Table 1. A description of the file-format used in the HOPV15 data file.

Line	Contents
1	SMILES of molecule
2	InChI of molecule
3	Experimental data (as CSV)
4	‘Pruned’ smiles of molecule
5	Total number of conformers
	For each conformer (N=index, n= number of atoms)
L=5+(N *n)	Conformer number
L+1	Number of atoms
L2=L+2-> L+2+(N*n)	Atomic element, X, Y, Z coordinates
	For each functional:
L2+1-> L2+5	Calculated Data (as CSV)