# 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 BRL BRL '5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ET' non-polymer 44 25 M # data_comp_BRL # 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 BRL S1 S . 0.000 BRL O2 O . 0.000 BRL O4 O . 0.000 BRL O13 O . 0.000 BRL N3 N . 0.000 BRL N16 N . 0.000 BRL N18 N . 0.000 BRL C2 C . 0.000 BRL C4 C . 0.000 BRL C5 C . 0.000 BRL C6 C . 0.000 BRL C7 C . 0.000 BRL C8 C . 0.000 BRL C9 C . 0.000 BRL C10 C . 0.000 BRL C11 C . 0.000 BRL C12 C . 0.000 BRL C14 C . 0.000 BRL C15 C . 0.000 BRL C16 C . 0.000 BRL C17 C . 0.000 BRL C19 C . 0.000 BRL C20 C . 0.000 BRL C21 C . 0.000 BRL C22 C . 0.000 BRL HN3 H . 0.000 BRL H5 H . 0.000 BRL H61 H . 0.000 BRL H62 H . 0.000 BRL H8 H . 0.000 BRL H9 H . 0.000 BRL H141 H . 0.000 BRL H142 H . 0.000 BRL H151 H . 0.000 BRL H152 H . 0.000 BRL H161 H . 0.000 BRL H162 H . 0.000 BRL H163 H . 0.000 BRL H11 H . 0.000 BRL H12 H . 0.000 BRL H19 H . 0.000 BRL H20 H . 0.000 BRL H21 H . 0.000 BRL H22 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 BRL S1 C2 single BRL S1 C5 single BRL O2 C2 double BRL O4 C4 double BRL O13 C10 single BRL O13 C14 single BRL N3 C2 single BRL N3 C4 single BRL N3 HN3 single BRL N16 C15 single BRL N16 C16 single BRL N16 C17 single BRL N18 C17 double BRL N18 C19 single BRL C4 C5 single BRL C5 C6 single BRL C5 H5 single BRL C6 C7 single BRL C6 H61 single BRL C6 H62 single BRL C7 C8 double BRL C7 C12 single BRL C8 C9 single BRL C8 H8 single BRL C9 C10 double BRL C9 H9 single BRL C10 C11 single BRL C11 C12 double BRL C11 H11 single BRL C12 H12 single BRL C14 C15 single BRL C14 H141 single BRL C14 H142 single BRL C15 H151 single BRL C15 H152 single BRL C16 H161 single BRL C16 H162 single BRL C16 H163 single BRL C17 C22 single BRL C19 C20 double BRL C19 H19 single BRL C20 C21 single BRL C20 H20 single BRL C21 C22 double BRL C21 H21 single BRL C22 H22 single