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SYMMETRY PM7 Acetonitrile D=3.92 I=12.21 IR=LLNBS82 HR=NIST DR=NLM1967 H=17.7 S=58.17 CP=12.48 C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 1.43704144 +1 0.0000000 +0 0.0000000 +0 1 0 0 H 1.10677351 +1 111.9212355 +1 0.0000000 +0 2 1 0 H 1.10677351 +0 111.9212355 +0 120.0000000 +0 2 1 3 H 1.10677351 +0 111.9212355 +0 -120.0000000 +0 2 1 3 N 1.15704846 +1 180.0000000 +0 0.0000000 +0 1 2 3