10236061 -OEChem-03292401563D 21 21 0 1 0 0 0 0 0999 V2000 -0.7328 1.8821 -0.2776 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.6179 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 0.2804 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 0.1582 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -1.6267 -0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -0.6023 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 0.2380 0.4047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2578 0.2940 0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0206 1.5110 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 0.3356 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -0.3776 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -0.4748 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.5670 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -0.9690 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 2.3628 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 1.3040 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.8705 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -0.6557 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 0.8540 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -2.0379 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -0.2074 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 10236061 > 0.6 > 1 5 2 6 4 7 3 > 14 1 -0.46 11 0.66 12 0.66 14 0.36 2 -0.65 20 0.5 21 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.9 7 0.56 8 0.33 9 0.23 > 3 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 4 11 anion 3 3 5 12 anion 5 1 6 7 8 9 rings > 12 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 009C309D00000001 > 20.8708 > 45.783 > 12897270 3 18408879637828039446 12932764 1 18198356069586122802 13024252 1 16515694316439791897 14128692 85 18270395139092590463 16945 1 18408605846547983664 20201158 50 18334850628052620758 20653085 51 17821444656052884541 20711985 344 17679581134646779564 23552423 10 18260831518071122718 2748010 2 17904210578496100452 369184 2 16415476017384453907 5084963 1 18344145895090448808 528886 8 18336535058655248609 81228 2 17969503693437741692 > 222.35 4.41 1.61 1.11 2.12 0.27 0.39 -1.4 -0.69 -0.05 -0.28 -0.8 0.09 0.06 > 440.613 > 133.5 > 2 5 10 $$$$