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path: root/sim/src/tests/heteroatom_organics/test_C4H8S.xyzcmp
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C4H8S.mmp
S 0.394000 1.848000 0.275000
C 1.196000 0.196000 0.012000
C -1.324000 1.149000 0.258000
C -1.204000 -0.289000 -0.263000
C 0.114000 -0.855000 0.281000
H 2.051000 0.104000 0.685000
H 1.558000 0.139000 -1.018000
H -1.725000 1.170000 1.275000
H -1.956000 1.774000 -0.376000
H -2.064000 -0.893000 0.049000
H -1.188000 -0.289000 -1.361000
H 0.370000 -1.813000 -0.185000
H 0.022000 -1.024000 1.361000