62543693 -OEChem-04232402163D 40 41 0 0 0 0 0 0 0999 V2000 2.0394 2.2581 -0.3767 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 1.2335 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -1.5256 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -0.0817 -0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 0.0245 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -0.4424 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 0.3745 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -0.9514 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 0.7609 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 0.1196 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 0.6840 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 0.9557 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 -1.3551 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 1.9083 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -1.2653 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 0.4070 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -0.9778 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 -1.8139 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 2.6367 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 -2.9495 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 0.4310 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -1.2224 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 1.2329 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.4208 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 -1.8173 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -0.1743 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 -0.8918 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 2.0265 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -0.5053 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -2.1565 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6666 -1.7156 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 2.6037 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -1.9366 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -2.8971 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 3.1403 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 2.9632 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 2.9433 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -3.3682 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 -3.3893 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 -3.2108 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 62543693 > 0.8 > 2 62 76 29 19 30 37 35 84 38 63 49 79 17 87 11 20 72 51 70 69 4 48 18 42 23 86 65 53 36 10 82 52 43 80 85 41 24 88 64 58 15 44 67 46 56 21 16 54 40 8 27 75 60 47 68 55 57 26 31 83 25 6 50 34 32 39 66 9 74 59 78 71 13 77 33 7 81 22 45 5 61 28 73 3 14 12 1 > 23 1 -0.08 10 0.05 11 0.17 12 -0.15 14 -0.11 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 27 0.36 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 4 -0.9 5 -0.57 6 0.27 7 0.45 9 0.2 > 7 > 8 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 9 11 14 rings 6 10 12 15 16 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03BA574D00000002 > 51.1879 > 40.6 > 10366900 7 16877936165799389713 10411042 1 18266458896930968531 11128504 68 17313109661871303132 11315181 36 18059859454795560880 11524674 6 17203603775132787838 11545043 162 18130783473181745904 12236239 1 18040720260296568380 12403259 226 18197773504744505257 12507560 40 18201430445446755352 12916754 54 18336826519663271385 13009979 54 18410019865962819481 13288520 33 18411138043216990847 13402501 40 18272374144755452446 13533116 47 18196089069413847617 13675066 3 18059568130825986881 13685833 64 18343866641197613458 13862211 1 18333445448562202034 13914758 101 15410618017012620961 14251752 14 18041558032243289508 14420673 8 18411421674600028690 15042514 8 18195245753414199915 15183329 4 18187641380276266314 15196674 1 18337107963984529673 15537594 2 17895191061375252018 17093844 174 18411415090304264608 17492 89 18193276531744997255 17804303 29 18411979186866325545 17844677 252 18412548742695849496 1813 80 17530954813729288812 19784866 240 18412549842191191714 20374829 77 18409729543827440018 20612939 158 17458348593343017652 21150785 3 13912602796943926539 21267235 1 18335143128563970563 220451 1 18040714719598729298 22950370 63 18261108552679403368 2297311 6 18411420605258407200 23035841 295 18261392218258233602 23081809 10 17240759563169749360 23402539 116 18412258424165029604 23559900 14 18272643580569437496 3004659 81 18259704502474986054 312423 11 18042693969351747685 335352 9 18408882906762810925 4214541 1 18410571799435441497 4463277 17 18335139774532317176 465052 167 18272938262870847782 5104073 3 18340486772033487113 559249 180 18411136922241297030 59682541 52 13551458226245667674 6138700 20 18409167688848638226 9981440 41 16891454927562300849 > 393.74 16.58 2.65 0.74 27.8 0.03 -0.02 9.77 1.34 -3.75 0.3 0.51 -0.05 0.2 > 805.096 > 231.3 > 2 5 10 $$$$