1 6 Acetonitrile
2 1 N 1.330123 0.000000 0.000000 211 2
3 2 C 0.160763 0.000000 0.000000 210 1 3
4 3 C -1.294533 0.000000 0.000000 212 2 4 5 6
5 4 H -1.657846 0.055231 -1.022474 213 3
6 5 H -1.657846 -0.913104 0.463405 213 3
7 6 H -1.657846 0.857873 0.559068 213 3
8