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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
D91 D91 '5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDI' non-polymer 64 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D91
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
D91 O22 O O 0.000 0.000 0.000 0.000
D91 C20 C C 0.000 -0.792 -0.824 0.457
D91 C21 C CR6 0.000 -0.191 -2.007 1.091
D91 N27 N NRD6 0.000 0.080 -1.903 2.401
D91 C26 C CR16 0.000 0.630 -3.006 2.950
D91 H26 H H 0.000 0.872 -2.985 4.006
D91 C25 C CR6 0.000 0.900 -4.160 2.245
D91 C28 C CR6 0.000 1.488 -5.320 2.866
D91 C33 C CR16 0.000 2.350 -5.175 3.951
D91 H33 H H 0.000 2.591 -4.195 4.344
D91 C32 C CR16 0.000 2.889 -6.321 4.513
D91 H32 H H 0.000 3.559 -6.207 5.356
D91 N31 N NRD6 0.000 2.632 -7.573 4.073
D91 C30 C CR16 0.000 1.792 -7.679 3.019
D91 H30 H H 0.000 1.568 -8.670 2.645
D91 C29 C CR16 0.000 1.201 -6.597 2.386
D91 H29 H H 0.000 0.535 -6.739 1.544
D91 C24 C CR16 0.000 0.572 -4.132 0.905
D91 H24 H H 0.000 0.769 -5.017 0.312
D91 N23 N NRD6 0.000 0.020 -3.064 0.290
D91 N17 N N 0.000 -2.186 -0.708 0.432
D91 C18 C CH1 0.000 -3.149 -1.667 1.025
D91 H18 H H 0.000 -2.781 -1.956 2.019
D91 C7 C CH2 0.000 -3.270 -2.929 0.169
D91 H71 H H 0.000 -2.261 -3.313 0.004
D91 H72 H H 0.000 -3.708 -2.637 -0.787
D91 C10 C CH1 0.000 -4.134 -4.019 0.819
D91 H10 H H 0.000 -4.132 -4.899 0.161
D91 C12 C CH3 0.000 -5.574 -3.520 0.949
D91 H123 H H 0.000 -5.948 -3.261 -0.008
D91 H122 H H 0.000 -6.178 -4.285 1.367
D91 H121 H H 0.000 -5.599 -2.669 1.579
D91 C11 C CH3 0.000 -3.608 -4.444 2.191
D91 H113 H H 0.000 -4.273 -5.147 2.624
D91 H112 H H 0.000 -2.651 -4.885 2.083
D91 H111 H H 0.000 -3.535 -3.595 2.821
D91 C16 C CH2 0.000 -2.787 0.476 -0.180
D91 H161 H H 0.000 -3.468 0.169 -0.976
D91 H162 H H 0.000 -2.002 1.109 -0.598
D91 C15 C CH2 0.000 -3.559 1.255 0.880
D91 H151 H H 0.000 -4.175 2.002 0.375
D91 H152 H H 0.000 -2.838 1.757 1.529
D91 N12 N NT 0.000 -4.431 0.359 1.701
D91 C19 C CH2 0.000 -4.542 -1.032 1.189
D91 H192 H H 0.000 -5.050 -1.012 0.223
D91 H191 H H 0.000 -5.130 -1.621 1.897
D91 S11 S ST 0.000 -4.374 0.563 3.395
D91 O13 O OS 0.000 -2.996 0.492 3.832
D91 O14 O OS 0.000 -5.393 -0.266 4.002
D91 C8 C CR5 0.000 -4.894 2.245 3.521
D91 N7 N NR15 0.000 -6.189 2.597 3.246
D91 HN7 H H 0.000 -6.936 1.935 2.954
D91 C3 C CR56 0.000 -6.360 3.953 3.412
D91 C4 C CR56 0.000 -5.126 4.477 3.806
D91 C9 C CR15 0.000 -4.212 3.390 3.870
D91 H9 H H 0.000 -3.166 3.451 4.144
D91 C2 C CR16 0.000 -7.499 4.748 3.245
D91 H2 H H 0.000 -8.444 4.317 2.938
D91 C1 C CR16 0.000 -7.373 6.118 3.489
D91 H1 H H 0.000 -8.235 6.762 3.369
D91 C6 C CR6 0.000 -6.155 6.669 3.883
D91 CL CL CL 0.000 -6.038 8.363 4.174
D91 C5 C CR16 0.000 -5.023 5.862 4.045
D91 H5 H H 0.000 -4.079 6.296 4.352
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
D91 O22 n/a C20 START
D91 C20 O22 N17 .
