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Structure of compound 10E in Figure 2 is reported as compound 6 in Ref. 9 and as AT-61 in Ref. 10. CCDC 826064 & 826065 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via
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Conformers were generated for every compound modeled using torsional sampling (MCMM) (a) followed by energy minimization to a convergence gradient of 0.005 using MMFFs with a distance dependent dielectric model of 2r. (b) An RMSD of 0.25 and a 15 kcal/mol energy window were used as criterion to limit the number of conformers output with an upper limit of 1000 being possible. None of the compounds resulted in more than 100 conformers given these limits. (MacroModel, version 9.8, Schrödinger, LLC, New York, NY, 2010.) (a) MCMM-Monte Carlo Multiple Minimum
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