PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

Table 1 Quadrupole statistics

	Minimum	Median	Mean	Maximum	Standard Deviation
Q_x	0.46	13.18	15.01	370.31	± 8.07
Q_y	0.46	3.49	3.81	67.99	± 1.80
Q_z	0.46	1.39	1.52	11.78	± 0.65

Distribution of the quadrupole moment components (Q_x, Q_y, and Q_z), in units of Å⁵, for the 17.1 million molecules considered from the PubChem Compound database.

ISSN: 1758-2946