TABLE 2.

Atomic charge from electrostatic potential of individual atoms of compounds A, 5, and 10

Atom (Charge Distribution Numbering)	Atomic Charge
	Compound A	Compound 5	Compound 10
N1	−0.45	−0.448	−0.449
C1	0.318	0.307	0.307
C2	0.217	0.243	0.241
C3	0.433	0.414	0.414
N2	−0.484	−0.482	−0.481
C4	0.229	0.234	0.226
C5	0.099	0.1	0.104
N3	−0.382	−0.391	−0.39
S1	−0.203	−0.198	−0.193
C6	0.373	0.397	0.379
N4	−0.364	−0.396	−0.379
N5	−0.262	−0.207	−0.224
C7	0.373	0.348	0.395
S2	−0.011	−0.029	−0.03
S3	−0.268	−0.183	−0.245
C8	0.152	−0.144	−0.157
C9	0.076		0.197
C10			0.777
N6			1.079
O1			−0.61

Charge distribution for carbon, nitrogen and sulfur atoms of compounds A, 5 and 10 are shown. Units for the atomic charge are relative units to the total charge of the molecule. See Fig. 7 for compound numbering schemes.