Table 9.

Different values of Mulliken loads and Fukui indices of neutral and protonated inhibitory molecules.

Inhibitors	NSQN		CSQN
Forms	Neutral	Protonated	Neutral	Protonated
Atoms
C1	-0.039	-0.051	-0.044	-0.059
C2	-0.022	-0.058	-0.024	-0.048
C3	-0.113	-0.096	-0.113	-0.089
C4	0.251	0.219	0.249	0.225
C5	0.184	0.111	0.171	0.201
C6	-0.095	-0.090	-0.086	-0.075
N7	-0.240	-0.222	-0.230	-0.300
C8	0.391	0.445	0.394	0.442
C9	0.129	0.169	0.112	0.179
N10	-0.332	-0.206	-0.293	-0.249
C11	-0.126	-0.105	-0.098	-0.074
O12	-0.544	-0.308	-0.529	-0.483
C13	-0.008	-0.039	-0.011	-0.019
C14	0.173	-0.053	0.197	0.065
C15	-0.069	-0.047	-0.061	-0.042
C16	-0.099	-0.080	-0.088	-0.070
C17	-0.115	-0.099	-0.060	-0.034
C18	-0.121	-0.107	-0.061	-0.037
C19	0.293	0.261	0.194	-0.001
N31	-0.246	-0.283	—	—
C32	-0.002	-0.006	—	—
C36	-0.002	-0.005	—	—
C31	—	—	—	—
Cl 31	—	—	-0.207	-0.060
TNC	-2.173	-1.983	-1.905	-1.640