8421 -OEChem-03282403593D 28 28 0 0 0 0 0 0 0999 V2000 -1.7978 1.6983 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -0.6938 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 0.3605 0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -0.2460 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.3607 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 0.2320 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 0.7319 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.5612 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 0.6243 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -0.5761 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -1.6687 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 2.5974 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -1.1379 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -1.2160 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 0.4422 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -0.4700 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 1.2022 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 1.6705 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -2.4192 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 -2.6064 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 1.0101 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -0.5355 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 3.0439 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 2.0809 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 3.3951 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -2.1422 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -0.4423 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -1.1732 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 8421 > 0.6 > 2 11 23 19 3 21 8 24 14 5 9 17 13 7 15 22 6 20 18 16 10 1 4 12 > 18 1 -0.36 10 0.08 11 -0.15 12 0.28 13 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.99 4 0.14 5 -0.14 6 0.27 7 -0.15 8 -0.15 9 0.08 > 4 > 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 5 7 8 9 10 11 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000020E500000002 > 46.8232 > 25.376 > 11132069 177 18410582755706947061 11401426 45 18335976553977394911 12932764 1 17274810351381030246 13024252 1 12252177472230696487 13140716 1 18047483493024957099 13380535 21 18122921827593624567 14325111 11 18337110069035053686 14577589 140 12324244970515969736 14614273 12 18041555828582084645 14897335 6 18191584147163468181 15219456 202 18201726089947590038 15490181 7 17611468523756849605 16945 1 18335718164133395519 17846911 113 18409445920702605586 200 152 18410001165701028007 20510252 161 18413672400571416672 20525323 117 18409449150623435699 20671657 1 17762062034069449891 21339142 36 18341037601836904021 21501502 16 18265049124479861058 2334 1 17687757446275743359 23402539 116 18339633529408700487 23557571 272 18060426810736561661 2748010 2 18118977892380723751 43471831 8 18187079512528588146 53655031 270 18259983781821666291 6333449 129 18411417276242066956 81228 2 18336562546366841249 > 250.81 6.24 2.01 0.8 5.72 1.04 -0.01 0.15 0.28 -1.86 0.34 -0.02 0.04 -0.12 > 506.996 > 148.1 > 2 5 10 $$$$