# 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 CPD CPD '[1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-' non-polymer 84 48 M # data_comp_CPD # 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 CPD C1 C . 0.000 CPD C2 C . 0.000 CPD C3 C . 0.000 CPD C4 C . 0.000 CPD C5 C . 0.000 CPD C6 C . 0.000 CPD C7 C . 0.000 CPD C8 C . 0.000 CPD C9 C . 0.000 CPD C10 C . 0.000 CPD C11 C . 0.000 CPD C12 C . 0.000 CPD C13 C . 0.000 CPD C14 C . 0.000 CPD C15 C . 0.000 CPD C16 C . 0.000 CPD C17 C . 0.000 CPD C18 C . 0.000 CPD C19 C . 0.000 CPD C20 C . 0.000 CPD C21 C . 0.000 CPD C22 C . 0.000 CPD C23 C . 0.000 CPD C24 C . 0.000 CPD C25 C . 0.000 CPD C26 C . 0.000 CPD C27 C . 0.000 CPD C28 C . 0.000 CPD N1 N . 0.000 CPD N2 N . 0.000 CPD N3 N . 0.000 CPD N4 N . 0.000 CPD N5 N . 0.000 CPD N6 N . 0.000 CPD O1 O . 0.000 CPD O2 O . 0.000 CPD O3 O . 0.000 CPD O4 O . 0.000 CPD O5 O . 0.000 CPD O6 O . 0.000 CPD O7 O . 0.000 CPD O8 O . 0.000 CPD CL1 CL . 0.000 CPD CL2 CL . 0.000 CPD F1 F . 0.000 CPD F2 F . 0.000 CPD F3 F . 0.000 CPD P P . 0.000 CPD H1 H . 0.000 CPD H3 H . 0.000 CPD H41 H . 0.000 CPD H42 H . 0.000 CPD H5 H . 0.000 CPD H7 H . 0.000 CPD H8 H . 0.000 CPD H9 H . 0.000 CPD H10 H . 0.000 CPD H121 H . 0.000 CPD H122 H . 0.000 CPD H14 H . 0.000 CPD H15 H . 0.000 CPD H16 H . 0.000 CPD H17 H . 0.000 CPD H221 H . 0.000 CPD H222 H . 0.000 CPD H231 H . 0.000 CPD H232 H . 0.000 CPD H233 H . 0.000 CPD H241 H . 0.000 CPD H242 H . 0.000 CPD H251 H . 0.000 CPD H252 H . 0.000 CPD H261 H . 0.000 CPD H262 H . 0.000 CPD H271 H . 0.000 CPD H272 H . 0.000 CPD H273 H . 0.000 CPD H281 H . 0.000 CPD H282 H . 0.000 CPD H283 H . 0.000 CPD HN1 H . 0.000 CPD HN3 H . 0.000 CPD HN5 H . 0.000 CPD HO2 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 CPD C1 C2 single CPD C1 CL1 single CPD C1 CL2 single CPD C1 H1 single CPD C2 N1 single CPD C2 O1 double CPD C3 N1 single CPD C3 C4 single CPD C3 C5 single CPD C3 H3 single CPD C4 O2 single CPD C4 H41 single CPD C4 H42 single CPD C5 C6 single CPD C5 O5 single CPD C5 H5 single CPD C6 C7 double CPD C6 C8 single CPD C7 C9 single CPD C7 H7 single CPD C8 C10 double CPD C8 H8 single CPD C9 C11 double CPD C9 H9 single CPD C10 C11 single CPD C10 H10 single CPD C11 N2 single CPD C12 P single CPD C12 C13 single CPD C12 H121 single CPD C12 H122 single CPD C13 C14 double CPD C13 C15 single CPD C14 C16 single CPD C14 H14 single CPD C15 C17 double CPD C15 H15 single CPD C16 C18 double CPD C16 H16 single CPD C17 C18 single CPD C17 H17 single CPD C18 N3 single CPD C19 N3 single CPD C19 C20 single CPD C19 O8 double CPD C20 F1 single CPD C20 F2 single CPD C20 F3 single CPD C21 N4 single CPD C21 N5 single CPD C21 O7 double CPD C22 N5 single CPD C22 C23 single CPD C22 H221 single CPD C22 H222 single CPD C23 H231 single CPD C23 H232 single CPD C23 H233 single CPD C24 N4 single CPD C24 C25 single CPD C24 H241 single CPD C24 H242 single CPD C25 C26 single CPD C25 H251 single CPD C25 H252 single CPD C26 N6 single CPD C26 H261 single CPD C26 H262 single CPD C27 N6 single CPD C27 H271 single CPD C27 H272 single CPD C27 H273 single CPD C28 N6 single CPD C28 H281 single CPD C28 H282 single CPD C28 H283 single CPD N1 HN1 single CPD N2 O3 double CPD N2 O4 double CPD N3 HN3 single CPD N4 P single CPD N5 HN5 single CPD O2 HO2 single CPD O5 P single CPD O6 P double