#
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
100 100 '1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(' non-polymer 28 20 M
#
data_comp_100
#
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
100 N1 N . 0.000
100 N3 N . 0.000
100 C3 C . 0.000
100 N4 N . 0.000
100 N2 N . 0.000
100 C8 C . 0.000
100 C9 C . 0.000
100 O1 O . 0.000
100 C1 C . 0.000
100 C2 C . 0.000
100 C10 C . 0.000
100 C4 C . 0.000
100 C5 C . 0.000
100 C6 C . 0.000
100 C7 C . 0.000
100 C12 C . 0.000
100 N9 N . 0.000
100 C11 C . 0.000
100 O2 O . 0.000
100 CL1 CL . 0.000
100 H1 H . 0.000
100 H6 H . 0.000
100 H10 H . 0.000
100 HN9 H . 0.000
100 H12 H . 0.000
100 H9 H . 0.000
100 HO1 H . 0.000
100 HN1 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
100 N1 N3 single
100 N1 N2 single
100 N1 HN1 single
100 N3 C3 double
100 C3 N4 single
100 C3 C8 single
100 N4 N2 double
100 C8 C9 double
100 C8 O1 single
100 C9 C11 single
100 C9 H9 single
100 O1 HO1 single
100 C1 C2 double
100 C1 C6 single
100 C1 H1 single
100 C2 C10 single
100 C2 CL1 single
100 C10 C4 double
100 C10 H10 single
100 C4 C5 single
100 C4 C7 single
100 C5 C6 double
100 C5 N9 single
100 C6 H6 single
100 C7 C12 double
100 C7 C11 single
100 C12 N9 single
100 C12 H12 single
100 N9 HN9 single
100 C11 O2 double