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PM7 Hydrogen isocyanate GR=JANAF86 <N-H> <C-N> <C-N-H> <C-O> <O-C-N> HWT=0.5 H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 N 0.98700000 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 1.20700000 +1 128.1000000 +1 0.0000000 +0 2 1 0 O 1.17100000 +1 180.0000000 +1 -179.9923407 +1 3 2 1