HEADER REMARK b3lyp/6-31G* opt HETATM 1 C 1 0.000 0.000 0.000 HETATM 2 C 1 0.000 0.000 1.397 HETATM 3 C 1 1.205 0.000 -0.704 HETATM 4 H 1 -0.940 -0.005 -0.546 HETATM 5 C 1 1.211 -0.007 2.092 HETATM 6 C 1 2.407 0.005 0.003 HETATM 7 H 1 -0.940 -0.002 1.941 HETATM 8 H 1 1.225 -0.017 -1.790 HETATM 9 O 1 3.610 -0.067 -0.695 HETATM 10 C 1 2.422 -0.007 1.397 HETATM 11 H 1 1.217 -0.018 3.178 HETATM 12 C 1 4.300 1.061 -1.090 HETATM 13 H 1 3.374 -0.030 1.920 HETATM 14 C 1 3.697 2.403 -0.736 HETATM 15 O 1 5.333 0.912 -1.688 HETATM 16 H 1 4.359 3.181 -1.116 HETATM 17 H 1 3.584 2.511 0.348 HETATM 18 H 1 2.701 2.517 -1.175 CONECT 1 2 3 4 CONECT 2 1 5 7 CONECT 3 1 6 8 CONECT 4 1 CONECT 5 2 10 11 CONECT 6 3 9 10 CONECT 7 2 CONECT 8 3 CONECT 9 6 12 CONECT 10 5 6 13 CONECT 11 5 CONECT 12 9 14 15 CONECT 13 10 CONECT 14 12 16 17 18 CONECT 15 12 CONECT 16 14 CONECT 17 14 CONECT 18 14 END