# 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 S57 S57 '1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEX' non-polymer 42 21 M # data_comp_S57 # 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 S57 C1 C . 0.000 S57 O4 O . 0.000 S57 C4A C . 0.000 S57 C3A C . 0.000 S57 C2A C . 0.000 S57 CL CL . 0.000 S57 C1A C . 0.000 S57 C6A C . 0.000 S57 C5A C . 0.000 S57 O1 O . 0.000 S57 C6B C . 0.000 S57 C5B C . 0.000 S57 C4B C . 0.000 S57 C3B C . 0.000 S57 C2B C . 0.000 S57 C1B C . 0.000 S57 N1 N . 0.000 S57 C2C C . 0.000 S57 N3 N . 0.000 S57 C4C C . 0.000 S57 C5C C . 0.000 S57 H11 H . 0.000 S57 H12 H . 0.000 S57 H13 H . 0.000 S57 H3A H . 0.000 S57 H5A H . 0.000 S57 H6A H . 0.000 S57 H1B1 H . 0.000 S57 H1B2 H . 0.000 S57 H2B1 H . 0.000 S57 H2B2 H . 0.000 S57 H3B1 H . 0.000 S57 H3B2 H . 0.000 S57 H4B1 H . 0.000 S57 H4B2 H . 0.000 S57 H5B1 H . 0.000 S57 H5B2 H . 0.000 S57 H6B1 H . 0.000 S57 H6B2 H . 0.000 S57 H2C H . 0.000 S57 H4C H . 0.000 S57 H5C 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 S57 C1 O4 single S57 C1 H11 single S57 C1 H12 single S57 C1 H13 single S57 O4 C4A single S57 C4A C3A double S57 C4A C5A single S57 C3A C2A single S57 C3A H3A single S57 C2A C1A double S57 C2A CL single S57 C1A O1 single S57 C1A C6A single S57 C6A C5A double S57 C6A H6A single S57 C5A H5A single S57 O1 C6B single S57 C6B C5B single S57 C6B H6B1 single S57 C6B H6B2 single S57 C5B C4B single S57 C5B H5B1 single S57 C5B H5B2 single S57 C4B C3B single S57 C4B H4B1 single S57 C4B H4B2 single S57 C3B C2B single S57 C3B H3B1 single S57 C3B H3B2 single S57 C2B C1B single S57 C2B H2B1 single S57 C2B H2B2 single S57 C1B N1 single S57 C1B H1B1 single S57 C1B H1B2 single S57 N1 C2C single S57 N1 C5C single S57 C2C N3 double S57 C2C H2C single S57 N3 C4C single S57 C4C C5C double S57 C4C H4C single S57 C5C H5C single