Table 5. NPA Charges, e, on the Selected Atoms of the Compounds PBMP, BCC, and DBC, Computed at the B3LYP/6-311+G(d,p) Level with the Implicit Effects from Ethanol (for numbering, see Figures S4 and S5).

atom	charge (e)	atom	charge (e)	atom	charge (e)
PBMP		BCC		DBC
O1	–0.629	O1	–0.638	O1	–0.643
C6	0.503	C1	0.525	C1	0.525
C5	–0.286	C2	–0.100	C2	–0.105
C4	–0.094	C3	–0.108	C3	–0.106
C3	–0.091	C4	–0.093	C4	–0.096
C2	–0.178	C7	–0.031	C7	–0.196
C1	–0.152	C10	–0.421	C10	–0.420
C7	–0.078	C1′	–0.370	C1′	–0.370
C8	–0.616	Cl1	–0.007
C9	–0.134
C10	–0.093