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UHF PULAY SEXTET SYMMETRY PM7 Fe-CH3 DR=BLPB1989 D=0.9 Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 1.99320967 +1 0.0000000 +0 0.0000000 +0 1 0 0 H 1.08092963 +1 108.8822408 +1 0.0000000 +0 2 1 0 H 1.08092963 +1 108.8822408 +1 120.0000000 +1 2 1 3 H 1.08092963 +1 108.8822408 +1 -120.0000000 +1 2 1 3