#
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
AE2      AE2 'AETIOCHOLANOLONE                    ' non-polymer        51  21 M
#
data_comp_AE2
#
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
 AE2           C1     C    .         0.000
 AE2           C2     C    .         0.000
 AE2           C3     C    .         0.000
 AE2           O3     O    .         0.000
 AE2           C4     C    .         0.000
 AE2           C5     C    .         0.000
 AE2           C6     C    .         0.000
 AE2           C7     C    .         0.000
 AE2           C8     C    .         0.000
 AE2           C9     C    .         0.000
 AE2           C10    C    .         0.000
 AE2           C11    C    .         0.000
 AE2           C12    C    .         0.000
 AE2           C13    C    .         0.000
 AE2           C14    C    .         0.000
 AE2           C15    C    .         0.000
 AE2           C16    C    .         0.000
 AE2           C17    C    .         0.000
 AE2           O17    O    .         0.000
 AE2           C18    C    .         0.000
 AE2           C19    C    .         0.000
 AE2           H11    H    .         0.000
 AE2           H12    H    .         0.000
 AE2           H21    H    .         0.000
 AE2           H22    H    .         0.000
 AE2           H3     H    .         0.000
 AE2           HO3    H    .         0.000
 AE2           H41    H    .         0.000
 AE2           H42    H    .         0.000
 AE2           H5     H    .         0.000
 AE2           H61    H    .         0.000
 AE2           H62    H    .         0.000
 AE2           H71    H    .         0.000
 AE2           H72    H    .         0.000
 AE2           H8     H    .         0.000
 AE2           H9     H    .         0.000
 AE2           H111   H    .         0.000
 AE2           H112   H    .         0.000
 AE2           H121   H    .         0.000
 AE2           H122   H    .         0.000
 AE2           H14    H    .         0.000
 AE2           H151   H    .         0.000
 AE2           H152   H    .         0.000
 AE2           H161   H    .         0.000
 AE2           H162   H    .         0.000
 AE2           H181   H    .         0.000
 AE2           H182   H    .         0.000
 AE2           H183   H    .         0.000
 AE2           H191   H    .         0.000
 AE2           H192   H    .         0.000
 AE2           H193   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
 AE2        C1     C2        single
 AE2        C1     C10       single
 AE2        C1     H11       single
 AE2        C1     H12       single
 AE2        C2     C3        single
 AE2        C2     H21       single
 AE2        C2     H22       single
 AE2        C3     C4        single
 AE2        C3     O3        single
 AE2        C3     H3        single
 AE2        O3     HO3       single
 AE2        C4     C5        single
 AE2        C4     H41       single
 AE2        C4     H42       single
 AE2        C5     C6        single
 AE2        C5     C10       single
 AE2        C5     H5        single
 AE2        C6     C7        single
 AE2        C6     H61       single
 AE2        C6     H62       single
 AE2        C7     C8        single
 AE2        C7     H71       single
 AE2        C7     H72       single
 AE2        C8     C9        single
 AE2        C8     C14       single
 AE2        C8     H8        single
 AE2        C9     C10       single
 AE2        C9     C11       single
 AE2        C9     H9        single
 AE2        C10    C19       single
 AE2        C11    C12       single
 AE2        C11    H111      single
 AE2        C11    H112      single
 AE2        C12    C13       single
 AE2        C12    H121      single
 AE2        C12    H122      single
 AE2        C13    C14       single
 AE2        C13    C17       single
 AE2        C13    C18       single
 AE2        C14    C15       single
 AE2        C14    H14       single
 AE2        C15    C16       single
 AE2        C15    H151      single
 AE2        C15    H152      single
 AE2        C16    C17       single
 AE2        C16    H161      single
 AE2        C16    H162      single
 AE2        C17    O17       double
 AE2        C18    H181      single
 AE2        C18    H182      single
 AE2        C18    H183      single
 AE2        C19    H191      single
 AE2        C19    H192      single
 AE2        C19    H193      single