#
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
ALR      ALR 'ALRESTATIN                          ' non-polymer        28  19 M
#
data_comp_ALR
#
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
 ALR           C1     C    .         0.000
 ALR           C2     C    .         0.000
 ALR           C3     C    .         0.000
 ALR           C4     C    .         0.000
 ALR           O5     O    .         0.000
 ALR           O6     O    .         0.000
 ALR           C7     C    .         0.000
 ALR           C8     C    .         0.000
 ALR           C9     C    .         0.000
 ALR           C10    C    .         0.000
 ALR           C11    C    .         0.000
 ALR           C12    C    .         0.000
 ALR           C16    C    .         0.000
 ALR           C17    C    .         0.000
 ALR           C18    C    .         0.000
 ALR           N22    N    .         0.000
 ALR           C23    C    .         0.000
 ALR           O24    O    .         0.000
 ALR           O27    O    .         0.000
 ALR           H71    H    .         0.000
 ALR           H72    H    .         0.000
 ALR           H10    H    .         0.000
 ALR           H11    H    .         0.000
 ALR           H12    H    .         0.000
 ALR           H16    H    .         0.000
 ALR           H17    H    .         0.000
 ALR           H18    H    .         0.000
 ALR           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
 ALR        C1     C4        single
 ALR        C1     C8        double
 ALR        C1     C16       single
 ALR        C2     C3        single
 ALR        C2     C8        single
 ALR        C2     C12       double
 ALR        C3     O5        double
 ALR        C3     N22       single
 ALR        C4     O6        double
 ALR        C4     N22       single
 ALR        C7     N22       single
 ALR        C7     C23       single
 ALR        C7     H71       single
 ALR        C7     H72       single
 ALR        C8     C9        single
 ALR        C9     C10       single
 ALR        C9     C18       double
 ALR        C10    C11       double
 ALR        C10    H10       single
 ALR        C11    C12       single
 ALR        C11    H11       single
 ALR        C12    H12       single
 ALR        C16    C17       double
 ALR        C16    H16       single
 ALR        C17    C18       single
 ALR        C17    H17       single
 ALR        C18    H18       single
 ALR        C23    O24       double
 ALR        C23    O27       single
 ALR        O27    HO2       single