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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
AIH AIH '(2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHY' non-polymer 65 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIH
#
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
AIH O16 O OH1 0.000 0.000 0.000 0.000
AIH H16 H H 0.000 0.650 -0.026 -0.715
AIH C15 C CR6 0.000 -1.250 -0.110 -0.521
AIH C14 C CR16 0.000 -1.827 -1.361 -0.685
AIH H14 H H 0.000 -1.281 -2.251 -0.397
AIH C13 C CR16 0.000 -3.098 -1.471 -1.215
AIH H13 H H 0.000 -3.548 -2.448 -1.344
AIH C17 C CR16 0.000 -1.953 1.028 -0.890
AIH H17 H H 0.000 -1.507 2.007 -0.759
AIH C18 C CR16 0.000 -3.221 0.913 -1.423
AIH H18 H H 0.000 -3.767 1.801 -1.719
AIH C12 C CR6 0.000 -3.795 -0.334 -1.581
AIH C1 C CH1 0.000 -5.183 -0.457 -2.158
AIH H1 H H 0.000 -5.448 0.461 -2.700
AIH S11 S S2 0.000 -5.267 -1.887 -3.277
AIH C10 C CR6 0.000 -5.351 -3.179 -2.076
AIH C9 C CR16 0.000 -5.214 -4.491 -2.525
AIH H9 H H 0.000 -5.024 -4.682 -3.574
AIH C7 C CR6 0.000 -5.320 -5.552 -1.644
AIH O8 O OH1 0.000 -5.187 -6.830 -2.089
AIH HO8 H H 0.000 -6.054 -7.171 -2.350
AIH C6 C CR16 0.000 -5.562 -5.301 -0.301
AIH H6 H H 0.000 -5.656 -6.125 0.395
AIH C5 C CR16 0.000 -5.683 -4.004 0.147
AIH H5 H H 0.000 -5.871 -3.819 1.197
AIH C4 C CR6 0.000 -5.568 -2.921 -0.731
AIH O3 O O2 0.000 -5.676 -1.700 -0.163
AIH C2 C CH1 0.000 -6.198 -0.719 -1.034
AIH H2 H H 0.000 -7.143 -1.077 -1.467
AIH C19 C CR6 0.000 -6.445 0.556 -0.269
AIH C24 C CR16 0.000 -5.539 0.972 0.688
AIH H24 H H 0.000 -4.655 0.380 0.891
AIH C23 C CR16 0.000 -5.760 2.144 1.387
AIH H23 H H 0.000 -5.045 2.474 2.130
AIH C22 C CR6 0.000 -6.898 2.897 1.135
AIH C21 C CR16 0.000 -7.805 2.476 0.173
AIH H21 H H 0.000 -8.692 3.065 -0.029
AIH C20 C CR16 0.000 -7.578 1.307 -0.527
AIH H20 H H 0.000 -8.286 0.979 -1.277
AIH O25 O O2 0.000 -7.120 4.045 1.825
AIH C26 C CH2 0.000 -6.024 4.204 2.728
AIH H261 H H 0.000 -5.092 4.265 2.161
AIH H262 H H 0.000 -5.983 3.347 3.403
AIH C27 C CH2 0.000 -6.213 5.487 3.540
AIH H271 H H 0.000 -6.342 6.332 2.860
AIH H272 H H 0.000 -5.333 5.655 4.165
AIH N28 N NT 0.000 -7.403 5.356 4.391
AIH C34 C CH2 0.000 -8.545 5.064 3.488
AIH H341 H H 0.000 -8.682 3.993 3.322
AIH H342 H H 0.000 -8.454 5.571 2.525
AIH C32 C CH1 0.000 -9.765 5.630 4.260
AIH H32 H H 0.000 -10.101 4.920 5.028
AIH C33 C CH3 0.000 -10.906 5.966 3.298
AIH H333 H H 0.000 -11.719 6.374 3.841
AIH H332 H H 0.000 -10.571 6.672 2.583
AIH H331 H H 0.000 -11.222 5.085 2.801
AIH C30 C CH1 0.000 -9.195 6.910 4.912
AIH H30 H H 0.000 -9.438 7.791 4.300
AIH C31 C CH3 0.000 -9.749 7.078 6.328
AIH H313 H H 0.000 -10.803 7.176 6.287
AIH H312 H H 0.000 -9.497 6.229 6.910
AIH H311 H H 0.000 -9.332 7.945 6.772
AIH C29 C CH2 0.000 -7.670 6.696 4.957
AIH H292 H H 0.000 -7.307 6.738 5.986
AIH H291 H H 0.000 -7.158 7.454 4.361
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
AIH O16 n/a C15 START
AIH H16 O16 . .