D91 C21 C20 N27 .
D91 N27 C21 C26 .
D91 C26 N27 C25 .
D91 H26 C26 . .
D91 C25 C26 C24 .
D91 C28 C25 C33 .
D91 C33 C28 C32 .
D91 H33 C33 . .
D91 C32 C33 N31 .
D91 H32 C32 . .
D91 N31 C32 C30 .
D91 C30 N31 C29 .
D91 H30 C30 . .
D91 C29 C30 H29 .
D91 H29 C29 . .
D91 C24 C25 N23 .
D91 H24 C24 . .
D91 N23 C24 . .
D91 N17 C20 C16 .
D91 C18 N17 C7 .
D91 H18 C18 . .
D91 C7 C18 C10 .
D91 H71 C7 . .
D91 H72 C7 . .
D91 C10 C7 C11 .
D91 H10 C10 . .
D91 C12 C10 H121 .
D91 H123 C12 . .
D91 H122 C12 . .
D91 H121 C12 . .
D91 C11 C10 H111 .
D91 H113 C11 . .
D91 H112 C11 . .
D91 H111 C11 . .
D91 C16 N17 C15 .
D91 H161 C16 . .
D91 H162 C16 . .
D91 C15 C16 N12 .
D91 H151 C15 . .
D91 H152 C15 . .
D91 N12 C15 S11 .
D91 C19 N12 H191 .
D91 H192 C19 . .
D91 H191 C19 . .
D91 S11 N12 C8 .
D91 O13 S11 . .
D91 O14 S11 . .
D91 C8 S11 N7 .
D91 N7 C8 C3 .
D91 HN7 N7 . .
D91 C3 N7 C2 .
D91 C4 C3 C9 .
D91 C9 C4 H9 .
D91 H9 C9 . .
D91 C2 C3 C1 .
D91 H2 C2 . .
D91 C1 C2 C6 .
D91 H1 C1 . .
D91 C6 C1 C5 .
D91 CL C6 . .
D91 C5 C6 H5 .
D91 H5 C5 . END
D91 C18 C19 . ADD
D91 C8 C9 . ADD
D91 C4 C5 . ADD
D91 C21 N23 . ADD
D91 C28 C29 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
D91 C18 C19 single 1.524 0.020
D91 C18 N17 single 1.455 0.020
D91 C7 C18 single 1.524 0.020
D91 H18 C18 single 1.099 0.020
D91 C19 N12 single 1.469 0.020
D91 H191 C19 single 1.092 0.020
D91 H192 C19 single 1.092 0.020
D91 C16 N17 single 1.455 0.020
D91 N17 C20 single 1.330 0.020
D91 C15 C16 single 1.524 0.020
D91 H161 C16 single 1.092 0.020
D91 H162 C16 single 1.092 0.020
D91 N12 C15 single 1.469 0.020
D91 H151 C15 single 1.092 0.020
D91 H152 C15 single 1.092 0.020
D91 S11 N12 single 1.610 0.020
D91 O13 S11 double 1.436 0.020
D91 O14 S11 double 1.436 0.020
D91 C8 S11 single 1.645 0.020
D91 C8 C9 double 1.387 0.020
D91 N7 C8 single 1.340 0.020
D91 C9 C4 single 1.440 0.020
D91 H9 C9 single 1.083 0.020
D91 C4 C5 double 1.390 0.020
D91 C4 C3 single 1.490 0.020
D91 C5 C6 single 1.390 0.020
D91 H5 C5 single 1.083 0.020
D91 CL C6 single 1.795 0.020
D91 C6 C1 double 1.390 0.020
D91 C3 N7 single 1.340 0.020
D91 C2 C3 double 1.390 0.020
D91 HN7 N7 single 1.040 0.020
D91 C1 C2 single 1.390 0.020
D91 H2 C2 single 1.083 0.020
D91 H1 C1 single 1.083 0.020
D91 C20 O22 double 1.220 0.020
D91 C21 C20 single 1.500 0.020
D91 C21 N23 double 1.350 0.020
D91 N27 C21 single 1.350 0.020
D91 N23 C24 single 1.337 0.020
D91 C24 C25 double 1.390 0.020
