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0040422908
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note
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Preminimizations of models by molecular mechanics (MM) calculation with ESFF force field were conducted in Discover 95.0.0, available from MSI. Semiempirical optimizations and LUMO calculations of models by PM3 were conducted in InsightII/Mopac, available from MSI. Coordinates were transferred to Chem 3D Plus, version 3.1.2, for visualization.
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