# data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level MSH MSH '3-METHANESULFONYL-HEXANE ' non-polymer 26 10 M # data_comp_MSH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MSH S1 S . 0.000 MSH O2 O . 0.000 MSH O3 O . 0.000 MSH C4 C . 0.000 MSH C5 C . 0.000 MSH C6 C . 0.000 MSH C7 C . 0.000 MSH C8 C . 0.000 MSH C9 C . 0.000 MSH C10 C . 0.000 MSH HC41 H . 0.000 MSH HC42 H . 0.000 MSH HC43 H . 0.000 MSH HC51 H . 0.000 MSH HC52 H . 0.000 MSH HC53 H . 0.000 MSH HC61 H . 0.000 MSH HC62 H . 0.000 MSH HC71 H . 0.000 MSH HC81 H . 0.000 MSH HC82 H . 0.000 MSH HC91 H . 0.000 MSH HC92 H . 0.000 MSH H101 H . 0.000 MSH H102 H . 0.000 MSH H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MSH S1 O2 double MSH S1 O3 double MSH S1 C4 single MSH S1 C7 single MSH C4 HC41 single MSH C4 HC42 single MSH C4 HC43 single MSH C5 C6 single MSH C5 HC51 single MSH C5 HC52 single MSH C5 HC53 single MSH C6 C7 single MSH C6 HC61 single MSH C6 HC62 single MSH C7 C8 single MSH C7 HC71 single MSH C8 C9 single MSH C8 HC81 single MSH C8 HC82 single MSH C9 C10 single MSH C9 HC91 single MSH C9 HC92 single MSH C10 H101 single MSH C10 H102 single MSH C10 H103 single