# 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 MR2 MR2 '3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCH' non-polymer 46 31 M # data_comp_MR2 # 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 MR2 C1 C . 0.000 MR2 C2 C . 0.000 MR2 C3 C . 0.000 MR2 C4 C . 0.000 MR2 C5 C . 0.000 MR2 C6 C . 0.000 MR2 C7 C . 0.000 MR2 C8 C . 0.000 MR2 C9 C . 0.000 MR2 C10 C . 0.000 MR2 C11 C . 0.000 MR2 C12 C . 0.000 MR2 C13 C . 0.000 MR2 C14 C . 0.000 MR2 C15 C . 0.000 MR2 C16 C . 0.000 MR2 C17 C . 0.000 MR2 C18 C . 0.000 MR2 C19 C . 0.000 MR2 C20 C . 0.000 MR2 C21 C . 0.000 MR2 C22 C . 0.000 MR2 C23 C . 0.000 MR2 C24 C . 0.000 MR2 N1 N . 0.000 MR2 O1 O . 0.000 MR2 O2 O . 0.000 MR2 O3 O . 0.000 MR2 O4 O . 0.000 MR2 O5 O . 0.000 MR2 O6 O . 0.000 MR2 H3 H . 0.000 MR2 H4 H . 0.000 MR2 H5 H . 0.000 MR2 H8 H . 0.000 MR2 H9 H . 0.000 MR2 H14 H . 0.000 MR2 H15 H . 0.000 MR2 H17 H . 0.000 MR2 H18 H . 0.000 MR2 H20 H . 0.000 MR2 H21 H . 0.000 MR2 H23 H . 0.000 MR2 H24 H . 0.000 MR2 HO3 H . 0.000 MR2 HO4 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 MR2 C1 C2 single MR2 C1 O1 single MR2 C1 O2 double MR2 C2 C3 double MR2 C2 C11 single MR2 C3 C4 single MR2 C3 H3 single MR2 C4 C5 double MR2 C4 H4 single MR2 C5 C6 single MR2 C5 H5 single MR2 C6 C7 double MR2 C6 C11 single MR2 C7 C8 single MR2 C7 N1 single MR2 C8 C9 double MR2 C8 H8 single MR2 C9 C10 single MR2 C9 H9 single MR2 C10 C11 double MR2 C10 C12 single MR2 C12 C13 single MR2 C12 C19 single MR2 C12 O1 single MR2 C13 C14 double MR2 C13 C18 single MR2 C14 C15 single MR2 C14 H14 single MR2 C15 C16 double MR2 C15 H15 single MR2 C16 C17 single MR2 C16 O3 single MR2 C17 C18 double MR2 C17 H17 single MR2 C18 H18 single MR2 C19 C20 double MR2 C19 C24 single MR2 C20 C21 single MR2 C20 H20 single MR2 C21 C22 double MR2 C21 H21 single MR2 C22 C23 single MR2 C22 O4 single MR2 C23 C24 double MR2 C23 H23 single MR2 C24 H24 single MR2 N1 O5 double MR2 N1 O6 double MR2 O3 HO3 single MR2 O4 HO4 single