D91 H24 C24 single 1.083 0.020
D91 C25 C26 single 1.390 0.020
D91 C28 C25 single 1.487 0.020
D91 C26 N27 double 1.337 0.020
D91 H26 C26 single 1.083 0.020
D91 C28 C29 double 1.390 0.020
D91 C33 C28 single 1.390 0.020
D91 C29 C30 single 1.390 0.020
D91 H29 C29 single 1.083 0.020
D91 C30 N31 double 1.337 0.020
D91 H30 C30 single 1.083 0.020
D91 N31 C32 single 1.337 0.020
D91 C32 C33 double 1.390 0.020
D91 H32 C32 single 1.083 0.020
D91 H33 C33 single 1.083 0.020
D91 C10 C7 single 1.524 0.020
D91 H71 C7 single 1.092 0.020
D91 H72 C7 single 1.092 0.020
D91 C11 C10 single 1.524 0.020
D91 C12 C10 single 1.524 0.020
D91 H10 C10 single 1.099 0.020
D91 H111 C11 single 1.059 0.020
D91 H112 C11 single 1.059 0.020
D91 H113 C11 single 1.059 0.020
D91 H121 C12 single 1.059 0.020
D91 H122 C12 single 1.059 0.020
D91 H123 C12 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
D91 O22 C20 C21 120.500 3.000
D91 O22 C20 N17 123.000 3.000
D91 C21 C20 N17 120.000 3.000
D91 C20 C21 N27 120.000 3.000
D91 C20 C21 N23 120.000 3.000
D91 N27 C21 N23 120.000 3.000
D91 C21 N27 C26 120.000 3.000
D91 N27 C26 H26 120.000 3.000
D91 N27 C26 C25 120.000 3.000
D91 H26 C26 C25 120.000 3.000
D91 C26 C25 C28 120.000 3.000
D91 C26 C25 C24 120.000 3.000
D91 C28 C25 C24 120.000 3.000
D91 C25 C28 C33 120.000 3.000
D91 C25 C28 C29 120.000 3.000
D91 C33 C28 C29 120.000 3.000
D91 C28 C33 H33 120.000 3.000
D91 C28 C33 C32 120.000 3.000
D91 H33 C33 C32 120.000 3.000
D91 C33 C32 H32 120.000 3.000
D91 C33 C32 N31 120.000 3.000
D91 H32 C32 N31 120.000 3.000
D91 C32 N31 C30 120.000 3.000
D91 N31 C30 H30 120.000 3.000
D91 N31 C30 C29 120.000 3.000
D91 H30 C30 C29 120.000 3.000
D91 C30 C29 H29 120.000 3.000
D91 C30 C29 C28 120.000 3.000
D91 H29 C29 C28 120.000 3.000
D91 C25 C24 H24 120.000 3.000
D91 C25 C24 N23 120.000 3.000
D91 H24 C24 N23 120.000 3.000
D91 C24 N23 C21 120.000 3.000
D91 C20 N17 C18 121.000 3.000
D91 C20 N17 C16 127.000 3.000
D91 C18 N17 C16 112.000 3.000
D91 N17 C18 H18 109.470 3.000
D91 N17 C18 C7 105.000 3.000
D91 N17 C18 C19 105.000 3.000
D91 H18 C18 C7 108.340 3.000
D91 H18 C18 C19 108.340 3.000
D91 C7 C18 C19 109.470 3.000
D91 C18 C7 H71 109.470 3.000
D91 C18 C7 H72 109.470 3.000
D91 C18 C7 C10 111.000 3.000
D91 H71 C7 H72 107.900 3.000
D91 H71 C7 C10 109.470 3.000
D91 H72 C7 C10 109.470 3.000
D91 C7 C10 H10 108.340 3.000
D91 C7 C10 C12 111.000 3.000
D91 C7 C10 C11 111.000 3.000
D91 H10 C10 C12 108.340 3.000
