B3LYC9 -OEChem-04022105532D 51 55 0 0 0 0 0 0 0999 V2000 14.2619 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8695 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 2.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 -0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8695 -0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3445 2.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6542 2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6542 -0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3445 -0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 0.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 4 42 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 6 25 1 0 0 0 0 7 25 2 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END $$$$