# 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 RS1 RS1 '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer 48 28 M # data_comp_RS1 # 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 RS1 C1 C . 0.000 RS1 C2 C . 0.000 RS1 C3 C . 0.000 RS1 C4 C . 0.000 RS1 C5 C . 0.000 RS1 C6 C . 0.000 RS1 O11 O . 0.000 RS1 C12 C . 0.000 RS1 C13 C . 0.000 RS1 C14 C . 0.000 RS1 C15 C . 0.000 RS1 C16 C . 0.000 RS1 C17 C . 0.000 RS1 S22 S . 0.000 RS1 O23 O . 0.000 RS1 O24 O . 0.000 RS1 C25 C . 0.000 RS1 C26 C . 0.000 RS1 C29 C . 0.000 RS1 C30 C . 0.000 RS1 O31 O . 0.000 RS1 C32 C . 0.000 RS1 C33 C . 0.000 RS1 C40 C . 0.000 RS1 N41 N . 0.000 RS1 O42 O . 0.000 RS1 O43 O . 0.000 RS1 CL2 CL . 0.000 RS1 H251 H . 0.000 RS1 H252 H . 0.000 RS1 H291 H . 0.000 RS1 H292 H . 0.000 RS1 H301 H . 0.000 RS1 H302 H . 0.000 RS1 H321 H . 0.000 RS1 H322 H . 0.000 RS1 H331 H . 0.000 RS1 H332 H . 0.000 RS1 HN H . 0.000 RS1 HO H . 0.000 RS1 H1 H . 0.000 RS1 H3 H . 0.000 RS1 H4 H . 0.000 RS1 H6 H . 0.000 RS1 H13 H . 0.000 RS1 H16 H . 0.000 RS1 H17 H . 0.000 RS1 H14 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 RS1 C1 C2 double RS1 C1 C6 single RS1 C1 H1 single RS1 C2 C3 single RS1 C2 CL2 single RS1 C3 C4 double RS1 C3 H3 single RS1 C4 C5 single RS1 C4 H4 single RS1 C5 C6 double RS1 C5 O11 single RS1 C6 H6 single RS1 O11 C12 single RS1 C12 C13 double RS1 C12 C17 single RS1 C13 C14 single RS1 C13 H13 single RS1 C14 C15 double RS1 C14 H14 single RS1 C15 C16 single RS1 C15 S22 single RS1 C16 C17 double RS1 C16 H16 single RS1 C17 H17 single RS1 S22 O23 double RS1 S22 O24 double RS1 S22 C25 single RS1 C25 C26 single RS1 C25 H251 single RS1 C25 H252 single RS1 C26 C29 single RS1 C26 C33 single RS1 C26 C40 single RS1 C29 C30 single RS1 C29 H291 single RS1 C29 H292 single RS1 C30 O31 single RS1 C30 H301 single RS1 C30 H302 single RS1 O31 C32 single RS1 C32 C33 single RS1 C32 H321 single RS1 C32 H322 single RS1 C33 H331 single RS1 C33 H332 single RS1 C40 N41 single RS1 C40 O42 double RS1 N41 O43 single RS1 N41 HN single RS1 O43 HO single