AIH C15 O16 C17 .
AIH C14 C15 C13 .
AIH H14 C14 . .
AIH C13 C14 H13 .
AIH H13 C13 . .
AIH C17 C15 C18 .
AIH H17 C17 . .
AIH C18 C17 C12 .
AIH H18 C18 . .
AIH C12 C18 C1 .
AIH C1 C12 C2 .
AIH H1 C1 . .
AIH S11 C1 C10 .
AIH C10 S11 C4 .
AIH C9 C10 C7 .
AIH H9 C9 . .
AIH C7 C9 C6 .
AIH O8 C7 HO8 .
AIH HO8 O8 . .
AIH C6 C7 C5 .
AIH H6 C6 . .
AIH C5 C6 H5 .
AIH H5 C5 . .
AIH C4 C10 O3 .
AIH O3 C4 . .
AIH C2 C1 C19 .
AIH H2 C2 . .
AIH C19 C2 C24 .
AIH C24 C19 C23 .
AIH H24 C24 . .
AIH C23 C24 C22 .
AIH H23 C23 . .
AIH C22 C23 O25 .
AIH C21 C22 C20 .
AIH H21 C21 . .
AIH C20 C21 H20 .
AIH H20 C20 . .
AIH O25 C22 C26 .
AIH C26 O25 C27 .
AIH H261 C26 . .
AIH H262 C26 . .
AIH C27 C26 N28 .
AIH H271 C27 . .
AIH H272 C27 . .
AIH N28 C27 C34 .
AIH C34 N28 C32 .
AIH H341 C34 . .
AIH H342 C34 . .
AIH C32 C34 C30 .
AIH H32 C32 . .
AIH C33 C32 H331 .
AIH H333 C33 . .
AIH H332 C33 . .
AIH H331 C33 . .
AIH C30 C32 C29 .
AIH H30 C30 . .
AIH C31 C30 H311 .
AIH H313 C31 . .
AIH H312 C31 . .
AIH H311 C31 . .
AIH C29 C30 H291 .
AIH H292 C29 . .
AIH H291 C29 . END
AIH C2 O3 . ADD
AIH C4 C5 . ADD
AIH C12 C13 . ADD
AIH C19 C20 . ADD
AIH N28 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
AIH C2 C1 single 1.524 0.020
AIH S11 C1 single 1.765 0.020
AIH C1 C12 single 1.480 0.020
AIH H1 C1 single 1.099 0.020
AIH C2 O3 single 1.426 0.020
AIH C19 C2 single 1.480 0.020
AIH H2 C2 single 1.099 0.020
AIH O3 C4 single 1.370 0.020
AIH C4 C5 double 1.390 0.020
AIH C4 C10 single 1.487 0.020
AIH C5 C6 single 1.390 0.020
AIH H5 C5 single 1.083 0.020
AIH C6 C7 double 1.390 0.020
AIH H6 C6 single 1.083 0.020
AIH O8 C7 single 1.362 0.020
AIH C7 C9 single 1.390 0.020
AIH HO8 O8 single 0.967 0.020
AIH C9 C10 double 1.390 0.020
AIH H9 C9 single 1.083 0.020
AIH C10 S11 single 1.695 0.020
AIH C12 C13 double 1.390 0.020
AIH C12 C18 single 1.390 0.020
AIH C13 C14 single 1.390 0.020
AIH H13 C13 single 1.083 0.020
AIH C14 C15 double 1.390 0.020
AIH H14 C14 single 1.083 0.020
AIH C15 O16 single 1.362 0.020
AIH C17 C15 single 1.390 0.020
AIH H16 O16 single 0.967 0.020
AIH C18 C17 double 1.390 0.020
AIH H17 C17 single 1.083 0.020
AIH H18 C18 single 1.083 0.020
AIH C19 C20 double 1.390 0.020
AIH C24 C19 single 1.390 0.020
AIH C20 C21 single 1.390 0.020
AIH H20 C20 single 1.083 0.020
AIH C21 C22 double 1.390 0.020
AIH H21 C21 single 1.083 0.020
AIH C22 C23 single 1.390 0.020
AIH O25 C22 single 1.370 0.020
AIH C23 C24 double 1.390 0.020
