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