20556639 -OEChem-05052412423D 40 43 0 0 0 0 0 0 0999 V2000 4.0841 1.5417 0.2647 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.5740 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 1.6023 0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.9777 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 0.2519 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 0.1368 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 0.6039 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 -0.7258 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 0.4755 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.8805 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 1.4963 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -0.7688 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 1.6081 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 1.0153 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 -1.6755 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 -0.5331 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.5928 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 -0.0341 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8396 0.0557 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5026 -1.2728 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 -0.0738 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 -0.9525 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3295 -0.4533 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5943 -0.9126 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 0.4541 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -1.8599 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 2.4108 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.6660 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 2.5833 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 2.0508 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 -2.7159 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8849 0.3532 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2848 -2.0052 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 0.2524 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -1.3118 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4141 -0.4256 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -1.2389 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6040 1.5366 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 0.2297 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4400 -0.0296 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 20556639 > 0.8 > 1 27 9 48 35 50 3 42 37 14 41 8 21 52 2 44 4 15 26 46 20 47 7 25 18 39 29 40 28 43 51 23 6 22 12 13 36 5 34 24 17 30 45 11 31 16 32 19 49 38 10 33 > 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.63 18 -0.14 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 0.09 > 4 > 6 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 16 18 21 22 23 24 rings 6 5 9 10 11 12 13 rings 6 7 8 14 15 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0139AB5F00000001 > 78.0382 > 30.52 > 10050765 1 18049161072927712450 10066227 49 18261673663023370250 10299344 5 17132116844323929006 10391435 84 18338513148803858778 106641 1 12031780383601702671 11135926 11 18411982443137584959 11181472 205 15647327478006109892 11315181 36 18333736823385671929 11524674 6 14692568836369761317 11719270 70 18261106366430975394 12091667 2 17917996075334178297 12166972 35 18187088377309470956 12236239 1 17918277545140358273 12516196 113 17561082505940046608 12838862 33 18338219536471037314 13533116 47 17632300047688754178 13668630 136 18186524310331703955 13685833 64 18412831283119367890 13885169 127 18411983520884135025 13914758 101 16225762995536166604 13964095 4 17458341936238244669 14123256 10 18410012139020468642 14170010 4 18413107290945952920 14251764 18 17847064385055000480 14251764 46 16128658557251822158 14856354 85 15841553007265356653 15131766 46 16663476552595030772 15183329 4 18273210893739924831 15198563 99 18114461145996319356 15419008 47 17967244308374377773 15419008 91 17896022386186496805 15510794 2 18260831518799493483 15716309 27 17775568632499653243 15849732 13 18113901576112840406 18006028 8 18060419114128988376 18681886 176 18410005576764231865 20238998 120 18040714775038776668 2026 5 17487069860760919958 20281389 69 9511462212668937410 21095086 128 16056883524928140084 21150785 3 16660366991302277990 21236236 1 18341898450759197937 21267235 1 18411707581998410488 21315759 40 16845856797256543355 21521721 280 18059858402412496378 21792961 116 18113616768847824843 22224240 67 16343982511920078622 23035841 295 17561083613841057543 232437 2 18272370893860477535 23522609 53 17344654696778756809 23559900 14 18340763866312224121 23576562 1 15720258229641293862 249057 25 17059787700984337888 3004659 81 17967813864229449464 3009799 131 17967531276808677884 335352 9 18411701018935155838 4073 2 18187932849858503986 4325135 7 17917711305373772668 4339292 15 13110667373482900781 5219985 9 17489587861407446192 59682541 35 12535338009252508054 5969126 39 18272367547385083001 59755656 215 18113615668561178818 6081469 158 17894348844538604870 6691757 9 15769782373632023311 9953998 17 10879990294758064597 > 501.62 25.21 1.48 1.08 1.4 0.18 0.3 -5.34 5.82 -1.39 -0.11 2.48 0 1.4 > 1104.047 > 270.7 > 2 5 10 $$$$