Table 2 XYZ-like file format for molecular structure and properties.

From: Quantum chemistry structures and properties of 134 kilo molecules

Line Content
1 Number of atoms na
2 Scalar properties (see Table 3)
3,…,na+2 Element type, coordinate (x, y, z, in Å), Mulliken partial charges (in e) on atoms
na+3 Harmonic vibrational frequencies (3na−5 or 3na-6, in cm−1)
na+4 SMILES strings from GDB-17 and from B3LYP relaxation
na+5 InChI strings for Corina and B3LYP geometries
  1. na=number of atoms.