59800067 -OEChem-03292408023D 29 29 0 1 0 0 0 0 0999 V2000 -1.4777 1.7015 -1.0511 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -1.0510 -0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 2.4903 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -1.7079 1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 -1.3811 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -0.5959 -1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 0.0092 0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 0.1396 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0309 1.2238 0.7287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4783 1.2800 0.2490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1324 -0.0988 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0169 -1.1989 0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5300 -0.0753 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -0.3489 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -0.3865 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 0.4457 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.0220 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 2.0191 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -0.4516 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -1.9320 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 0.2133 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 0.6134 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 0.1387 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 3.1535 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -2.6748 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 -1.3410 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -1.0249 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -0.7908 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 0.6259 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 59800067 > 0.6 > 1 22 21 46 37 45 49 35 30 40 29 8 28 44 41 2 48 33 43 13 38 7 5 34 39 36 19 18 26 4 47 23 31 25 17 20 42 9 14 27 12 24 16 6 15 3 32 11 10 > 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 > 4.2 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings > 15 > 3 > 2 > 0 > 0 > 0 > 1 > 2 > 03907A0300000001 > 24.7187 > 50.797 > 10353120 184 18409444799763438685 11132069 177 18341898458942450209 11206711 2 18334570214186150389 11543360 7 16153994654834990443 11680986 33 18049442840025477033 12032990 46 18272092703367781295 13024252 1 17822018587789048312 14115302 16 17822014250283821754 14614273 12 18116148866100003861 14911166 2 18410004451488022863 14993402 34 17458633315098511590 15775835 57 18189056395690400360 16945 1 18411139138686910995 187816 3 18261114079906921290 200 152 16732700545420620514 20201158 50 18273217495505338502 20645476 183 17385731330448303802 20645477 70 18126835213654163503 20871999 31 18410583863893042252 23402539 116 18343292652793067710 23557571 272 18131075909526866732 23559900 14 18198902523055658174 2748010 2 18047187741877491747 3250762 1 17686344578176400674 7364860 26 17914613001945509616 81228 2 18269573658194583456 > 267.09 6.3 1.78 0.98 2.44 0.76 -0.09 -2.18 -1 -0.68 0.22 0.36 -0.12 0.19 > 535.662 > 155.7 > 2 5 10 $$$$