2854727 -OEChem-04242416513D 43 45 0 0 0 0 0 0 0999 V2000 0.2026 2.5486 0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -2.5016 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -3.7326 0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 0.6893 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -2.0285 -0.4596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 0.7523 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 0.9929 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 2.1342 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 2.3791 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 2.5068 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.2831 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -0.9906 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.3858 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 1.0523 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -1.3417 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -0.2641 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 2.0693 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 -0.5687 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -2.3416 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -2.7974 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 1.7633 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 0.4458 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -2.4360 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 0.5684 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -0.0238 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 0.2330 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.9636 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 2.1550 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 2.8848 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 3.1419 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 2.5737 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 1.8484 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 3.5318 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 3.1050 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 -1.5887 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.3781 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -3.3309 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -1.6002 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 2.5530 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 0.2079 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 -1.6815 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -3.3307 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -2.0848 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 2854727 > 0.8 > 1 3 5 4 2 > 24 1 -0.57 11 0.11 12 0.12 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.06 3 -0.57 34 0.15 35 0.15 39 0.15 4 -0.84 40 0.15 5 -0.47 6 0.37 7 0.37 > 4.2 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 11 12 13 14 15 16 rings 6 14 16 17 18 21 22 rings 6 4 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002B8F4700000001 > 87.8355 > 35.543 > 104564 63 18195814200202320174 10670039 82 17757843595445892260 10688039 33 17899698152769218923 10967382 1 18268710515770490956 1100329 8 18120083992726150418 11045515 52 17764856292890868847 11582403 64 16157041264359055333 12236239 1 17417242114241095885 12422481 6 18124344780930657987 12553582 1 17548416359658055372 12730499 353 17972597681062741109 12788726 201 18193540380255170235 13140716 1 18412260666776027880 13583140 156 16805593768375331600 138480 1 17185876090905773979 14178342 30 18265886029454988488 14223421 5 18122058981949829568 14787075 74 18272649056847483017 14790565 3 18268724822523611280 15309172 13 18337955575954520521 16945 1 18341048498173955116 17138139 8 17698683109423207957 17357779 13 17979904231279638302 18186145 218 18199469870174889148 20510252 161 18054225711575176784 20602899 9 15985100820959560246 20739085 24 17833856888100233536 21033648 29 18262224522369643996 21041028 32 17905614650207041683 21197605 99 18341345465604533755 21524375 3 18339640049337724213 22182313 1 18129959969686276166 22182937 141 18412266159369338192 22907989 373 18118682364133884037 2334 1 18196369441137799076 23419403 2 17055323627983021367 23558518 356 18188771781177063938 23559900 14 18272932714163491148 238 59 17614241552048542221 25 1 18340200770023991772 2748010 2 18269837669949968604 283562 15 18122054570892056426 298252 57 17346025676340856621 335352 9 18268429045378606044 350125 39 18195252349919197912 352729 6 18343306968061580772 4340502 62 18268728138459260849 474 4 18198904695591880241 5104073 3 18339069506705258544 633830 44 17914903023949246285 81228 2 18043530736085808329 8272917 22 17911241620396167581 9709674 26 18342459261823686934 9981440 41 16910832570197609704 > 445.76 6.94 3.99 1.27 4.76 2.49 -0.04 -5.23 -0.26 -2.92 -0.35 -1.18 0.5 0.5 > 961.983 > 243.8 > 2 5 10 $$$$