#
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
AP1      AP1 '{3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1' non-polymer        97  50 M
#
data_comp_AP1
#
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
 AP1           C1     C    .         0.000
 AP1           C2     C    .         0.000
 AP1           C3     C    .         0.000
 AP1           C4     C    .         0.000
 AP1           C5     C    .         0.000
 AP1           C6     C    .         0.000
 AP1           C8     C    .         0.000
 AP1           C9     C    .         0.000
 AP1           C10    C    .         0.000
 AP1           C11    C    .         0.000
 AP1           C12    C    .         0.000
 AP1           C13    C    .         0.000
 AP1           C14    C    .         0.000
 AP1           O15    O    .         0.000
 AP1           C16    C    .         0.000
 AP1           O17    O    .         0.000
 AP1           C18    C    .         0.000
 AP1           C19    C    .         0.000
 AP1           C20    C    .         0.000
 AP1           C21    C    .         0.000
 AP1           C22    C    .         0.000
 AP1           C23    C    .         0.000
 AP1           C24    C    .         0.000
 AP1           C25    C    .         0.000
 AP1           C26    C    .         0.000
 AP1           C27    C    .         0.000
 AP1           C28    C    .         0.000
 AP1           C29    C    .         0.000
 AP1           C30    C    .         0.000
 AP1           C31    C    .         0.000
 AP1           C32    C    .         0.000
 AP1           C33    C    .         0.000
 AP1           C34    C    .         0.000
 AP1           C35    C    .         0.000
 AP1           O36    O    .         0.000
 AP1           C37    C    .         0.000
 AP1           C38    C    .         0.000
 AP1           O39    O    .         0.000
 AP1           O40    O    .         0.000
 AP1           C41    C    .         0.000
 AP1           C42    C    .         0.000
 AP1           N7     N    .         0.000
 AP1           O43    O    .         0.000
 AP1           O44    O    .         0.000
 AP1           O45    O    .         0.000
 AP1           C46    C    .         0.000
 AP1           C47    C    .         0.000
 AP1           O48    O    .         0.000
 AP1           O49    O    .         0.000
 AP1           O50    O    .         0.000
 AP1           H2     H    .         0.000
 AP1           H31    H    .         0.000
 AP1           H32    H    .         0.000
 AP1           H41    H    .         0.000
 AP1           H42    H    .         0.000
 AP1           H51    H    .         0.000
 AP1           H52    H    .         0.000
 AP1           H61    H    .         0.000
 AP1           H62    H    .         0.000
 AP1           H9     H    .         0.000
 AP1           H11    H    .         0.000
 AP1           H161   H    .         0.000
 AP1           H162   H    .         0.000
 AP1           H163   H    .         0.000
 AP1           H181   H    .         0.000
 AP1           H182   H    .         0.000
 AP1           H183   H    .         0.000
 AP1           H191   H    .         0.000
 AP1           H192   H    .         0.000
 AP1           H193   H    .         0.000
 AP1           H201   H    .         0.000
 AP1           H202   H    .         0.000
 AP1           H203   H    .         0.000
 AP1           H211   H    .         0.000
 AP1           H212   H    .         0.000
 AP1           H213   H    .         0.000
 AP1           H22    H    .         0.000
 AP1           H23    H    .         0.000
 AP1           H24    H    .         0.000
 AP1           H26    H    .         0.000
 AP1           H271   H    .         0.000
 AP1           H272   H    .         0.000
 AP1           H281   H    .         0.000
 AP1           H282   H    .         0.000
 AP1           H30    H    .         0.000
 AP1           H33    H    .         0.000
 AP1           H34    H    .         0.000
 AP1           H371   H    .         0.000
 AP1           H372   H    .         0.000
 AP1           H40    H    .         0.000
 AP1           H_41   H    .         0.000
 AP1           H421   H    .         0.000
 AP1           H422   H    .         0.000
 AP1           H423   H    .         0.000
 AP1           H461   H    .         0.000
 AP1           H462   H    .         0.000
 AP1           H47    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
 AP1        C1     C2        single
 AP1        C1     O43       single
 AP1        C1     O44       double
 AP1        C2     C3        single
 AP1        C2     N7        single
 AP1        C2     H2        single
 AP1        C3     C4        single
 AP1        C3     H31       single
 AP1        C3     H32       single
 AP1        C4     C5        single
 AP1        C4     H41       single
 AP1        C4     H42       single
 AP1        C5     C6        single
 AP1        C5     H51       single
 AP1        C5     H52       single
 AP1        C6     N7        single
 AP1        C6     H61       single
 AP1        C6     H62       single
 AP1        C8     C9        single
 AP1        C8     N7        single
 AP1        C8     O45       double
 AP1        C9     C10       single
 AP1        C9     C46       single
 AP1        C9     H9        single
 AP1        C10    C11       double
 AP1        C10    C47       single
 AP1        C11    C12       single
 AP1        C11    H11       single
 AP1        C12    C13       double
 AP1        C12    O17       single
 AP1        C13    C14       single
 AP1        C13    O48       single
 AP1        C14    O15       single
 AP1        C14    C47       double
 AP1        O15    C18       single
 AP1        C16    C46       single
 AP1        C16    H161      single
 AP1        C16    H162      single
 AP1        C16    H163      single
 AP1        O17    C20       single
 AP1        C18    H181      single
 AP1        C18    H182      single
 AP1        C18    H183      single
 AP1        C19    O48       single
 AP1        C19    H191      single
 AP1        C19    H192      single
 AP1        C19    H193      single
 AP1        C20    H201      single
 AP1        C20    H202      single
 AP1        C20    H203      single
 AP1        C21    O50       single
 AP1        C21    H211      single
 AP1        C21    H212      single
 AP1        C21    H213      single
 AP1        C22    C23       double
 AP1        C22    C25       single
 AP1        C22    H22       single
 AP1        C23    C24       single
 AP1        C23    H23       single
 AP1        C24    C35       double
 AP1        C24    H24       single
 AP1        C25    C26       single
 AP1        C25    C41       double
 AP1        C26    C27       single
 AP1        C26    O43       single
 AP1        C26    H26       single
 AP1        C27    C28       single
 AP1        C27    H271      single
 AP1        C27    H272      single
 AP1        C28    C29       single
 AP1        C28    H281      single
 AP1        C28    H282      single
 AP1        C29    C30       double
 AP1        C29    C34       single
 AP1        C30    C31       single
 AP1        C30    H30       single
 AP1        C31    C32       double
 AP1        C31    O49       single
 AP1        C32    C33       single
 AP1        C32    O50       single
 AP1        C33    C34       double
 AP1        C33    H33       single
 AP1        C34    H34       single
 AP1        C35    O36       single
 AP1        C35    C41       single
 AP1        O36    C37       single
 AP1        C37    C38       single
 AP1        C37    H371      single
 AP1        C37    H372      single
 AP1        C38    O39       double
 AP1        C38    O40       single
 AP1        O40    H40       single
 AP1        C41    H_41      single
 AP1        C42    O49       single
 AP1        C42    H421      single
 AP1        C42    H422      single
 AP1        C42    H423      single
 AP1        C46    H461      single
 AP1        C46    H462      single
 AP1        C47    H47       single