3033968 -OEChem-05052420553D 49 52 0 1 0 0 0 0 0999 V2000 -4.6191 0.6254 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 0.1384 0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 0.3433 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0634 -0.8722 -0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3547 -0.9338 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8002 0.3419 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4941 1.5249 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.6606 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 0.4839 -0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6056 -0.0717 0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8552 -2.1579 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 0.6635 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -2.0049 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -0.8376 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.0620 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -1.5382 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 1.6178 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.9406 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 1.5962 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -0.9501 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 0.0634 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 0.2551 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 0.1733 2.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.7471 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -1.0230 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.1265 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 1.3585 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 2.4812 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 2.0547 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 2.4220 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 0.7471 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -3.0212 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -2.3437 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -0.1502 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 0.7689 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -3.0287 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -2.0185 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -2.9808 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -2.1365 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 1.5346 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 2.5919 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 1.7806 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 2.4330 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 2.6842 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 2.3699 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.7885 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -1.9074 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 0.1982 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 0.2710 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 3 0 0 0 0 23 49 1 0 0 0 0 M END > 3033968 > 0.6 > 1 2 > 19 1 -0.68 10 0.62 13 -0.29 14 -0.28 15 0.14 16 -0.29 19 0.06 2 -0.57 20 -0.14 21 -0.2 22 0.49 23 -0.18 36 0.15 39 0.15 47 0.15 48 0.4 49 0.18 5 0.14 9 0.14 > 2.4 > 9 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 23 hydrophobe 5 3 5 10 13 16 rings 6 3 4 5 6 7 8 rings 6 4 6 9 11 14 15 rings 6 9 14 17 19 20 22 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 8 > 002E4B7000000001 > 73.9496 > 45.769 > 10 15 18114736136320978712 10675989 125 16893964537309801452 11132069 177 18409733975563964999 11552529 35 17774155858969465919 11578080 2 17025421198470062454 12236239 1 17275102799962090023 12403259 415 18409724080571498132 12403814 3 18114183051416338525 12507557 5 18408878543001963844 12633257 1 18412270561742302834 13140716 1 18269280242702114849 13224815 77 18272369776145366974 13583140 156 17531238444388853936 13675066 3 18040438776144457934 14341114 328 18130515218446785144 14790565 3 18198351856355905832 15188451 53 15719959149777948267 15196674 1 18340485664100371686 15209294 21 17703240550164306689 15788980 27 17967530181765980312 16945 1 18269837519082976175 16988056 13 13672856163255059313 17349148 13 18413100663478689868 17980427 23 16988576693126007609 1813 80 17822306703017275063 18186145 218 18342461439366844198 18927931 339 17603588529826048451 200 152 17988633117038369495 21033648 29 18262220184447075352 21267235 1 18340775934896168278 21623110 236 18268996547406822425 22182313 1 18262523567650419670 23402539 116 18341884225700471294 23557571 272 17531243916077255013 23559900 14 18269549456349373206 2748010 2 18191028902523593103 3380486 145 18335990839413070205 34797466 226 14620514575131443856 34934 24 18341607092782975799 350125 39 18198623426836922711 3633792 109 18129941170872851525 474 4 18273217516937970562 5104073 3 18263929834495792314 542803 24 16917353640870642896 633830 44 17560809852878935268 9709674 26 18342741771655751710 > 461.59 10.48 2.12 1.53 9.19 0.38 -0.52 -1.33 -3.19 0.18 0.56 -2.48 -0.51 0.75 > 998.003 > 249.9 > 2 5 10 $$$$