67824691 -OEChem-04262417333D 45 49 0 1 0 0 0 0 0999 V2000 -4.4031 -1.4268 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 1.3358 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -1.1293 -0.5363 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4621 1.1207 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 0.1495 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3120 1.4145 -0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2531 0.0284 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 1.1426 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -1.3276 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -1.1253 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -2.2850 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -0.1468 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -2.4482 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 2.5845 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.7336 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 0.6737 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 2.4018 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -1.4395 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 1.3843 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 -0.7324 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 0.6577 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -1.8148 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 1.7156 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.3217 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 1.7096 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 1.0672 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 1.9797 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -2.2313 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -1.4731 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -2.1662 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -3.2162 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 -0.0418 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -0.3358 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -2.9280 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -3.1015 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 3.5872 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 3.2329 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -2.5252 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.4682 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7485 -2.3504 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.9354 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -2.4829 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 2.2391 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 0.8332 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 2.3924 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 67824691 > 0.6 > 1 3 2 > 24 1 -0.36 10 -0.18 11 0.27 13 0.18 14 -0.29 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 5 0.45 6 0.14 7 -0.33 9 0.27 > 3 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 5 4 7 10 15 16 rings 6 15 16 18 19 20 21 rings 6 3 5 6 8 9 12 rings 6 3 5 7 10 11 13 rings 6 4 5 6 7 14 17 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 040AEC3300000001 > 73.586 > 46.102 > 10967382 1 18340492290928837532 11132069 177 18410291384961932757 11405975 8 18334017177254709457 11680986 33 18341618066408222543 11796584 16 16805312323442215787 11961588 58 12175034684902672146 12011746 2 18342459201989452902 12236239 1 17822013116839353428 12403259 415 18271529779215883752 12633257 1 18260261919492600552 13140716 1 18410851079493901416 13224815 77 18202566193744788155 13583140 156 17749932449588725991 13675066 3 18412265038630735227 14178342 30 18341616958264761152 14223421 5 18340207397052696589 14790565 3 18121222249607591348 14866123 147 17045151788168960810 15196674 1 18410576192870240381 15536298 74 18272655623187755998 15788980 27 17313103034140887009 1601671 61 18410860962588222052 16945 1 18196932391033094404 17349148 13 18339916121134728751 17492 89 18411705404403324063 1813 80 17167581596257142708 20028762 73 18129379465558931919 20645477 70 18131070394509238927 20715895 44 18194394499259188013 20739085 24 18335421283715863612 21033648 29 17774988073206816338 21267235 1 18339374031806159934 21637258 2 16009011866844486850 21859007 373 17533763928642059581 221490 88 18337966631210682231 22182313 1 18269830931003798284 23184049 59 18340759391061477876 2334 1 18412262869856782892 23559900 14 18341055120797377838 2748010 2 18269274573772532678 335352 9 18338518517354521837 34934 24 18340197493027131543 394222 165 17824831285364270656 465052 167 18114181998959609506 484985 159 15656010158285937458 49207404 50 18340210785935120898 495365 180 17916852548053410056 5104073 3 18409733967258848249 7364860 26 18272935981789487374 9709674 26 18410581699277244407 > 451.63 9.76 2.74 1.08 7.65 0.14 -0.28 -0.03 -2.77 -0.32 0.29 -0.41 -0.28 1.25 > 1005.622 > 241.6 > 2 5 10 $$$$