B3WYP2 -OEChem-04012118402D 28 31 0 0 0 0 0 0 0999 V2000 4.6660 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1118 -1.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 -1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 -1.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 0.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1175 0.0000 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 $$$$