23955822 -OEChem-04252405303D 50 55 0 1 0 0 0 0 0999 V2000 -0.4341 3.1714 -0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -1.0112 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 1.5704 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -0.7566 -1.2864 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6277 0.8298 -0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -0.1045 -0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7943 0.8259 0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3951 -1.1034 1.0687 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1556 -1.8650 0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4308 0.8167 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -0.2386 2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.1711 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -2.6454 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -1.7341 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.3987 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 2.1587 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -0.9243 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 0.3882 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -1.3937 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -0.6149 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.3827 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 1.2129 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -0.5489 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 0.7449 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -2.3494 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 2.3841 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -1.8213 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -2.5625 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 0.5510 2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 1.7951 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.2567 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -0.8279 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 3.0224 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 2.2678 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -3.4103 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 -3.1810 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -1.1813 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 -2.3568 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 0.9347 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -2.3876 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -1.5396 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -0.9046 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.4024 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.2233 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -2.5479 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -3.0753 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -2.4712 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 2.9786 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 1.7634 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 3.0643 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 23955822 > 0.6 > 1 > 26 1 -0.57 12 0.06 14 0.27 15 -0.29 16 0.57 17 -0.14 18 0.12 19 0.41 2 -0.36 20 -0.29 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 39 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 5 -0.48 6 0.57 7 0.14 9 0.14 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 5 6 7 12 16 rings 5 6 7 8 10 11 rings 6 17 18 21 22 23 24 rings 6 4 6 7 15 19 20 rings 6 4 6 8 9 13 14 rings 6 5 6 8 9 17 18 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 016D896E00000001 > 109.1538 > 53.777 > 10369192 42 16051778672575990672 10863032 1 18336265747110576067 10948715 1 18339365163056993449 11578080 2 17128732702342303475 12236239 1 18343865528758690775 12403260 363 18337667512608293042 12403814 3 18342175532084013187 12422481 6 18127432067878829547 12592029 89 18341338773317641843 12788726 201 17346609598651154947 13140716 1 18263930934013142440 13224815 77 18408885165836155640 14142880 1 18272943704283448393 14251751 93 18266454300350422510 14739800 52 17631718496342621360 14790565 3 18412830162049137565 15196674 1 18408322172511172189 15309172 13 18340779143146684355 16945 1 17903638476041029541 17349148 13 18040710351269056802 17492 54 18337661036050831631 200 152 18409445873621495619 20775438 99 16186872453720215335 21033648 29 16515678923092302583 21267235 1 18336553732809392486 23402539 116 18412256212504746591 23419403 2 16408664646372935661 23559900 14 17240774973475516418 2838139 119 18118394060913949309 3286 77 17774994691767158904 34934 24 18336263565166859028 350125 39 18336828572488924828 4340502 62 16660358199672970161 469060 322 17830747804044555890 474 4 18116151245986730356 5104073 3 18408608037044745424 9709674 26 18334864870507163010 9981440 41 17545872093946726896 > 507.5 8.23 2.83 1.43 7.28 0.68 0.54 0.17 0.1 1.33 -0.55 -1.08 -0.24 -1.1 > 1148.324 > 264 > 2 5 10 $$$$