81596 -OEChem-09032120223D 22 22 0 0 0 0 0 0 0999 V2000 0.3695 0.4023 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -0.9241 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -0.8497 -1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 1.3606 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.0452 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 0.1456 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 1.1423 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -1.1142 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 0.8791 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -1.3776 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -0.3287 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -0.3809 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 1.3470 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.3594 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 1.7789 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 1.0647 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 2.1440 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -1.8945 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 1.6567 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -2.3585 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -0.5854 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -1.8138 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 81596 > 0.6 > 1 31 11 6 28 25 19 9 13 12 17 23 8 20 2 14 10 4 15 21 7 30 16 5 3 24 22 29 26 18 27 > 18 1 -0.36 10 -0.15 11 0.66 12 -0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.5 3 -0.57 4 0.28 5 0.06 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 4 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 6 7 8 9 10 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00013EBC00000001 > 29.2101 > 25.43 > 11031198 65 11891329842343749256 12032990 46 18188776179555891043 12251169 10 11815891271161249602 12716758 59 18260545649680511065 12932764 1 17458052772885348561 13296908 3 18410293648367486808 14325111 11 18408882966464863913 15219456 202 18341328997776605049 15775835 57 17603581894069654681 17834072 14 18342449323279835400 18186145 218 18114174237853582445 200 152 17489583463523990525 20201158 50 18343586222218400694 20279233 1 18342174492200806576 20645476 183 16588021333702598651 20645477 70 18273213105669012630 20653085 51 17894634768521282449 21119208 17 16950562160135775270 22802520 49 18335986462414049833 23402539 116 18337096887269024933 23403322 49 18341335470693474206 23552423 10 18041841838864943945 23559900 14 18409722929683351472 3248919 1 18060425711293577120 57812782 119 18413668010945866006 7364860 26 18194685001750707244 8030462 33 17022894662061087489 81228 2 17843134614465244952 93112 12 18260829323358814716 9882013 296 11815886868877793378 > 229.35 6.46 1.46 0.87 2.46 0.03 -0.1 -1.45 -0.93 -0.17 0.03 0.12 -0.09 0.5 > 468.418 > 132.6 > 2 5 10 $$$$