Table A3.

Pair-wise Interaction Energies for 4 and 1 with CB1 R Binding Pocket Residues, Conformational Energy Expense for Each Ligand Dock and the Combined Energy for Each Ligand/CB1 R Complex.

Residues	Compound 4		Compound 1
	Coulomb (kJ/mol)	vdW (kJ/mol)	Coulomb (kJ/mol)	vdW (kJ/mol)
K3.28	−92.84	−3.34	−72.02	−8.81
L3.29	−2.26	−13.49	0.53	−9.99
V3.32	0.71	−14.14	−1.04	−20.29
T3.33	−0.23	−4.78	−1.29	−11.01
F3.36	−4.32	−14.47	−1.11	−14.39
T3.37	0.05	−0.28	0.02	−2.86
I4.56	0.07	−0.46	−0.74	−3.61
Y5.39	−3.32	−6.69	−1.02	−6.59
W5.43	−1.41	−29.34	−0.70	−25.10
W6.48	−0.22	−0.76	−0.31	−0.84
I6.54	0.26	−5.21	0.25	−3.13
M6.55	1.48	−32.22	2.49	−28.36
D6.58	3.31	−15.72	5.67	−6.75
F7.35	−2.20	−9.98	−0.12	−1.03
C7.38	0.23	−5.28	−0.24	−0.61
S7.39	0.08	−4.81	−0.85	−5.75
C7.42	−0.65	−5.06	1.71	−6.03
SubTotal (kJ/mol)	−101.27	−166.03	−68.77	−155.14
SubTotal (kcal/mol)	−24.19	−39.66	−16.43	−37.05
Total (kJ/mol)	−267.30		−223.91
Total (kcal/mol)	−63.84		−53.48
Ligand Conf. Cost* (kcal/mol)	1.29		1.26
Combined Total (kcal/mol)	−62.55		−52.22

^*Energy calculated at the HF-6-31G* level (see Experimental Section).