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0 0 0 0 0 0 0 0 0 0 0 2.0980 1.0953 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 3.2128 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 2.2713 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -0.5290 0.4519 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0654 0.9642 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -0.3297 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 2.8518 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 4.2213 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4712 1.7462 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5595 0.5370 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -1.9545 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 1.1118 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 -1.4098 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 0.0214 -2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -1.2349 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 -2.7931 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -2.4189 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -4.0963 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -3.7222 2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -4.5609 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -3.0473 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -6.2419 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 2.1230 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3515 -0.1149 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -0.5797 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 1.1650 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 2.7267 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 1.6671 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 0.1046 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 2.8943 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 3.3304 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 1.3265 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9433 -0.3029 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 1.1863 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 3.4540 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 4.1270 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 2.8663 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 1.6023 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.0376 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 3.7442 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 1.9798 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 4.3589 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 4.1162 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 5.1385 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 1.7794 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 1.6829 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 0.8171 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 2.0712 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -2.4111 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 0.1739 -3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -1.7778 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 2.5966 4.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 -0.1407 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -4.0831 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -5.5596 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 -2.3151 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -3.6180 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -3.7135 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -6.7619 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -6.8095 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -6.2250 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 72 1 0 0 0 0 6 30 1 0 0 0 0 6 73 1 0 0 0 0 7 30 2 0 0 0 0 8 36 1 0 0 0 0 8 41 1 0 0 0 0 9 38 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 30 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 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 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 71300926 > 1.2 > 2 41 45 28 30 19 26 36 27 24 25 50 29 52 49 44 16 42 18 40 13 46 9 34 48 51 12 23 32 20 4 21 5 35 43 38 15 37 22 10 47 33 17 7 31 3 11 39 14 8 6 1 > 44 1 -0.18 10 -0.66 11 -0.48 15 0.3 16 0.3 17 0.06 19 0.34 2 -0.56 20 0.06 21 0.57 22 0.3 23 0.57 24 0.57 25 0.12 26 -0.14 27 0.28 3 -0.57 30 0.66 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.68 6 -0.65 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.4 73 0.5 74 0.15 75 0.15 8 -0.36 9 -0.36 > 13 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 28 29 hydrophobe 3 6 7 30 anion 6 10 12 13 14 15 16 rings 6 25 26 32 33 34 35 rings 6 31 36 37 38 39 40 rings 7 2 11 19 23 24 25 26 rings > 42 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 043FF73E00000002 > 149.2935 > 76.221 > 11443803 9 17916871219141857545 12643181 29 18041828602762116386 13560911 23 18341600569445494168 14856354 85 14201401568782870936 15064981 113 17242981684490531230 15064986 266 18339086007342218656 15274700 242 18411974741532885359 15297060 5 18412543185398065632 15361156 5 18201736058815240892 15392192 29 18337966636402799156 15439362 3 18044927970345997060 15927050 60 18338245851878279619 16112460 7 18339360752099324032 16114785 44 18198637699398363361 19319366 153 18266468620378444949 23523788 1 17243616072946444225 23559900 14 18191577769633535884 3380486 145 17335334326030940293 3383291 50 18264762328165602650 4015057 19 17985818461671508928 4409770 3 18042400416679509527 44802255 64 16588568873266142358 45266715 3 18336812144392395486 484985 159 18115593780569168931 49967989 163 18263657307070089278 5080951 261 17604707922810160225 57527293 21 15576438750855058109 6376802 137 17915454124209028661 6669772 16 18192722150219449199 6691757 9 18335140895249580944 > 809.29 16.93 6.76 2.79 52.09 9.31 0.95 -14.4 0 -7.44 -4.98 -5.23 1.28 -2.74 > 1706.049 > 453.7 > 2 5 10 $$$$