40536974 -OEChem-03282415483D 42 45 0 0 0 0 0 0 0999 V2000 2.5690 1.8588 1.8228 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -2.1257 -0.9350 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1773 2.2601 -1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.3382 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -0.0108 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.0531 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -0.4332 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -0.8629 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 1.4651 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -1.1743 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.9505 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -0.3510 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.6308 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -1.6791 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 -1.4937 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -1.3252 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 0.6993 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 2.0640 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -2.5032 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -2.3178 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -1.2491 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6699 0.7755 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 2.5897 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -2.8226 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 2.5386 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 -0.1988 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -1.4569 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 0.1811 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 3.0221 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -1.4412 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -1.1063 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 -2.1531 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 1.4611 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 2.0095 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -2.8966 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -2.5662 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 -2.0084 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 1.5920 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 2.9850 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -3.4641 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 2.8676 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4091 -0.1399 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 1 2 -1 M END > 40536974 > 0.8 > 1 6 7 3 5 8 2 4 > 40 1 -0.08 10 0.1 11 -0.14 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.3 40 0.15 41 0.15 42 0.15 5 -0.12 6 0.15 7 0.28 8 -0.05 9 0.54 > 4 > 6 1 3 acceptor 1 4 cation 5 1 13 18 23 25 rings 6 10 14 15 19 20 24 rings 6 12 16 17 21 22 26 rings 6 4 5 6 8 9 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 026A8B8E00000001 > 93.7622 > 30.448 > 10006869 2 17989209209787713929 10369192 42 17970067957967641516 10382601 240 18339918324648110836 11135609 12 18113896039900222872 11370993 144 18408608041961983249 11475781 23 17024278935244224527 12422481 6 18266433526131721496 12633257 1 18270970046762796419 12644460 14 18343300383712964866 12892183 10 18339087085652751577 13103583 49 18192735387989254939 13140716 1 18267015059881579021 13540713 4 18189601783259246549 13583140 156 17897423035145560838 13782708 43 13336384985572223728 13878862 14 18199730502208458605 14028597 1 17775287184100076832 14178342 30 17980194519555620318 14347424 109 18340210700642436777 14739800 52 16845278492832060544 14950920 106 18340783567712209739 14955137 171 18057046796477145046 15238133 3 16415484809594069763 15475509 35 17676768673728204811 15475509 84 18058176020399077329 16994733 274 15840700941884051912 17349148 13 12035717704755488949 17913733 40 18200302338185107736 1813 80 17916028954237358318 19784866 170 18262517120973462965 20028762 73 17476077303181140190 20691752 17 17967800682948600502 20739085 24 18339092522590991373 21421861 104 18411694383827738536 21927370 108 18055356834901268962 22182313 1 18189037759558616228 22849341 161 17988369152670074762 23559900 14 17821730498784365103 25147074 1 17987782129250782903 3117164 225 18268150847203953641 3411729 13 18341615962069634048 341906 21 15410892968466628779 3421961 26 18335986384957010346 350125 39 18341052921774473028 376196 1 16698354190651503960 392239 28 18187633722117820482 460360 51 18339920403101662848 5104073 3 18412272731518419835 5895379 119 16486150395798635832 59755656 215 18412267259561617060 6371380 46 17971467400178109741 6823239 73 18114458976899832984 7495541 125 18187650154715370462 8863177 126 18114476616768809339 9841814 1 18339638937236918322 > 522.2 11.51 3.36 1.62 12.81 0.14 0.48 0.28 4.61 -5.66 0.46 0.36 0.05 1.16 > 1146.002 > 282.2 > 2 5 10 $$$$