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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
MOF MOF 'MOMETASONE FUROATE ' non-polymer 65 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOF
#
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
MOF O17 O O -0.500 0.000 0.000 0.000
MOF C11 C C 0.000 -0.636 0.451 -0.978
MOF C16 C CR5 0.000 0.083 1.014 -2.122
MOF O23 O O2 0.000 -0.478 1.532 -3.235
MOF C28 C CR15 0.000 0.485 1.954 -4.064
MOF H28 H H 0.000 0.328 2.413 -5.032
MOF C27 C CR15 0.000 1.687 1.711 -3.494
MOF H27 H H 0.000 2.658 1.934 -3.920
MOF C22 C CR15 0.000 1.440 1.115 -2.247
MOF H22 H H 0.000 2.181 0.797 -1.525
MOF O4 O O2 -0.500 -1.887 0.420 -0.980
MOF C1 C CT 0.000 -2.696 -0.243 0.100
MOF C3 C CH1 0.000 -2.476 -1.777 0.077
MOF H3 H H 0.000 -2.082 -2.116 1.045
MOF C10 C CH3 0.000 -1.505 -2.151 -1.045
MOF H103 H H 0.000 -1.809 -1.686 -1.946
MOF H102 H H 0.000 -0.529 -1.826 -0.792
MOF H101 H H 0.000 -1.503 -3.203 -1.175
MOF C9 C CH2 0.000 -3.867 -2.416 -0.186
MOF H92 H H 0.000 -4.384 -2.691 0.736
MOF H91 H H 0.000 -3.812 -3.286 -0.843
MOF C5 C C 0.000 -2.240 0.294 1.432
MOF C12 C CH2 0.000 -1.931 1.760 1.586
MOF H122 H H 0.000 -2.844 2.341 1.442
MOF H121 H H 0.000 -1.191 2.056 0.838
MOF CL18 CL CL 0.000 -1.275 2.067 3.237
MOF O13 O O 0.000 -2.123 -0.450 2.375
MOF C2 C CT 0.000 -4.201 -0.051 -0.062
MOF C8 C CH3 0.000 -4.896 -0.148 1.298
MOF H83 H H 0.000 -4.489 -0.958 1.846
MOF H82 H H 0.000 -4.747 0.751 1.837
MOF H81 H H 0.000 -5.934 -0.306 1.155
MOF C7 C CH2 0.000 -4.681 1.198 -0.800
MOF H71 H H 0.000 -4.266 1.217 -1.811
MOF H72 H H 0.000 -4.365 2.094 -0.262
MOF C15 C CH1 0.000 -6.215 1.157 -0.875
MOF H15 H H 0.000 -6.567 2.011 -1.470
MOF O21 O OH1 0.000 -6.747 1.259 0.447
MOF H21 H H 0.000 -6.435 2.076 0.858
MOF C6 C CH1 0.000 -4.633 -1.291 -0.888
MOF H6 H H 0.000 -4.298 -1.193 -1.930
MOF C14 C CH1 0.000 -6.147 -1.386 -0.826
MOF H14 H H 0.000 -6.475 -1.412 0.222
MOF C20 C CH2 0.000 -6.619 -2.649 -1.547
MOF H201 H H 0.000 -6.159 -3.524 -1.083
MOF H202 H H 0.000 -6.324 -2.599 -2.597
MOF C26 C CH2 0.000 -8.145 -2.760 -1.448
MOF H262 H H 0.000 -8.445 -2.891 -0.406
MOF H261 H H 0.000 -8.499 -3.608 -2.037
MOF C19 C CT 0.000 -6.714 -0.135 -1.515
MOF CL25 CL CL 0.000 -6.201 -0.152 -3.242
MOF C24 C CT 0.000 -8.243 -0.177 -1.444
MOF C31 C CH3 0.000 -8.603 -0.122 0.043
MOF H313 H H 0.000 -9.577 -0.513 0.186
MOF H312 H H 0.000 -7.908 -0.698 0.597
MOF H311 H H 0.000 -8.574 0.882 0.378
MOF C30 C CR16 0.000 -8.834 1.023 -2.100
MOF H30 H H 0.000 -8.475 1.998 -1.795
MOF C33 C CR16 0.000 -9.771 0.971 -3.032
MOF H33 H H 0.000 -10.160 1.885 -3.462
MOF C29 C CR6 0.000 -8.748 -1.478 -1.992
MOF C32 C CR16 0.000 -9.691 -1.554 -2.919
MOF H32 H H 0.000 -10.028 -2.524 -3.264
MOF C34 C CR6 0.000 -10.284 -0.334 -3.485
MOF O35 O O 0.000 -11.178 -0.400 -4.308
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
MOF O17 n/a C11 START
MOF C11 O17 O4 .
