PubChem3D: a new resource for scientists

Table 1 PubChem3D properties and descriptors

	For each Compound	For each Conformer
MMFF94 partial charges	X
Pharmacophore features	X
Conformer model sampling RMSD	X
Diverse conformer ordering	X
Conformer identifier		X
MMFF94s Energy (minus coulombic terms)		X
Conformer volume		X
Steric shape moments		X
Shape self-overlap volume		X
Feature self-overlap volume		X
Shape fingerprint		X

Compound- and conformer-specific properties available for PubChem Compound records.

ISSN: 1758-2946