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. Author manuscript; available in PMC: 2012 Sep 22.
Published in final edited form as: J Phys Chem B. 2011 Aug 30;115(37):10957–10966. doi: 10.1021/jp2021352

Figure 1.

Figure 1

The covalent structure and atomic numbering of caffeine (1,3,7-trimethyl xanthine). The atomic partial charges for all atoms except those of the methyl groups (see Table 1) are also indicated.