Good morning Dear Community

I want to start to work with Natural deep eutectic solvents (NADES). Though there are several approaches to work with this kind of mixtures, the more accurate according to several authors is the development of one hybrid pseudo-molecule composed of different molecules with different ratios. This article is an example:

COSMO-RS in prescreening of Natural Eutectic Solvents for phenolic extraction from Teucrium chamaedrys, https://doi.org/10.1016/j.molliq.2023.122649

In fact, this group gives the hybrid molecules as supplementary material in extension .mol2. I tried to open this type of file with COSMOtherm or COSMOQuick and it is not possible. One workmate converted the files in format .sdf but when I try to open in COSMOQuick and obtain the file .mcos to work in COSMOtherm, there is a message saying to me, that, evidently, it is not possible, because there is a mixture of several molecules.

My question is: how can we develop this type of hybrid molecules to work after in COSMOtherm? Is it necessary TURBOMOLE to develop this kind of hybrid molecules or can they be developed in another type of software that obtains geometry optimization?

Thank you so much for your help

Best regards