2768203 -OEChem-03282415583D 22 23 0 0 0 0 0 0 0999 V2000 0.9059 0.9800 -0.0018 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 1.6342 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -1.5557 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 1.1828 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 -0.3659 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -0.1022 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -1.4019 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -1.1690 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 0.3987 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -0.8536 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -0.5531 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 0.4788 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 1.4505 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 -2.2879 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -2.2090 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 -1.6444 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.1773 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 -1.1759 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 0.0292 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 0.7481 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 2.5045 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 2768203 > 0.6 > 1 8 11 10 6 3 7 9 12 5 4 2 > 19 1 -0.08 10 0.59 11 -0.15 12 0.06 13 -0.15 14 0.16 15 0.15 16 0.15 17 0.15 2 -0.57 21 0.15 22 0.15 3 -0.57 4 -0.62 5 0.33 6 0.36 7 -0.05 8 0.08 9 -0.15 > 2 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 3 5 7 8 rings 6 4 6 9 11 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002A3D4B00000001 > 28.9543 > 25.373 > 10014705 185 18260261937347904461 10608611 8 18410008797763032069 11132069 177 18408318899772394848 11401426 45 18343578547312094850 11471102 20 18412260636347253180 12346645 44 18409446985828095243 12932764 1 17274809255932235075 13081056 2 18412263947645835956 13214271 11 18408322203103301655 13380535 76 18409168809386586211 13675066 3 18202277013997740170 14144814 61 18409449155071292971 14325111 11 18410855460180935300 14415576 193 18410578387883391348 14897335 6 18410854339347594823 14943859 89 18060135457540804830 15196674 1 18410574010984766308 15442244 35 18122907516836499354 15536298 74 18342459201488630598 15775835 57 18413672413435063287 17802600 8 18411132545659176749 18186145 218 18259981570229773150 18522853 276 18413388734950446705 200 152 18059850675739820295 20300324 65 18273212028138460807 20645477 56 18042404643364847661 20645477 70 18130227043031423598 21267235 1 18410865351522571819 23402539 116 18343575252755693982 23402655 69 18270673165711910949 23559900 14 18198339563974615350 3312278 4 18413672405087754523 3545911 37 18408887308950807965 4214541 1 18410575054635322049 449060 50 18409451371300804437 474 4 17314234552039377348 4990 188 18059583472928969510 5104073 3 18410293626866251408 58051976 378 18272368637762801407 69090 78 18131629014982969502 7364860 26 18268148643632717614 77779 3 18411139129949250726 9709674 26 18411425007225904471 > 276.13 8.82 1.57 0.6 2.46 0.08 0 1.07 0.01 -0.06 0 -0.01 0 0 > 581.074 > 156.8 > 2 5 10 $$$$