 17765148372368122136 13383661 66 9502934546248986155 14725015 67 18337959008456102369 14856354 85 18337680840282664230 15264996 142 18263667146107331552 15361156 5 18199190758257983260 15444296 121 18264216962155762114 16112460 7 18114177506835820634 16114785 44 18411978040194148182 19311894 1 18191023602619145098 20766409 102 18191026914804308636 25019877 29 16917077680890423717 3388396 114 18267286657098134437 4015057 19 17906157804988680854 42626532 9 17974859668116288490 57527306 92 18408881833421692397 57527573 199 18190757344927347913 > 792.84 14.33 7.72 2.2 36.35 2.55 -1.33 4.66 2.48 -7.42 2.73 -1.5 -1.85 -1.12 > 1666.789 > 449.8 > 2 5 10 $$$$