; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-19 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 #include "Conformer3D_COMPOUND_CID_2733285.itp" [ system ] Conformer3D_COMPOUND_CID_2733285 [ molecules ] ; Molecule nmols Conformer3D_COMPOUND_CID_2733285 1