MOF C16 C11 O23 .
MOF O23 C16 C28 .
MOF C28 O23 C27 .
MOF H28 C28 . .
MOF C27 C28 C22 .
MOF H27 C27 . .
MOF C22 C27 H22 .
MOF H22 C22 . .
MOF O4 C11 C1 .
MOF C1 O4 C2 .
MOF C3 C1 C9 .
MOF H3 C3 . .
MOF C10 C3 H101 .
MOF H103 C10 . .
MOF H102 C10 . .
MOF H101 C10 . .
MOF C9 C3 H91 .
MOF H92 C9 . .
MOF H91 C9 . .
MOF C5 C1 O13 .
MOF C12 C5 CL18 .
MOF H122 C12 . .
MOF H121 C12 . .
MOF CL18 C12 . .
MOF O13 C5 . .
MOF C2 C1 C6 .
MOF C8 C2 H81 .
MOF H83 C8 . .
MOF H82 C8 . .
MOF H81 C8 . .
MOF C7 C2 C15 .
MOF H71 C7 . .
MOF H72 C7 . .
MOF C15 C7 O21 .
MOF H15 C15 . .
MOF O21 C15 H21 .
MOF H21 O21 . .
MOF C6 C2 C14 .
MOF H6 C6 . .
MOF C14 C6 C19 .
MOF H14 C14 . .
MOF C20 C14 C26 .
MOF H201 C20 . .
MOF H202 C20 . .
MOF C26 C20 H261 .
MOF H262 C26 . .
MOF H261 C26 . .
MOF C19 C14 C24 .
MOF CL25 C19 . .
MOF C24 C19 C29 .
MOF C31 C24 H311 .
MOF H313 C31 . .
MOF H312 C31 . .
MOF H311 C31 . .
MOF C30 C24 C33 .
MOF H30 C30 . .
MOF C33 C30 H33 .
MOF H33 C33 . .
MOF C29 C24 C32 .
MOF C32 C29 C34 .
MOF H32 C32 . .
MOF C34 C32 O35 .
