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-1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -4.2979 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 -1.0009 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -0.3289 0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1852 0.4049 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 1.4124 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -4.6578 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 1.0460 0.8048 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4043 2.7047 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -0.4081 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 1.6674 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 2.8075 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 0.9644 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 -0.7119 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 3.7569 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 5.0765 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 1.4936 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 2.8199 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4742 -1.1764 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 2.3066 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 2.9481 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -2.0859 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 2.6870 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -2.9919 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -4.2039 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -2.8662 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -1.5101 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -1.2806 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -3.1836 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -2.4696 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.4937 -3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -1.4825 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -3.6019 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -2.6164 -3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -3.6641 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -2.3759 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -4.7600 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -4.8944 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -4.3771 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -0.7886 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -0.9502 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -4.9721 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -4.3183 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -5.5324 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 1.7362 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 0.6777 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -0.6229 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -0.7819 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 3.7315 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -1.3621 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 0.3768 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9689 -0.0240 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5590 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 4.9083 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 5.7745 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 5.5332 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 1.2808 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 2.5142 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 3.2710 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 3.4422 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 3.2571 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -2.3530 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 1.7733 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 2.6615 3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 3.5444 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -0.0056 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 -1.5402 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 -3.9708 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -2.7784 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 27 1 0 0 0 0 4 40 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 34 2 0 0 0 0 8 38 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 69 1 0 0 0 0 10 28 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 38 1 0 0 0 0 11 85 1 0 0 0 0 11 86 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 2 0 0 0 0 19 55 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 32 1 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 36 2 0 0 0 0 32 70 1 0 0 0 0 33 41 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 39 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 42 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 43 2 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 M END > 71532232 > 1 > 1 2 7 4 6 3 5 > 51 1 -0.56 10 -0.47 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.12 29 0.14 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 0.62 35 0.3 36 -0.15 37 -0.12 38 0.78 39 -0.15 4 -0.56 40 0.28 41 -0.29 42 0.14 43 -0.3 5 -0.57 55 0.15 59 0.4 6 -0.57 68 0.15 69 0.4 7 -0.57 70 0.15 76 0.15 77 0.15 8 -0.57 81 0.15 85 0.37 86 0.37 87 0.15 88 0.15 9 -0.87 > 8.8 > 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 28 30 31 rings > 43 > 6 > 0 > 3 > 0 > 0 > 1 > 78 > 04437EC800000001 > 138.3737 > 65.977 > 10439779 11 18342740749326538106 11513181 2 17845104986799697335 12107698 1 17703507805026812181 12156800 1 16087240860002250737 12677640 9 18190743231549685018 12838863 1 18342730819188765358 14068700 675 18343585118712771944 14117953 113 18267593407218871164 14725015 67 18411128131028713576 15001296 14 18260826046715519232 16112460 7 18410296956014959844 20028762 73 18273218565110620070 20511986 3 17989205915516058129 20764821 26 18267038325613530160 24893992 56 18408323307400747303 27425 322 16446711154592858973 354706 35 17911247431508161389 392239 28 18338521824721945348 463206 1 18341344352258672064 6371009 1 18342174518376786133 66674814 147 18412547638957709249 > 823.02 14.33 6.72 1.99 6.25 1.64 0.05 -4.76 0.26 -3.18 -0.97 0.63 -0.53 -3.43 > 1682.951 > 471.7 > 2 5 10 $$$$