70888535 -OEChem-03282421573D 33 33 0 0 0 0 0 0 0999 V2000 4.2036 0.9753 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -1.1888 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.3117 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 -0.7458 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 0.1822 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 0.0413 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 1.7433 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -0.7512 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -0.6023 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.0219 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.2692 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.1390 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 1.1521 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.0521 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -0.1739 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -1.7495 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 0.2651 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -1.0038 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 0.6652 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 1.8289 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 2.4855 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 2.0446 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 -0.9179 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -1.5632 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 0.1824 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -1.3958 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -0.6875 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 0.3543 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -1.8836 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 2.2257 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -2.0856 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 2.0223 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 0.8825 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 M END > 70888535 > 0.6 > 1 6 9 5 10 3 4 7 8 2 > 15 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.63 2 -0.57 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.5 5 -0.14 > 3 > 6 1 1 acceptor 1 2 acceptor 3 1 2 15 anion 3 3 6 7 hydrophobe 3 4 8 9 hydrophobe 6 5 10 11 12 13 14 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0439AC5700000001 > 51.9007 > 30.534 > 10062212 137 18339916013718549722 11132069 177 18342735174786113576 11401426 45 18336256895056092688 11471102 20 18186521016566327092 11543360 7 17059780026431381020 11578080 2 17915712371802708353 11806522 49 18338514243640457239 12236239 1 18202005434741639651 124424 183 16950559978455750528 12500047 106 16988561239121097185 12932764 1 18060135431628550560 13024252 1 17967255291317032393 13288520 33 18131634465433462142 13581323 91 16988846089709916031 13760787 5 18260276239361860684 14289901 80 16558745737249036650 14325111 11 18334862697237848016 14993402 34 18411701010577232230 15775835 57 18343306933527665313 16945 1 18334019418699837944 18186145 218 16950570956618992760 18534176 82 16008750225552059843 19026448 4 15770060506200491656 19026448 5 17632302267832950792 19422 9 18273218573394352262 200 152 18410008862498531003 20279233 1 16515402971427658138 20645477 70 18186798050710942770 22094290 60 16487262070689254641 2306618 200 16443064980703336725 23402539 116 18411133594321884276 23402655 69 18261101929829562997 23493267 7 14835859330289371410 23557571 272 15267079046128592440 23559900 14 15985110674410972190 25 1 17386834029231495997 465052 167 17771344455910421591 633830 44 18187374181797195446 77492 1 18131075947532745368 > 296.95 7.45 1.41 1.24 3.92 0.31 0.01 -1.2 -1.04 -0.14 -0.08 -1.15 -0.17 -0.76 > 608.98 > 173 > 2 5 10 $$$$