sim/src/tests/heteroatom_organics/test_CH3SH.xyzcmp


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CH3SH.mmp
S -1.182000 0.052000 0.690000
C 0.163000 -0.229000 -0.530000
H -0.665000 1.164000 1.253000
H -0.106000 -1.137000 -1.073000
H 1.121000 -0.387000 -0.033000
H 0.236000 0.596000 -1.241000