Cocaine (COC) Summary

QUANTUM MECHANICS

Energies
Distances

Experimental energy

ΔΔG QM B3LYP (kcal/mol)	-0.008

Conformations Table

	CN	EM	EM(370K)	DG B3LYP	RMSd Cl	RMSd Exp
	1	0	0	0	0.1181	0.6604
	2	0.0429	0.0526	0.0037	0.0935	0.7492
	3	1.156	1.4256	0.4631	0.1163	0.5073
	4	1.26	1.5538	0.4641	0.1243	0.7016
	5	1.56	1.9231	0.0011	0.2188	0.7517
	6	1.671	2.0605	0.0023	0.3440	0.6571

3D View

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Experimental Structure

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BioActive Compounds Energies

CL vs CL

3D View

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Cluster 1 Cluster 2