MOF O35 C34 . END
MOF C34 C33 . ADD
MOF C29 C26 . ADD
MOF C19 C15 . ADD
MOF C6 C9 . ADD
MOF C16 C22 . 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
MOF O35 C34 double 1.250 0.020
MOF C34 C33 single 1.390 0.020
MOF C34 C32 single 1.390 0.020
MOF C33 C30 double 1.390 0.020
MOF H33 C33 single 1.083 0.020
MOF C32 C29 double 1.390 0.020
MOF H32 C32 single 1.083 0.020
MOF C29 C26 single 1.511 0.020
MOF C29 C24 single 1.500 0.020
MOF C26 C20 single 1.524 0.020
MOF H261 C26 single 1.092 0.020
MOF H262 C26 single 1.092 0.020
MOF C30 C24 single 1.457 0.020
MOF C31 C24 single 1.524 0.020
MOF C24 C19 single 1.524 0.020
MOF H30 C30 single 1.083 0.020
MOF H311 C31 single 1.059 0.020
MOF H312 C31 single 1.059 0.020
MOF H313 C31 single 1.059 0.020
MOF CL25 C19 single 1.790 0.020
MOF C19 C15 single 1.524 0.020
MOF C19 C14 single 1.524 0.020
MOF O21 C15 single 1.432 0.020
MOF C15 C7 single 1.524 0.020
MOF H15 C15 single 1.099 0.020
MOF H21 O21 single 0.967 0.020
MOF C20 C14 single 1.524 0.020
MOF C14 C6 single 1.524 0.020
MOF H14 C14 single 1.099 0.020
MOF H201 C20 single 1.092 0.020
MOF H202 C20 single 1.092 0.020
MOF C6 C9 single 1.524 0.020
MOF C6 C2 single 1.524 0.020
MOF H6 C6 single 1.099 0.020
MOF C9 C3 single 1.524 0.020
MOF H91 C9 single 1.092 0.020
MOF H92 C9 single 1.092 0.020
MOF C10 C3 single 1.524 0.020
MOF C3 C1 single 1.524 0.020
MOF H3 C3 single 1.099 0.020
MOF H101 C10 single 1.059 0.020
MOF H102 C10 single 1.059 0.020
MOF H103 C10 single 1.059 0.020
MOF C7 C2 single 1.524 0.020
MOF C8 C2 single 1.524 0.020
MOF C2 C1 single 1.524 0.020
MOF H71 C7 single 1.092 0.020
MOF H72 C7 single 1.092 0.020
MOF H81 C8 single 1.059 0.020
MOF H82 C8 single 1.059 0.020
MOF H83 C8 single 1.059 0.020
MOF C5 C1 single 1.507 0.020
MOF C1 O4 single 1.426 0.020
MOF O13 C5 double 1.220 0.020
MOF C12 C5 single 1.510 0.020
MOF CL18 C12 single 1.790 0.020
MOF H121 C12 single 1.092 0.020
MOF H122 C12 single 1.092 0.020
MOF O4 C11 deloc 1.454 0.020
MOF C11 O17 deloc 1.220 0.020
MOF C16 C11 single 1.490 0.020
MOF C16 C22 double 1.387 0.020
MOF O23 C16 single 1.370 0.020
MOF C22 C27 single 1.380 0.020
MOF H22 C22 single 1.083 0.020
MOF C27 C28 double 1.380 0.020
MOF H27 C27 single 1.083 0.020
MOF C28 O23 single 1.380 0.020
MOF H28 C28 single 1.083 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
MOF O17 C11 C16 120.500 3.000
MOF O17 C11 O4 119.000 3.000
MOF C16 C11 O4 120.000 3.000
MOF C11 C16 O23 108.000 3.000
MOF C11 C16 C22 126.000 3.000
MOF O23 C16 C22 108.000 3.000
MOF C16 O23 C28 108.000 3.000
MOF O23 C28 H28 126.000 3.000
MOF O23 C28 C27 108.000 3.000
MOF H28 C28 C27 126.000 3.000
MOF C28 C27 H27 126.000 3.000
MOF C28 C27 C22 108.000 3.000
MOF H27 C27 C22 126.000 3.000
