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1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -5.9635 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -4.3566 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 -2.5271 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4076 -2.4652 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -3.9355 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1830 -3.8735 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2309 -4.6711 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -0.4279 -2.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 0.5039 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 2.4296 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 0.2159 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 1.4255 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.5373 -2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 3.7600 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 1.7634 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 0.5304 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 2.5288 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 3.0902 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 4.0715 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 1.5729 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 3.4469 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0357 2.8402 0.4134 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8952 2.0433 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 3.9816 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 1.4648 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 0.2995 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 0.0191 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6849 0.9808 2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -2.5252 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.8726 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -3.4828 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -4.0594 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -4.8467 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -3.5474 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -2.7530 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -4.1079 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -5.7165 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -6.2361 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -1.9821 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 -1.6033 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -6.5162 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -6.6655 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -5.1924 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -4.8699 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -3.8364 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -3.6188 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -2.5788 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -2.0071 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0427 -1.8941 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9623 -2.5122 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -3.8790 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 -4.5026 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7709 -3.8137 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1425 -4.3973 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7082 -4.8566 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 -5.6498 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -0.7544 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 3.5681 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.1226 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 4.5344 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 0.9827 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 5.1022 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.6789 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 3.0639 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 4.9183 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7085 4.1297 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6586 3.7577 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 -0.3360 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 -0.8466 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 45 1 0 0 0 0 2 48 1 0 0 0 0 3 20 1 0 0 0 0 3 36 1 0 0 0 0 4 28 2 0 0 0 0 5 36 1 0 0 0 0 5 42 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 36 2 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 41 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 59 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 33 1 0 0 0 0 13 37 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 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 21 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 25 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 26 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 27 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 32 35 1 0 0 0 0 33 37 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 39 2 0 0 0 0 34 80 1 0 0 0 0 35 38 2 0 0 0 0 35 81 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 82 1 0 0 0 0 40 43 2 0 0 0 0 40 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 43 45 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 88 1 0 0 0 0 47 48 2 0 0 0 0 47 89 1 0 0 0 0 M END > 20801162 > 1.6 > 1 24 121 91 106 59 103 124 123 14 109 68 95 105 28 74 114 50 26 75 127 83 44 87 54 9 67 16 76 90 23 40 111 8 65 98 41 99 84 11 80 122 21 66 73 22 88 93 35 125 48 37 36 55 20 96 4 46 97 89 53 38 27 112 49 32 92 60 33 71 102 113 30 69 117 6 15 100 2 72 78 51 18 7 39 57 25 42 63 52 56 61 19 77 116 82 108 45 10 110 58 120 94 79 119 81 101 3 64 5 29 104 34 107 12 70 118 86 43 47 85 62 126 13 17 31 115 > 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 20 0.28 28 0.71 29 -0.24 3 -0.43 30 -0.15 31 -0.15 33 0.44 34 -0.15 35 -0.15 36 0.87 37 0.11 38 0.09 39 -0.15 4 -0.57 40 -0.15 41 0.63 42 0.56 43 0.14 45 0.04 46 -0.15 47 -0.15 48 0.16 5 -0.43 59 0.37 6 -0.43 7 -0.57 77 0.15 8 -0.02 80 0.15 81 0.15 82 0.15 83 0.15 88 0.15 89 0.15 9 -0.57 > 16.4 > 13 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 4 acceptor 1 9 acceptor 3 19 21 22 hydrophobe 5 12 29 30 31 32 rings 5 2 45 46 47 48 rings 5 8 13 37 40 43 rings 6 10 14 15 16 17 18 rings 6 20 23 24 25 26 27 rings 6 30 32 34 35 38 39 rings > 48 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 013D668A00000001 > 70.8573 > 66.065 > 10677394 353 18408039628652594602 11963148 33 18337120029080031503 12717326 69 18408886209191351342 131258 38 18116728325839575239 15347590 135 17988363766459137897 16994733 274 12823297922286312792 32027 91 18120944906499741301 4144715 1 18126011464027278697 4756261 7 18409719682213809290 50009960 94 18116145567686907375 5104073 3 17915756266875089345 > 932.53 24.71 9.34 3.16 26.07 10.75 0.4 5.64 27.32 3.59 0.61 -7.52 0.98 5.45 > 1978.134 > 525.5 > 2 5 10 $$$$