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0 9.6358 -0.0201 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3230 -0.9624 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4306 -0.0291 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2615 0.1530 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.0445 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6950 1.3513 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 1.0652 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3906 2.5666 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 2.3617 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 1.5901 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 1.0009 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 2.7149 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 1.9812 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 2.9197 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 1.8336 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 4.0461 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 2.7514 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 4.2186 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 2.5661 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 5.2857 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 4.1231 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 3.2866 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 3.4980 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4710 -4.2301 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1294 -2.6915 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4765 -3.9598 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7143 -2.3124 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6255 -2.8404 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0366 -2.1380 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0107 -1.1965 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2214 -4.3742 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7208 -4.0211 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2798 -3.0514 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3243 -3.0961 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 -2.5127 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -1.3993 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3261 -4.3893 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6951 -3.6545 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0580 -3.0795 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1403 -3.1503 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7673 -1.9529 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2940 0.5360 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 0.8736 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5244 0.0261 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2937 -1.4135 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7912 -0.8413 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4845 -0.2193 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3769 0.9713 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8912 -0.0300 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 -0.5616 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -0.8302 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9367 2.8840 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4479 2.3964 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 3.3982 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 2.5911 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9918 2.4040 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6854 3.1826 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 0.7413 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 0.0586 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 3.5803 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 2.9164 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 2.0509 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 0.8632 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 5.1857 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 1.5984 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 5.0669 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 5.7510 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 6.0353 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 4.3053 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 4.8985 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 4.3107 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 2.3240 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 4.4753 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 20 2 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 23 1 0 0 0 0 19 61 1 0 0 0 0 20 24 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 25 2 0 0 0 0 23 69 1 0 0 0 0 24 26 2 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 31 2 0 0 0 0 29 77 1 0 0 0 0 30 32 2 0 0 0 0 30 78 1 0 0 0 0 31 33 1 0 0 0 0 31 79 1 0 0 0 0 32 34 1 0 0 0 0 32 80 1 0 0 0 0 33 35 2 0 0 0 0 33 81 1 0 0 0 0 34 36 2 0 0 0 0 34 82 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 37 41 2 0 0 0 0 37 83 1 0 0 0 0 38 42 2 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 42 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 M END > 5281251 > 1.2 > 13 24 29 14 11 25 12 32 31 15 20 17 30 9 33 4 23 22 26 3 18 19 27 1 7 16 34 8 10 6 5 21 28 2 > 54 1 -0.57 13 -0.14 14 -0.14 15 0.49 16 0.49 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 0.14 40 0.14 41 -0.15 42 -0.15 5 0.06 59 0.15 6 0.06 60 0.15 61 0.15 62 0.15 69 0.15 7 -0.14 70 0.15 77 0.15 78 0.15 79 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 91 0.15 92 0.15 > 9.8 > 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 39 hydrophobe 1 40 hydrophobe 3 3 9 10 hydrophobe 3 4 11 12 hydrophobe 6 3 5 7 13 15 17 rings 6 4 6 8 14 16 18 rings > 42 > 0 > 0 > 10 > 0 > 0 > 1 > 15 > 005095E30000000D > 170.176 > 50.75 > 11463208 3 18413107251774172116 11672396 167 18410292527750937129 12013929 94 18413105040346510816 12559415 141 18271534083469557438 13165054 27 9943536185694494121 14202775 3 18412545392974636908 15247644 1 18410855414017846598 20105231 36 18411980260571538060 20721686 146 8286202755497097033 212700 22 18411127043985749961 23569917 315 18410858763037874264 2851757 41 18411420617995830417 3430473 40 18341612590947763025 44389302 135 18343021082601967185 > 852.6 75.13 7.71 1.17 41.49 2.05 -0.03 -111.97 -3.79 -10.32 0.12 0.08 -0.87 9.12 > 1754.178 > 486.8 > 2 5 10 $$$$