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0 0 0 0 0 0 0 -15.0461 1.1789 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5888 1.5803 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1710 -1.1411 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4168 -0.7374 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3413 -1.8765 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8604 -0.4160 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8564 3.3283 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9774 3.2960 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7320 3.3010 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7308 1.1908 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6509 -0.2626 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4785 1.1701 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3584 2.3721 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5560 -0.9604 -3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2389 -0.0819 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6649 -1.7092 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4364 -0.5480 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7256 2.7790 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1055 3.0414 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3160 2.7714 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0723 -0.8891 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 1.5471 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -1.4373 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 1.6317 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 1.3799 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 1.9198 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -2.1910 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -0.2101 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -3.1945 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -1.1600 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -3.7638 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -5.2326 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -5.0439 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -4.8074 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -1.1809 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 -2.6036 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 -1.7244 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7218 -1.0095 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7948 0.9052 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 0.4241 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 1.3244 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 0.3838 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0689 -0.4507 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 1.9451 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2253 2.1278 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5468 2.8431 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8274 2.1522 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4348 0.0654 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8065 0.4581 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4957 1.1994 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2009 2.1828 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3133 3.1188 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6027 2.9241 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1831 3.8228 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 10 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 11 2 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 61 1 0 0 0 0 15 16 2 0 0 0 0 15 62 1 0 0 0 0 16 17 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 20 1 0 0 0 0 19 67 1 0 0 0 0 20 21 2 0 0 0 0 20 68 1 0 0 0 0 21 22 1 0 0 0 0 21 69 1 0 0 0 0 22 23 2 0 0 0 0 22 70 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 28 1 0 0 0 0 26 75 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 28 76 1 0 0 0 0 29 31 2 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 37 2 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 M END > 5281253 > 1.4 > 1 49 10 21 5 34 38 27 17 50 3 12 42 7 45 35 11 16 40 24 26 20 15 23 32 52 37 13 30 31 43 9 22 46 39 47 2 25 44 14 51 41 19 8 28 36 48 29 4 18 33 6 > 54 1 0.14 10 0.14 11 -0.15 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 -0.15 27 -0.14 28 -0.15 29 -0.14 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 0.14 36 -0.28 37 -0.15 38 -0.15 39 0.14 4 -0.14 40 0.14 5 0.14 53 0.15 57 0.15 6 -0.28 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 83 0.15 87 0.15 88 0.15 9 -0.15 > 12.8 > 8 1 13 hydrophobe 1 18 hydrophobe 1 25 hydrophobe 1 33 hydrophobe 1 35 hydrophobe 3 1 7 8 hydrophobe 3 36 39 40 hydrophobe 6 1 2 3 4 5 6 rings > 40 > 0 > 0 > 11 > 0 > 0 > 1 > 1 > 005095E500000001 > 97.8583 > 40.604 > 11966995 178 17561071510939892067 12013929 2 11383823858803431399 12559415 43 18408315593713687652 14251920 17 18408604751853575611 15343295 29 18410854357914905638 20580484 106 13623527953518700879 23399689 5 18343303660572974016 3430473 40 8142089770855157321 44389302 135 11025800898749997152 57303763 39 18130783491828801623 57828716 72 18114176428866925231 9663363 56 16515404062217547613 > 823.18 102.31 3.29 1.08 158.8 2.63 0.19 -87.35 6.73 5.03 -0.4 -3.18 -0.09 -3.79 > 1642.379 > 480.1 > 2 5 10 $$$$