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eV
PM3 PRECISE XYZ C -2.655 1 -0.128 1 -0.603 1 H -2.863 1 -0.42 1 -1.621 1 H -3.468 1 0.14 1 0.058 1 C -1.203 1 -0.089 1 -0.092 1 H -0.985 1 0.221 1 0.983 1 O -0.076 1 -0.461 1 -1.01 1 C 1.229 1 -0.343 1 -0.279 1 O 1.422 1 0.735 1 0.745 1 C 2.371 1 -1.333 1 -0.58 1 H 2.067 1 -2.015 1 -1.376 1 H 3.259 1 -0.783 1 -0.896 1 H 2.605 1 -1.908 1 0.317 1 Bond info. 1 2 1 1 3 1 1 4 2 4 5 1 4 6 1 6 7 1 7 8 2 7 9 1 9 10 1 9 11 1 9 12 1