723 -OEChem-03282413103D 12 11 0 0 0 0 0 0 0999 V2000 2.7870 0.9760 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -0.9528 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -1.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 1.2585 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 0.3859 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -0.4617 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -0.0540 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 0.0803 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 1.4609 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.5376 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 0.6685 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -0.6455 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 3 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 M END > 723 > 0.4 > 1 2 > 12 1 -0.65 10 0.15 11 0.5 12 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.15 > 2 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 7 anion 3 2 4 8 anion > 8 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 000002D300000001 > 13.5656 > 30.561 > 12932764 1 17489299815093348430 14325111 11 18410573980909237859 14390081 3 18413387661330019904 15310529 11 18343580758930102023 19973954 147 18411139112685368772 21040471 1 18410855503468296322 23552423 10 18261395507433256746 29004967 10 18260552238012643480 3248919 1 18409720751248708818 5460574 1 9223237346680379746 > 141.16 4.36 1.14 0.56 0.06 0.01 0 0.04 0 -0.01 0 0 0 0 > 272.178 > 85.2 > 2 5 10 $$$$