D91 H10 C10 C11 108.340 3.000
D91 C12 C10 C11 111.000 3.000
D91 C10 C12 H123 109.470 3.000
D91 C10 C12 H122 109.470 3.000
D91 C10 C12 H121 109.470 3.000
D91 H123 C12 H122 109.470 3.000
D91 H123 C12 H121 109.470 3.000
D91 H122 C12 H121 109.470 3.000
D91 C10 C11 H113 109.470 3.000
D91 C10 C11 H112 109.470 3.000
D91 C10 C11 H111 109.470 3.000
D91 H113 C11 H112 109.470 3.000
D91 H113 C11 H111 109.470 3.000
D91 H112 C11 H111 109.470 3.000
D91 N17 C16 H161 109.470 3.000
D91 N17 C16 H162 109.470 3.000
D91 N17 C16 C15 105.000 3.000
D91 H161 C16 H162 107.900 3.000
D91 H161 C16 C15 109.470 3.000
D91 H162 C16 C15 109.470 3.000
D91 C16 C15 H151 109.470 3.000
D91 C16 C15 H152 109.470 3.000
D91 C16 C15 N12 109.470 3.000
D91 H151 C15 H152 107.900 3.000
D91 H151 C15 N12 109.470 3.000
D91 H152 C15 N12 109.470 3.000
D91 C15 N12 C19 109.470 3.000
D91 C15 N12 S11 109.500 3.000
D91 C19 N12 S11 109.500 3.000
D91 N12 C19 H192 109.470 3.000
D91 N12 C19 H191 109.470 3.000
D91 N12 C19 C18 109.500 3.000
D91 H192 C19 H191 107.900 3.000
D91 H192 C19 C18 109.470 3.000
D91 H191 C19 C18 109.470 3.000
D91 N12 S11 O13 109.500 3.000
D91 N12 S11 O14 109.500 3.000
D91 N12 S11 C8 109.500 3.000
D91 O13 S11 O14 109.500 3.000
D91 O13 S11 C8 109.500 3.000
D91 O14 S11 C8 109.500 3.000
D91 S11 C8 N7 108.000 3.000
D91 S11 C8 C9 108.000 3.000
D91 N7 C8 C9 108.000 3.000
D91 C8 N7 HN7 126.000 3.000
D91 C8 N7 C3 108.000 3.000
D91 HN7 N7 C3 126.000 3.000
D91 N7 C3 C4 108.000 3.000
D91 N7 C3 C2 132.000 3.000
D91 C4 C3 C2 120.000 3.000
D91 C3 C4 C9 120.000 3.000
D91 C3 C4 C5 120.000 3.000
D91 C9 C4 C5 126.000 3.000
D91 C4 C9 H9 108.000 3.000
D91 C4 C9 C8 108.000 3.000
D91 H9 C9 C8 126.000 3.000
D91 C3 C2 H2 120.000 3.000
D91 C3 C2 C1 120.000 3.000
D91 H2 C2 C1 120.000 3.000
D91 C2 C1 H1 120.000 3.000
D91 C2 C1 C6 120.000 3.000
D91 H1 C1 C6 120.000 3.000
D91 C1 C6 CL 120.000 3.000
D91 C1 C6 C5 120.000 3.000
D91 CL C6 C5 120.000 3.000
D91 C6 C5 H5 120.000 3.000
D91 C6 C5 C4 120.000 3.000
D91 H5 C5 C4 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
D91 var_1 O22 C20 C21 N27 89.169 20.000 1
D91 CONST_1 C20 C21 N23 C24 180.000 0.000 0
D91 CONST_2 C20 C21 N27 C26 180.000 0.000 0
D91 CONST_3 C21 N27 C26 C25 0.000 0.000 0
D91 CONST_4 N27 C26 C25 C24 0.000 0.000 0
D91 CONST_5 C26 C25 C28 C33 0.000 0.000 0
D91 CONST_6 C25 C28 C29 C30 180.000 0.000 0
D91 CONST_7 C25 C28 C33 C32 180.000 0.000 0
