sim/src/tests/heteroatom_organics/test_CH3SCH3.xyzcmp


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CH3SCH3.mmp
S 0.374000 0.689000 0.032000
C 0.769000 -1.093000 0.035000
C -1.450000 0.591000 0.032000
H 0.450000 -1.573000 -0.895000
H 0.302000 -1.596000 0.887000
H 1.854000 -1.186000 0.125000
H -1.811000 0.006000 0.883000
H -1.824000 0.155000 -0.899000
H -1.832000 1.611000 0.121000