AIH H23 C23 single 1.083 0.020
AIH H24 C24 single 1.083 0.020
AIH C26 O25 single 1.426 0.020
AIH C27 C26 single 1.524 0.020
AIH H261 C26 single 1.092 0.020
AIH H262 C26 single 1.092 0.020
AIH N28 C27 single 1.469 0.020
AIH H271 C27 single 1.092 0.020
AIH H272 C27 single 1.092 0.020
AIH N28 C29 single 1.469 0.020
AIH C34 N28 single 1.469 0.020
AIH C29 C30 single 1.524 0.020
AIH H291 C29 single 1.092 0.020
AIH H292 C29 single 1.092 0.020
AIH C31 C30 single 1.524 0.020
AIH C30 C32 single 1.524 0.020
AIH H30 C30 single 1.099 0.020
AIH H311 C31 single 1.059 0.020
AIH H312 C31 single 1.059 0.020
AIH H313 C31 single 1.059 0.020
AIH C33 C32 single 1.524 0.020
AIH C32 C34 single 1.524 0.020
AIH H32 C32 single 1.099 0.020
AIH H331 C33 single 1.059 0.020
AIH H332 C33 single 1.059 0.020
AIH H333 C33 single 1.059 0.020
AIH H341 C34 single 1.092 0.020
AIH H342 C34 single 1.092 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
AIH H16 O16 C15 109.470 3.000
AIH O16 C15 C14 120.000 3.000
AIH O16 C15 C17 120.000 3.000
AIH C14 C15 C17 120.000 3.000
AIH C15 C14 H14 120.000 3.000
AIH C15 C14 C13 120.000 3.000
AIH H14 C14 C13 120.000 3.000
AIH C14 C13 H13 120.000 3.000
AIH C14 C13 C12 120.000 3.000
AIH H13 C13 C12 120.000 3.000
AIH C15 C17 H17 120.000 3.000
AIH C15 C17 C18 120.000 3.000
AIH H17 C17 C18 120.000 3.000
AIH C17 C18 H18 120.000 3.000
AIH C17 C18 C12 120.000 3.000
AIH H18 C18 C12 120.000 3.000
AIH C18 C12 C1 120.000 3.000
AIH C18 C12 C13 120.000 3.000
AIH C1 C12 C13 120.000 3.000
AIH C12 C1 H1 109.470 3.000
AIH C12 C1 S11 109.500 3.000
AIH C12 C1 C2 109.470 3.000
AIH H1 C1 S11 109.500 3.000
AIH H1 C1 C2 108.340 3.000
AIH S11 C1 C2 109.500 3.000
AIH C1 S11 C10 99.135 3.000
AIH S11 C10 C9 120.000 3.000
AIH S11 C10 C4 120.000 3.000
AIH C9 C10 C4 120.000 3.000
AIH C10 C9 H9 120.000 3.000
AIH C10 C9 C7 120.000 3.000
AIH H9 C9 C7 120.000 3.000
AIH C9 C7 O8 120.000 3.000
AIH C9 C7 C6 120.000 3.000
AIH O8 C7 C6 120.000 3.000
AIH C7 O8 HO8 109.470 3.000
AIH C7 C6 H6 120.000 3.000
AIH C7 C6 C5 120.000 3.000
AIH H6 C6 C5 120.000 3.000
AIH C6 C5 H5 120.000 3.000
AIH C6 C5 C4 120.000 3.000
AIH H5 C5 C4 120.000 3.000
AIH C10 C4 O3 120.000 3.000
AIH C10 C4 C5 120.000 3.000
AIH O3 C4 C5 120.000 3.000
AIH C4 O3 C2 120.000 3.000
AIH C1 C2 H2 108.340 3.000
AIH C1 C2 C19 109.470 3.000
AIH C1 C2 O3 109.470 3.000
AIH H2 C2 C19 109.470 3.000
AIH H2 C2 O3 109.470 3.000
AIH C19 C2 O3 109.470 3.000
AIH C2 C19 C24 120.000 3.000
