All the aforementioned isomers may be grouped into macroscopically differentiable conformers. Specifically, we here adopt the interaction-pattern conformers identified with the graph-theory tool described in Section 2.1, Aggregate, in terms of hydrogen bonds, π-π interactions and π-OH contacts. Therefore, each interaction-pattern conformer includes, in general, several isomers and we account for such a multimolecular description of the con-former treating the molecular system as an equilibrated mixture of all the minimum energy structures with a total free energy given by Equation 1 ,