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note
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The PM3 semiempirical method in the RHF formalism was selected to carry out the calculations with the HyperChem program (HyperChem 6 Molecular Modeling System, Hypercube Inc., 2000). The distances between protons giving NOE correlations were initially fixed at 2.7-3 Å. In the final run of the calculation geometries were optimized without constraint.
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