AIH C2 C19 C20 120.000 3.000
AIH C24 C19 C20 120.000 3.000
AIH C19 C24 H24 120.000 3.000
AIH C19 C24 C23 120.000 3.000
AIH H24 C24 C23 120.000 3.000
AIH C24 C23 H23 120.000 3.000
AIH C24 C23 C22 120.000 3.000
AIH H23 C23 C22 120.000 3.000
AIH C23 C22 C21 120.000 3.000
AIH C23 C22 O25 120.000 3.000
AIH C21 C22 O25 120.000 3.000
AIH C22 C21 H21 120.000 3.000
AIH C22 C21 C20 120.000 3.000
AIH H21 C21 C20 120.000 3.000
AIH C21 C20 H20 120.000 3.000
AIH C21 C20 C19 120.000 3.000
AIH H20 C20 C19 120.000 3.000
AIH C22 O25 C26 120.000 3.000
AIH O25 C26 H261 109.470 3.000
AIH O25 C26 H262 109.470 3.000
AIH O25 C26 C27 109.470 3.000
AIH H261 C26 H262 107.900 3.000
AIH H261 C26 C27 109.470 3.000
AIH H262 C26 C27 109.470 3.000
AIH C26 C27 H271 109.470 3.000
AIH C26 C27 H272 109.470 3.000
AIH C26 C27 N28 109.470 3.000
AIH H271 C27 H272 107.900 3.000
AIH H271 C27 N28 109.470 3.000
AIH H272 C27 N28 109.470 3.000
AIH C27 N28 C34 109.470 3.000
AIH C27 N28 C29 109.470 3.000
AIH C34 N28 C29 109.470 3.000
AIH N28 C34 H341 109.470 3.000
AIH N28 C34 H342 109.470 3.000
AIH N28 C34 C32 109.500 3.000
AIH H341 C34 H342 107.900 3.000
AIH H341 C34 C32 109.470 3.000
AIH H342 C34 C32 109.470 3.000
AIH C34 C32 H32 108.340 3.000
AIH C34 C32 C33 111.000 3.000
AIH C34 C32 C30 111.000 3.000
AIH H32 C32 C33 108.340 3.000
AIH H32 C32 C30 108.340 3.000
AIH C33 C32 C30 111.000 3.000
AIH C32 C33 H333 109.470 3.000
AIH C32 C33 H332 109.470 3.000
AIH C32 C33 H331 109.470 3.000
AIH H333 C33 H332 109.470 3.000
AIH H333 C33 H331 109.470 3.000
AIH H332 C33 H331 109.470 3.000
AIH C32 C30 H30 108.340 3.000
AIH C32 C30 C31 111.000 3.000
AIH C32 C30 C29 111.000 3.000
AIH H30 C30 C31 108.340 3.000
AIH H30 C30 C29 108.340 3.000
AIH C31 C30 C29 111.000 3.000
AIH C30 C31 H313 109.470 3.000
AIH C30 C31 H312 109.470 3.000
AIH C30 C31 H311 109.470 3.000
AIH H313 C31 H312 109.470 3.000
AIH H313 C31 H311 109.470 3.000
AIH H312 C31 H311 109.470 3.000
AIH C30 C29 H292 109.470 3.000
AIH C30 C29 H291 109.470 3.000
AIH C30 C29 N28 109.500 3.000
AIH H292 C29 H291 107.900 3.000
AIH H292 C29 N28 109.470 3.000
AIH H291 C29 N28 109.470 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
AIH var_1 H16 O16 C15 C17 -89.966 20.000 1
AIH CONST_1 O16 C15 C14 C13 180.000 0.000 0
AIH CONST_2 C15 C14 C13 C12 0.000 0.000 0
AIH CONST_3 O16 C15 C17 C18 180.000 0.000 0
AIH CONST_4 C15 C17 C18 C12 0.000 0.000 0
AIH CONST_5 C17 C18 C12 C1 180.000 0.000 0
AIH CONST_6 C18 C12 C13 C14 0.000 0.000 0
