In comparison, for HCB, significant differences in the distribution of functional groups are visible. The hydrophobic aromatic and alkane groups show high contributions in every SOM type. The SOM I case shows HCB exhibiting exceptional behavior, whereby higher proportions of hydrophilic groups, e.g., carboxylate and ketone groups, are also recognizable, but where the overall values are also low. The higher interaction energies occurring in SOM II and III underline the importance of aromatic and alkane groups for the interaction of HCB with the HS structures. Overall, the interaction energies reflect the strong hydrophobicity of HCB, which alters the distribution of preferred functional groups compared to SAA.