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1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 0.9693 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -0.0027 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 0.0011 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 1.1690 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 -1.1737 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2899 -0.8743 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 0.8659 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 2.3810 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 1.7479 -2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 3.4983 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -2.3771 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -1.7412 -2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -3.4979 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 -3.0455 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -1.6458 2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -3.0749 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 3.0652 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 3.0445 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 1.6396 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 0.1973 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 -0.2055 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4097 0.3054 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4085 -0.3170 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.4931 -3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 1.2297 -2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -1.4009 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -2.1430 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 1.4095 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 2.1524 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 0.5063 -3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -1.2167 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6978 1.9713 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 -1.9759 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9391 -1.5920 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 1.5808 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 2.5879 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 3.3618 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.8168 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 2.3821 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.6979 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 1.8974 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9742 3.7837 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 3.5226 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 4.2886 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -2.5817 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -3.3585 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -1.8133 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -2.3723 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -0.6902 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -1.8916 -3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -4.2856 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 -3.5226 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -3.7865 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -2.8764 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -3.0012 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 -4.0993 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -1.0016 3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -1.0839 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -2.4992 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9570 -3.5341 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 -2.5637 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 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44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 24 40 2 0 0 0 0 24 52 1 0 0 0 0 25 41 2 0 0 0 0 25 53 1 0 0 0 0 26 40 1 0 0 0 0 26 54 1 0 0 0 0 27 41 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 M END > 3601357 > 1.2 > 1 2 3 > 34 1 0.3 10 0.28 11 0.28 12 0.28 13 0.28 14 0.14 15 0.14 16 0.14 17 0.14 18 -0.14 19 -0.14 2 0.3 20 -0.14 21 -0.14 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.38 4 -0.38 40 -0.14 41 -0.14 42 0.14 43 0.14 5 -0.38 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.38 7 -0.18 8 -0.18 > 10 > 8 4 14 28 29 30 hydrophobe 4 15 31 32 33 hydrophobe 4 16 34 35 36 hydrophobe 4 17 37 38 39 hydrophobe 6 1 3 4 9 10 11 rings 6 18 20 22 24 26 40 rings 6 19 21 23 25 27 41 rings 6 2 5 6 9 12 13 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0036F3CD00000001 > 258.0749 > 40.601 > 10 15 18343019999357338813 10319926 262 18259989279748979573 10554248 39 16343709828657124452 10580692 12 18409730664027933755 10653451 467 18413107259947401205 10677351 27 14924238079224747184 11007060 377 17987783211698631519 12098696 120 18131070481332445496 12128747 34 18338797801665724581 12664476 115 18411416206784784264 13627175 23 16774078479583559670 13751561 76 18131075939064448468 13782708 43 18336838554019502567 13811026 1 18410013234231841393 14040222 383 17967536774271982218 14068700 675 16660647362478013621 14294032 229 16660636320100880974 14856354 85 16660370277158280227 15131766 46 17416390172696177304 15183329 4 15626218026635368896 15320294 125 17095527314504649851 15781502 593 16588603005197001987 15799311 1 15647057049020613795 16096371 109 17632583708324180646 18603816 31 14490479711987308729 18608769 82 18113617872348588230 19611394 137 18410574019907705793 21792965 131 17560506392403059191 21814621 53 18338516330983981105 23522609 53 16227197828040116932 3178227 256 18272928342039712778 3383291 50 17967257507810645875 3504750 166 18041557070218685443 394071 54 17632861910914983078 397830 11 18338797926219776040 4144715 1 18407763637995614945 4169191 19 17275102825542080836 4173938 306 18041544872685015287 4258327 124 16630525172404522493 437795 51 18413387623229137166 5109719 28 17846500301146057926 6009941 240 18261390005569783076 6636735 143 18411138073567326347 6691757 9 17968095288653249677 > 857.4 28.2 3.44 2.42 0.02 0 0.31 0.03 10.46 0.02 0.86 -0.02 0 7.74 > 1789.782 > 496.3 > 2 5 10 $$$$