AIH var_2 C18 C12 C1 C2 -102.343 20.000 1
AIH var_3 C12 C1 S11 C10 90.000 20.000 1
AIH var_4 C1 S11 C10 C4 0.000 20.000 1
AIH CONST_7 S11 C10 C9 C7 180.000 0.000 0
AIH CONST_8 C10 C9 C7 C6 0.000 0.000 0
AIH var_5 C9 C7 O8 HO8 -89.936 20.000 1
AIH CONST_9 C9 C7 C6 C5 0.000 0.000 0
AIH CONST_10 C7 C6 C5 C4 0.000 0.000 0
AIH CONST_11 S11 C10 C4 O3 0.000 0.000 0
AIH CONST_12 C10 C4 C5 C6 0.000 0.000 0
AIH var_6 C10 C4 O3 C2 30.000 20.000 1
AIH var_7 C12 C1 C2 C19 90.000 20.000 3
AIH var_8 C1 C2 O3 C4 -60.000 20.000 1
AIH var_9 C1 C2 C19 C24 -79.766 20.000 1
AIH CONST_13 C2 C19 C20 C21 180.000 0.000 0
AIH CONST_14 C2 C19 C24 C23 180.000 0.000 0
AIH CONST_15 C19 C24 C23 C22 0.000 0.000 0
AIH CONST_16 C24 C23 C22 O25 180.000 0.000 0
AIH CONST_17 C23 C22 C21 C20 0.000 0.000 0
AIH CONST_18 C22 C21 C20 C19 0.000 0.000 0
AIH var_10 C23 C22 O25 C26 -0.255 20.000 1
AIH var_11 C22 O25 C26 C27 179.989 20.000 1
AIH var_12 O25 C26 C27 N28 64.980 20.000 3
AIH var_13 C26 C27 N28 C34 -57.254 20.000 1
AIH var_14 C27 N28 C29 C30 150.000 20.000 1
AIH var_15 C27 N28 C34 C32 -150.000 20.000 1
AIH var_16 N28 C34 C32 C30 30.000 20.000 3
AIH var_17 C34 C32 C33 H331 61.460 20.000 3
AIH var_18 C34 C32 C30 C29 -30.000 20.000 3
AIH var_19 C32 C30 C31 H311 178.611 20.000 3
AIH var_20 C32 C30 C29 N28 0.000 20.000 3
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
AIH chir_01 C1 C2 S11 C12 positiv
AIH chir_02 C2 C1 O3 C19 negativ
AIH chir_03 N28 C27 C29 C34 negativ
AIH chir_04 C30 C29 C31 C32 positiv
AIH chir_05 C32 C30 C33 C34 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
AIH plan-1 C4 0.020
AIH plan-1 O3 0.020
AIH plan-1 C5 0.020
AIH plan-1 C10 0.020
AIH plan-1 C6 0.020
AIH plan-1 C7 0.020
AIH plan-1 C9 0.020
AIH plan-1 H5 0.020
AIH plan-1 H6 0.020
AIH plan-1 O8 0.020
AIH plan-1 H9 0.020
AIH plan-1 S11 0.020
AIH plan-2 C12 0.020
AIH plan-2 C1 0.020
AIH plan-2 C13 0.020
AIH plan-2 C18 0.020
AIH plan-2 C14 0.020
AIH plan-2 C15 0.020
AIH plan-2 C17 0.020
AIH plan-2 H13 0.020
AIH plan-2 H14 0.020
AIH plan-2 O16 0.020
AIH plan-2 H17 0.020
AIH plan-2 H18 0.020
AIH plan-3 C19 0.020
AIH plan-3 C2 0.020
AIH plan-3 C20 0.020
AIH plan-3 C24 0.020
AIH plan-3 C21 0.020
AIH plan-3 C22 0.020
AIH plan-3 C23 0.020
AIH plan-3 H20 0.020
AIH plan-3 H21 0.020
AIH plan-3 O25 0.020
AIH plan-3 H23 0.020
AIH plan-3 H24 0.020
# ------------------------------------------------------
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