SCN+.mol -ISIS- 3D 3 2 0 0 0 0 0 0 0 0 0 0.0485 -0.0001 0.0000 C 0 0 0 0 0 1.2707 0.0001 0.0002 N 0 0 0 0 0 -1.5561 0.0002 -0.0001 S 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1