58264598 -OEChem-04262412213D 42 43 0 0 0 0 0 0 0999 V2000 3.2609 -1.9590 -0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 -1.3728 1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 -1.2826 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 1.5241 -0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 2.7831 0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 -0.7412 -0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3996 0.7867 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 0.8325 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 1.0133 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -0.2394 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -0.0932 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -0.4128 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 0.0824 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 1.7309 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 2.2954 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 0.4857 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 1.3645 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 1.5574 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.4710 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -1.5421 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -1.0926 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 0.3319 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 1.5811 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -2.9664 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 -3.1564 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -3.9816 -1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.9356 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 -1.1068 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 2.5599 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 3.1885 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 2.2628 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 3.4822 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -3.3943 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -2.9795 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 -3.5590 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -2.8940 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -3.7278 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -4.9064 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -3.4148 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -4.2345 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9077 1.4120 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 2.9212 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 58264598 > 0.8 > 3 10 16 25 22 28 2 20 18 21 19 11 8 27 23 1 13 26 9 5 4 15 24 12 17 7 6 14 > 31 1 -0.43 10 -0.15 11 -0.15 12 0.09 13 0.09 14 -0.15 15 -0.15 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 0.63 22 0.63 23 0.63 24 0.06 25 0.28 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.65 41 0.5 42 0.5 5 -0.65 6 -0.57 7 -0.57 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 6 22 anion 3 5 7 23 anion 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03790C1600000003 > 93.502 > 50.871 > 1100329 8 16893128904329593785 11370993 144 18340496586371134161 11552529 35 17843407525514394307 11719270 70 18341606032695933610 12107183 9 17698455321026286241 12236239 1 17203610427805084789 12596602 18 15912747492722017983 13402501 40 18260829336264770354 13533116 47 18131066013684781507 13544592 145 18261675874767074837 13583140 156 17986389104121938321 14341114 176 18334859424288470393 14790565 3 17832709354691060300 14863182 85 18264782111443708004 14910302 57 17968375654393859039 15196674 1 18260826016576732353 17492 89 18199184001551804932 17909252 39 18340780243423073066 19141452 34 18260265278864011533 1979834 28 18271798034900137386 200 152 18201433714428498709 20645477 70 18411412878480334054 20693207 138 18189338978736960526 21033650 10 16734116622034958284 21065198 57 18261953046213513065 21279426 13 18262794044028664741 21307412 95 17407683909146521990 221490 88 18409453553276228394 23402539 116 17095794542283360649 23424784 1240 18335996336439024675 23559900 14 18334572451574116904 239999 70 18261109673734446034 3004659 81 18114461167765527274 3421961 26 18342455886079690278 3545911 37 18334009514442514837 4015057 19 18341034290675776357 404807 14 17265827122582154391 4073 2 17968377947959395753 4214541 1 18260263083972433321 4403749 210 17837197543912359024 5104073 3 18334855004724964609 59755656 215 18334858333725038164 6669772 16 18130233774421167092 6695519 79 17840879782330185600 6823239 73 18337675213843831690 9709674 26 18408602548213404607 9995097 60 18336262439574444569 > 493.98 13.25 3.71 1.16 5.95 2.92 0.01 2.19 -0.2 -4.67 -0.95 0.21 0.75 3.17 > 1071.711 > 270.6 > 2 5 10 $$$$