D91 CONST_8 C28 C33 C32 N31 0.000 0.000 0
D91 CONST_9 C33 C32 N31 C30 0.000 0.000 0
D91 CONST_10 C32 N31 C30 C29 0.000 0.000 0
D91 CONST_11 N31 C30 C29 C28 0.000 0.000 0
D91 CONST_12 C26 C25 C24 N23 0.000 0.000 0
D91 CONST_13 C25 C24 N23 C21 0.000 0.000 0
D91 CONST_14 O22 C20 N17 C16 0.000 0.000 0
D91 var_2 C20 N17 C18 C7 -90.000 20.000 3
D91 var_3 N17 C18 C19 N12 -30.000 20.000 3
D91 var_4 N17 C18 C7 C10 173.590 20.000 3
D91 var_5 C18 C7 C10 C11 -57.939 20.000 3
D91 var_6 C7 C10 C12 H121 -61.927 20.000 3
D91 var_7 C7 C10 C11 H111 56.198 20.000 3
D91 var_8 C20 N17 C16 C15 -120.000 20.000 1
D91 var_9 N17 C16 C15 N12 -60.000 20.000 3
D91 var_10 C16 C15 N12 S11 120.000 20.000 1
D91 var_11 C15 N12 C19 C18 60.000 20.000 1
D91 var_12 C15 N12 S11 C8 59.974 20.000 1
D91 var_13 N12 S11 C8 N7 70.090 20.000 1
D91 CONST_15 S11 C8 C9 C4 180.000 0.000 0
D91 CONST_16 S11 C8 N7 C3 180.000 0.000 0
D91 CONST_17 C8 N7 C3 C2 180.000 0.000 0
D91 CONST_18 N7 C3 C4 C9 0.000 0.000 0
D91 CONST_19 C3 C4 C5 C6 0.000 0.000 0
D91 CONST_20 C3 C4 C9 C8 0.000 0.000 0
D91 CONST_21 N7 C3 C2 C1 180.000 0.000 0
D91 CONST_22 C3 C2 C1 C6 0.000 0.000 0
D91 CONST_23 C2 C1 C6 C5 0.000 0.000 0
D91 CONST_24 C1 C6 C5 C4 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
D91 chir_01 C18 C19 N17 C7 positiv
D91 chir_02 N12 C19 C15 S11 positiv
D91 chir_03 S11 N12 O13 O14 positiv
D91 chir_04 C10 C7 C11 C12 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
D91 plan-1 N17 0.020
D91 plan-1 C18 0.020
D91 plan-1 C16 0.020
D91 plan-1 C20 0.020
D91 plan-2 C8 0.020
D91 plan-2 S11 0.020
D91 plan-2 C9 0.020
D91 plan-2 N7 0.020
D91 plan-2 C4 0.020
D91 plan-2 H9 0.020
D91 plan-2 C5 0.020
D91 plan-2 C3 0.020
D91 plan-2 C6 0.020
D91 plan-2 C2 0.020
D91 plan-2 C1 0.020
D91 plan-2 H5 0.020
D91 plan-2 CL 0.020
D91 plan-2 HN7 0.020
D91 plan-2 H2 0.020
D91 plan-2 H1 0.020
D91 plan-3 C20 0.020
D91 plan-3 N17 0.020
D91 plan-3 O22 0.020
D91 plan-3 C21 0.020
D91 plan-4 C21 0.020
D91 plan-4 C20 0.020
D91 plan-4 N23 0.020
D91 plan-4 N27 0.020
D91 plan-4 C24 0.020
D91 plan-4 C25 0.020
D91 plan-4 C26 0.020
D91 plan-4 H24 0.020
D91 plan-4 C28 0.020
D91 plan-4 H26 0.020
D91 plan-5 C28 0.020
D91 plan-5 C25 0.020
D91 plan-5 C29 0.020
D91 plan-5 C33 0.020
D91 plan-5 C30 0.020
D91 plan-5 N31 0.020
D91 plan-5 C32 0.020
D91 plan-5 H29 0.020
D91 plan-5 H30 0.020
D91 plan-5 H32 0.020
D91 plan-5 H33 0.020
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