# 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 CPS CPS '3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMINO' non-polymer 100 42 M # data_comp_CPS # 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 CPS C1 C . 0.000 CPS C2 C . 0.000 CPS C3 C . 0.000 CPS C4 C . 0.000 CPS C5 C . 0.000 CPS C6 C . 0.000 CPS C7 C . 0.000 CPS C8 C . 0.000 CPS C9 C . 0.000 CPS C10 C . 0.000 CPS C11 C . 0.000 CPS C12 C . 0.000 CPS C13 C . 0.000 CPS C14 C . 0.000 CPS C15 C . 0.000 CPS C16 C . 0.000 CPS C17 C . 0.000 CPS C18 C . 0.000 CPS C19 C . 0.000 CPS C20 C . 0.000 CPS C21 C . 0.000 CPS C22 C . 0.000 CPS C23 C . 0.000 CPS C24 C . 0.000 CPS C25 C . 0.000 CPS C26 C . 0.000 CPS C27 C . 0.000 CPS C28 C . 0.000 CPS C29 C . 0.000 CPS C30 C . 0.000 CPS C31 C . 0.000 CPS C32 C . 0.000 CPS N1 N . 0.000 CPS N2 N . 1.000 CPS O1 O . 0.000 CPS O2 O . 0.000 CPS O3 O . 0.000 CPS O4 O . 0.000 CPS O1S O . 0.000 CPS O2S O . 0.000 CPS O3S O . -1.000 CPS S S . 0.000 CPS H11 H . 0.000 CPS H12 H . 0.000 CPS H31 H . 0.000 CPS H32 H . 0.000 CPS H4 H . 0.000 CPS H6 H . 0.000 CPS H71 H . 0.000 CPS H72 H . 0.000 CPS H81 H . 0.000 CPS H82 H . 0.000 CPS H9 H . 0.000 CPS H101 H . 0.000 CPS H102 H . 0.000 CPS H103 H . 0.000 CPS H111 H . 0.000 CPS H112 H . 0.000 CPS H113 H . 0.000 CPS H121 H . 0.000 CPS H122 H . 0.000 CPS H13 H . 0.000 CPS H141 H . 0.000 CPS H142 H . 0.000 CPS H15 H . 0.000 CPS H161 H . 0.000 CPS H162 H . 0.000 CPS H17 H . 0.000 CPS H18 H . 0.000 CPS H19 H . 0.000 CPS H20 H . 0.000 CPS H211 H . 0.000 CPS H212 H . 0.000 CPS H213 H . 0.000 CPS H221 H . 0.000 CPS H222 H . 0.000 CPS H231 H . 0.000 CPS H232 H . 0.000 CPS H251 H . 0.000 CPS H252 H . 0.000 CPS H261 H . 0.000 CPS H262 H . 0.000 CPS H271 H . 0.000 CPS H272 H . 0.000 CPS H281 H . 0.000 CPS H282 H . 0.000 CPS H283 H . 0.000 CPS H291 H . 0.000 CPS H292 H . 0.000 CPS H293 H . 0.000 CPS H301 H . 0.000 CPS H302 H . 0.000 CPS H311 H . 0.000 CPS H312 H . 0.000 CPS H321 H . 0.000 CPS H322 H . 0.000 CPS HN1 H . 0.000 CPS HO2 H . 0.000 CPS HO3 H . 0.000 CPS 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 CPS C1 C2 single CPS C1 C12 single CPS C1 H11 single CPS C1 H12 single CPS C2 C11 single CPS C2 C15 single CPS C2 C19 single CPS C3 C4 single CPS C3 C19 single CPS C3 H31 single CPS C3 H32 single CPS C4 C5 single CPS C4 O4 single CPS C4 H4 single CPS C5 C6 single CPS C5 C9 single CPS C5 C10 single CPS C6 C7 single CPS C6 C18 single CPS C6 H6 single CPS C7 C8 single CPS C7 H71 single CPS C7 H72 single CPS C8 C9 single CPS C8 H81 single CPS C8 H82 single CPS C9 C20 single CPS C9 H9 single CPS C10 H101 single CPS C10 H102 single CPS C10 H103 single CPS C11 H111 single CPS C11 H112 single CPS C11 H113 single CPS C12 C13 single CPS C12 H121 single CPS C12 H122 single CPS C13 C14 single CPS C13 O2 single CPS C13 H13 single CPS C14 C15 single CPS C14 H141 single CPS C14 H142 single CPS C15 C16 single CPS C15 H15 single CPS C16 C17 single CPS C16 H161 single CPS C16 H162 single CPS C17 C18 single CPS C17 O3 single CPS C17 H17 single CPS C18 C19 single CPS C18 H18 single CPS C19 H19 single CPS C20 C22 single CPS C20 C21 single CPS C20 H20 single CPS C21 H211 single CPS C21 H212 single CPS C21 H213 single CPS C22 C23 single CPS C22 H221 single CPS C22 H222 single CPS C23 C24 single CPS C23 H231 single CPS C23 H232 single CPS C24 N1 single CPS C24 O1 double CPS C25 N1 single CPS C25 C26 single CPS C25 H251 single CPS C25 H252 single CPS C26 C27 single CPS C26 H261 single CPS C26 H262 single CPS C27 N2 single CPS C27 H271 single CPS C27 H272 single CPS C28 N2 single CPS C28 H281 single CPS C28 H282 single CPS C28 H283 single CPS C29 N2 single CPS C29 H291 single CPS C29 H292 single CPS C29 H293 single CPS C30 N2 single CPS C30 C31 single CPS C30 H301 single CPS C30 H302 single CPS C31 C32 single CPS C31 H311 single CPS C31 H312 single CPS C32 S single CPS C32 H321 single CPS C32 H322 single CPS N1 HN1 single CPS O2 HO2 single CPS O3 HO3 single CPS O4 HO4 single CPS O1S S double CPS O2S S double CPS O3S S single