11740302 -OEChem-12282219293D 46 49 0 1 0 0 0 0 0999 V2000 0.2502 -0.9884 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 -2.3557 -1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -4.7216 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -4.3230 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 -0.4675 1.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 1.7963 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 0.1110 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 1.1372 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 1.5645 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 3.3838 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 3.5005 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -2.3483 -0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7967 -3.4951 -0.5112 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1048 -0.9961 -0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1823 -3.3746 0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7860 -1.9682 0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6827 -1.7880 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 1.4311 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -0.0188 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 2.0493 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 2.1658 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 2.3024 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 4.0199 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 1.5304 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 0.6022 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 0.2485 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 1.0023 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -2.5309 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -3.5400 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -0.7526 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -3.6137 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -1.7648 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -1.9195 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 -2.4894 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -2.2131 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -4.7613 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -4.1152 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -0.9509 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 -0.3749 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.5589 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 3.2371 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 2.5661 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 5.0931 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 0.2139 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -0.4665 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1574 1.0855 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 10 20 1 0 0 0 0 10 23 2 0 0 0 0 11 21 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 11740302 > 0.8 > 1 38 11 71 83 51 62 84 27 76 77 79 61 37 30 72 67 78 45 46 85 18 50 63 23 60 4 41 28 20 64 31 6 68 42 14 19 87 69 48 17 65 56 9 7 86 22 40 81 55 59 47 82 36 25 66 53 26 35 70 32 8 13 52 74 57 73 12 2 21 5 44 34 80 33 15 10 3 29 49 54 16 58 43 75 24 39 > 37 1 -0.56 10 -0.57 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 -0.15 19 0.04 2 -0.68 20 0.48 21 0.41 22 0.55 23 0.47 24 -0.04 25 -0.15 26 -0.15 27 -0.01 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.68 6 -0.28 7 0.05 8 -0.57 9 -0.87 > 6.2 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 9 donor 3 10 11 23 cation 3 7 8 19 cation 3 9 11 21 cation 5 6 24 25 26 27 rings 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 10 11 18 20 21 23 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 00B3248E00000001 > 61.679 > 91.608 > 10688039 33 17105648550343732019 10906281 52 18411710867944395024 10930396 42 18119784960825298978 1100329 8 18337378405717374994 12107183 9 17624421875161950513 12156800 1 17189486243136421129 12553582 1 17402045600650136621 12788726 201 17324905445097906304 13140716 1 18338229500684810136 13402501 40 18261396693382235857 13692114 37 17981584259857045167 138480 1 18051125896022370173 17974551 9 17168133551104862410 19930381 70 18338515232042059023 20028762 73 18200297909730817286 21197605 99 18194124251527130915 21634736 98 17762054337677901063 22182313 1 18263667145648219410 238 59 18411130338378036153 2748010 2 18264230091522782298 352729 6 18267025131701207416 4409770 3 17689988359626603485 463206 1 17904770981576295151 6443956 14 18121497955778260461 70251023 43 17840030641547495967 > 495.53 6.96 6 1.24 6.6 3.8 0.18 -4.97 -2.1 -3.6 0.45 0.86 0.71 1.51 > 1080.366 > 267.5 > 2 5 10 $$$$