53383322 -OEChem-04162412533D 57 61 0 1 0 0 0 0 0999 V2000 -1.1561 -0.2505 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -0.6824 1.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 0.3959 2.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -0.1665 -0.7378 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 0.1560 -0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.3562 -0.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -0.9569 -0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1950 0.4779 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -2.3994 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -0.3010 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.0896 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 1.2101 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 0.7881 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 0.3940 -3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 0.8128 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.9833 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -3.1466 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 1.8434 -3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 0.2413 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 2.0316 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 1.0052 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 1.0290 -4.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 1.7532 -4.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -4.3145 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -4.4777 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -5.0617 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0184 0.8887 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 2.6791 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -1.0634 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 2.6692 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 2.1076 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 1.7393 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 1.5702 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 0.7449 3.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.0371 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -0.3073 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -0.1364 -3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -2.4443 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -2.7324 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 2.4167 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 0.9587 -5.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 2.2488 -5.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -4.7715 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -5.0614 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -6.0989 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 0.4581 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 3.6281 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1635 -1.4175 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -1.8383 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -0.9623 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 3.7515 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 2.5429 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 2.2667 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7051 2.6116 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 2.3248 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 1.9963 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 0.3347 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 21 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 17 25 2 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 32 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 53383322 > 0.8 > 1 41 53 30 34 43 31 49 16 39 50 26 36 56 35 54 24 40 17 47 55 27 12 51 25 57 14 21 46 20 29 23 32 45 28 3 19 42 6 2 48 4 22 52 38 9 33 13 44 11 7 5 8 10 18 15 37 > 50 1 -0.57 10 0.57 11 0.63 12 0.18 13 0.53 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.14 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.28 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.01 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.63 7 0.5 8 0.12 9 -0.14 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 3 21 32 33 34 rings 6 15 19 20 27 28 31 rings 6 4 6 8 11 12 13 rings 6 8 12 14 18 22 23 rings 6 9 16 17 24 25 26 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E909A00000001 > 122.6571 > 50.81 > 10369192 42 16558458820264491033 11049842 53 18336281110277386990 11227688 84 14759344320624036924 11377469 6 17391056407491532818 11443803 9 17608403389996608188 11582403 64 17274524508380296982 11725454 13 17418087754472282188 11763715 3 17254556518337618258 12128747 34 18131634487462283918 12160290 23 17840894058738868003 12422481 6 17823961381901427728 12788726 201 17539427821588530715 14739800 52 17916580926291151665 14863182 85 18335991869493019272 15297060 5 18123504697763893205 15324884 4 17319256893917196150 15878777 1 14782381146530777286 16090146 7 17971732596585761910 16114785 44 16768976883338522088 17980427 23 17968089871781208201 17980427 26 17915153781625713734 20505436 4 17171269452851628588 21716022 299 17478085689833273390 23419403 2 17615388282720531214 23559900 14 17973461918634135867 3380486 145 16881563515364225004 376196 1 17203316836662023848 394222 165 17460059437240330013 50150288 127 17174089760148277547 513202 73 16953630811780533138 5951187 136 17058376864847688905 6287921 2 18117290168308183279 > 667.15 10.3 4.75 3.95 11.08 8.83 -3.52 -10.12 8.2 0.58 0.96 -6.94 -3.68 -0.81 > 1485.486 > 352 > 2 5 10 $$$$