312145 -OEChem-04232405123D 55 59 0 1 0 0 0 0 0999 V2000 -0.6803 -2.3798 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -0.9945 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 3.1995 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 -0.1386 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 3.4454 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -2.4799 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 0.3379 0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -3.7619 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.3305 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3327 1.1616 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3278 0.0356 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -1.1022 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.0331 0.8545 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8783 1.1606 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -1.1934 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1647 2.4351 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 0.5950 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 1.9063 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 0.8373 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 1.1878 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.1991 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0573 2.4247 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 2.2926 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -0.0588 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.3169 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -1.4109 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 0.2205 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 2.5917 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -3.5214 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -4.4623 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.7431 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 0.6705 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -1.4872 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -1.7364 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -1.3226 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 3.0080 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 3.0976 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.7029 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 2.5898 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 1.8316 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 0.1687 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 0.8930 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 -2.1403 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7349 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -1.0168 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.0911 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -0.5187 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -1.6440 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 3.1703 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -4.7129 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -4.0043 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -5.3832 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -3.0246 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -3.5769 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -1.8680 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 312145 > 0.8 > 1 2 > 28 1 -0.43 10 0.14 11 -0.28 13 0.32 14 -0.12 15 0.42 17 0.45 18 0.06 2 -0.43 20 -0.18 21 0.28 22 0.64 23 0.05 25 -0.09 26 0.28 27 0.81 28 -0.01 29 0.66 3 -0.28 30 0.06 31 0.28 4 -0.57 49 0.15 5 -0.57 6 -0.56 7 -0.57 8 -0.57 9 0.06 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 3 20 23 25 28 rings 5 9 10 16 17 18 rings 6 11 13 14 20 22 23 rings 6 2 13 20 21 25 27 rings 6 9 10 11 12 14 15 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 0004C35100000001 > 97.4186 > 56.144 > 10411042 1 16751546974265223603 10616163 171 18121220049918677388 10906281 52 18410303493018604816 10967382 1 18334851723179941705 1100329 8 18262511606177328952 12422481 6 18048069469232112899 12633257 1 18261943129101852274 13140716 1 18266169720545302504 13402501 40 18410289168980477580 13583140 156 17676490553299767723 13642711 20 17976239267251003751 138480 1 17616522965904189139 14178342 30 17903901593927292488 14790565 3 18335419002587485069 15848702 151 18129945563933474277 16728300 4 16956159627988863050 16945 1 18261939813535208480 18603816 31 17346590847452013318 19591789 44 18191578657973568433 19930381 70 18192706740024588047 20028762 73 18342448275709404727 20691752 17 18266474108844995627 20775438 99 18272641377145960607 20905425 154 18047756189341501032 21033648 144 18193824054149966164 21033648 29 18269816701677797137 21267235 1 18260831496628389729 21285901 2 18339080380655044820 22182313 1 18337403677046637683 22393880 68 18194129744632027756 23227448 37 18337387257112176566 23559900 14 18343587313662359238 2748010 2 18333732386320763381 335352 9 18334569140433945676 3380486 145 18118414075097454401 4280585 95 18269567044372514542 5081480 168 17912959143025122164 7164475 11 17832137595168188969 9709674 26 18411703218048231391 > 591.01 8.32 4.61 1.58 1.86 3.72 -0.18 -2.26 -0.6 0.19 -1.7 -0.78 0.85 1.86 > 1311.29 > 314.7 > 2 5 10 $$$$