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. Author manuscript; available in PMC: 2015 Jul 1.
Published in final edited form as: J Comput Aided Mol Des. 2014 Jun 14;28(7):711–720. doi: 10.1007/s10822-014-9747-x

Fig. 1.

Fig. 1

Shown are compounds representing some of the extrema in the set. 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene (mobley_4546566) has the largest molecular weight, while methane has the smallest. Methane, among others, has the smallest dipole moment, while 4-nitroaniline (mobley_6082662) has the largest. Experimental hydration free energies range from 3.43 kcal/mol for octafluorocyclobutane (mobley_1723043) to −25.47 kcal/mol for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol (mobley_9534740), while calculated values range from 3.43 kcal/mol for decane (mobley_2197088) to −21.71 kcal/mol for cyanuric acid (mobley_6239320).