827 -OEChem-10181902263D 22 21 0 1 0 0 0 0 0999 V2000 -0.4867 1.5384 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 0.7807 -1.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 1.0460 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -1.2080 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -1.7497 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.3003 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.1600 -0.6125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3720 0.5031 -0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5115 -0.2738 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -0.7770 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -0.4015 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -1.1327 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 1.2490 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -0.6048 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 0.6909 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -1.2046 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -0.5536 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 2.1836 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 0.4466 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 1.8584 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -2.0617 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -2.5296 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 827 > 0.6 > 6 16 60 28 46 18 52 62 4 50 37 11 59 40 48 39 7 53 19 27 57 9 54 61 21 30 47 23 8 33 5 49 51 10 14 36 24 41 45 3 44 12 35 15 56 55 1 34 43 2 31 42 58 13 29 38 25 17 20 26 22 32 > 15 1 -0.68 10 0.28 18 0.4 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.28 > 4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor > 10 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000033B00000006 > 20.9188 > 50.771 > 12897270 3 17313108561447409495 14390081 3 11383840341996363475 15310529 11 18040719138761601582 20201158 50 18335417980231768234 20711978 78 18060142020214001062 21061003 4 18269832171949114472 23235687 12 17749104538633559581 23552333 60 17775570848908513122 23552423 10 18411145722724147572 29004967 10 18341612671739537617 5084963 1 17968384450581936606 > 176.45 3.6 1.41 1.15 0.41 0.08 -0.31 1.19 0.5 -0.53 0.37 0.38 -0.11 0.41 > 326.958 > 110.6 > 2 5 10 $$$$