B3WYP2 -OEChem-04022108123D 28 31 0 0 0 0 0 0 0999 V2000 0.7421 -2.9613 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 -1.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 2.5505 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.3677 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 1.1650 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -1.0776 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 0.5542 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 1.0290 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -0.8477 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.7433 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.8406 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 2.4882 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 0.2726 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 1.3307 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 3.1726 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -1.2126 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 0.7383 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -0.6449 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 3.1453 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -2.9248 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 2.9874 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 0.7048 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 2.4162 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 4.2541 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -2.5201 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 1.3635 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 -1.1035 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$