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-1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 1.4301 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 0.6945 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 -1.0970 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 3.4896 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4143 -0.3512 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 1.5436 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 2.5707 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -0.7376 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 -1.1693 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7516 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 4.6305 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 2.8214 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 3.8353 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 3.9605 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 -3.2058 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -3.6955 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -5.0180 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -5.7061 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -6.4234 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -4.9776 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 4.7177 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 5.6919 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -2.1265 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 -0.9088 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -2.1331 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 -2.3892 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -1.3106 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 0.8880 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -0.1920 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -0.5785 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.6559 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 0.5362 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 1.6124 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 0.5994 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0582 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 2.0675 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 1.2663 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 -1.9099 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 3.5675 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 3.6032 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 -0.5852 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 2.4355 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -1.6622 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 -0.0884 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -1.4485 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 -2.7063 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -3.6406 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -2.8816 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 4.6025 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 4.5762 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 5.5936 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 2.9388 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9663 -1.7082 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 -3.8520 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -3.2549 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -3.6807 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -2.9947 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -4.4000 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -4.5797 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -6.7623 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 -5.7246 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -6.3879 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -6.8844 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -7.0779 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -5.4609 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -5.0343 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -3.9306 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 5.7011 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 4.1512 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 4.2631 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 5.7914 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 5.0350 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 6.6802 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 41 1 0 0 0 0 2 34 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 54 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 28 2 0 0 0 0 8 28 1 0 0 0 0 8 35 1 0 0 0 0 8 73 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 M END > 70953569 > 1.4 > 1 83 89 27 45 65 74 14 55 18 87 48 70 64 43 46 26 33 73 88 71 37 66 86 63 50 11 29 54 28 22 56 44 36 21 80 59 76 78 9 58 75 82 2 84 31 23 30 68 6 47 32 3 67 8 81 34 20 41 51 4 72 5 69 53 57 40 49 35 25 19 42 39 60 62 38 7 17 24 13 10 77 16 85 15 12 79 52 61 > 42 1 -0.36 10 0.37 13 0.27 14 0.27 15 0.41 16 -0.14 17 0.41 18 -0.14 19 0.1 2 -0.36 20 0.14 22 -0.15 23 -0.15 25 -0.15 26 0.31 27 -0.15 28 0.72 29 0.37 3 -0.81 30 0.37 32 -0.15 33 0.08 34 0.08 35 0.37 36 0.27 37 0.27 38 0.27 4 -0.87 41 0.28 42 0.28 5 -0.84 54 0.4 57 0.15 58 0.15 6 -0.62 61 0.15 62 0.15 7 -0.62 72 0.15 73 0.4 8 -0.87 9 -0.81 > 16.2 > 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 31 hydrophobe 1 4 donor 1 5 cation 1 8 donor 1 9 cation 4 6 7 8 28 cation 6 16 18 19 22 23 25 rings 6 21 26 27 32 33 34 rings 6 3 10 11 12 13 14 rings 6 6 7 17 21 26 28 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 043AAA6100000001 > 158.1701 > 66.007 > 10290309 65 18052259488885825953 10974685 15 18270958050792830530 11049842 53 17692517919681732771 11093857 51 18050835633553875112 11227688 84 17829621895659068131 11477941 20 18050018971270563612 11763715 3 17904505221557711182 12660671 118 16961531743212626433 13782708 43 17202763825305617047 14117953 113 17684647632493538924 15064981 113 18268139864566123479 15297060 5 17984985895104000801 15705408 1 17759223478253066831 16067690 210 18192998342186660199 24771750 20 17766275372208429023 25223398 141 18342727508090246354 3388396 114 17758405454118190140 4394409 98 18121210974743634253 44344687 77 17399809683674082947 6700243 42 17915206665077689742 > 817.73 14.86 9.9 2.2 17.54 1.57 0.18 0.65 4.14 -16.84 4.05 2.64 0.96 -3.6 > 1706.956 > 464.6 > 2 5 10 $$$$