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. Author manuscript; available in PMC: 2012 Nov 15.
Published in final edited form as: Bioorg Med Chem. 2011 Jun 1;19(22):6604–6607. doi: 10.1016/j.bmc.2011.05.046

Figure 1.

Figure 1

Weighted ECD spectra of compound 2 in the gas phase at the B3LYP/6-31G** level (red) and in MeOH at the B3LYP-SCRF/6-31G**//B3LYP/6-31G** level with the COSMO Model in MeOH (black) and its experimental ECD spectrum in MeOH (blue).