MOF C27 C22 H22 126.000 3.000
MOF C27 C22 C16 108.000 3.000
MOF H22 C22 C16 126.000 3.000
MOF C11 O4 C1 120.000 3.000
MOF O4 C1 C3 109.470 3.000
MOF O4 C1 C5 109.470 3.000
MOF O4 C1 C2 109.470 3.000
MOF C3 C1 C5 109.470 3.000
MOF C3 C1 C2 111.000 3.000
MOF C5 C1 C2 111.000 3.000
MOF C1 C3 H3 108.340 3.000
MOF C1 C3 C10 111.000 3.000
MOF C1 C3 C9 111.000 3.000
MOF H3 C3 C10 108.340 3.000
MOF H3 C3 C9 108.340 3.000
MOF C10 C3 C9 111.000 3.000
MOF C3 C10 H103 109.470 3.000
MOF C3 C10 H102 109.470 3.000
MOF C3 C10 H101 109.470 3.000
MOF H103 C10 H102 109.470 3.000
MOF H103 C10 H101 109.470 3.000
MOF H102 C10 H101 109.470 3.000
MOF C3 C9 H92 109.470 3.000
MOF C3 C9 H91 109.470 3.000
MOF C3 C9 C6 111.000 3.000
MOF H92 C9 H91 107.900 3.000
MOF H92 C9 C6 109.470 3.000
MOF H91 C9 C6 109.470 3.000
MOF C1 C5 C12 120.000 3.000
MOF C1 C5 O13 120.500 3.000
MOF C12 C5 O13 120.500 3.000
MOF C5 C12 H122 109.470 3.000
MOF C5 C12 H121 109.470 3.000
MOF C5 C12 CL18 109.500 3.000
MOF H122 C12 H121 107.900 3.000
MOF H122 C12 CL18 109.500 3.000
MOF H121 C12 CL18 109.500 3.000
MOF C1 C2 C8 111.000 3.000
MOF C1 C2 C7 111.000 3.000
MOF C1 C2 C6 111.000 3.000
MOF C8 C2 C7 111.000 3.000
MOF C8 C2 C6 111.000 3.000
MOF C7 C2 C6 111.000 3.000
MOF C2 C8 H83 109.470 3.000
MOF C2 C8 H82 109.470 3.000
MOF C2 C8 H81 109.470 3.000
MOF H83 C8 H82 109.470 3.000
MOF H83 C8 H81 109.470 3.000
MOF H82 C8 H81 109.470 3.000
MOF C2 C7 H71 109.470 3.000
MOF C2 C7 H72 109.470 3.000
MOF C2 C7 C15 111.000 3.000
MOF H71 C7 H72 107.900 3.000
MOF H71 C7 C15 109.470 3.000
MOF H72 C7 C15 109.470 3.000
MOF C7 C15 H15 108.340 3.000
MOF C7 C15 O21 109.470 3.000
MOF C7 C15 C19 111.000 3.000
MOF H15 C15 O21 109.470 3.000
MOF H15 C15 C19 108.340 3.000
MOF O21 C15 C19 109.470 3.000
MOF C15 O21 H21 109.470 3.000
MOF C2 C6 H6 108.340 3.000
MOF C2 C6 C14 111.000 3.000
MOF C2 C6 C9 111.000 3.000
MOF H6 C6 C14 108.340 3.000
MOF H6 C6 C9 108.340 3.000
MOF C14 C6 C9 111.000 3.000
MOF C6 C14 H14 108.340 3.000
MOF C6 C14 C20 111.000 3.000
MOF C6 C14 C19 111.000 3.000
MOF H14 C14 C20 108.340 3.000
MOF H14 C14 C19 108.340 3.000
MOF C20 C14 C19 111.000 3.000
MOF C14 C20 H201 109.470 3.000
MOF C14 C20 H202 109.470 3.000
MOF C14 C20 C26 111.000 3.000
MOF H201 C20 H202 107.900 3.000
MOF H201 C20 C26 109.470 3.000
MOF H202 C20 C26 109.470 3.000
MOF C20 C26 H262 109.470 3.000
MOF C20 C26 H261 109.470 3.000
MOF C20 C26 C29 109.470 3.000
MOF H262 C26 H261 107.900 3.000
MOF H262 C26 C29 109.470 3.000
MOF H261 C26 C29 109.470 3.000
MOF C14 C19 CL25 109.500 3.000
MOF C14 C19 C24 111.000 3.000
MOF C14 C19 C15 111.000 3.000
MOF CL25 C19 C24 109.500 3.000
MOF CL25 C19 C15 109.500 3.000
MOF C24 C19 C15 111.000 3.000
MOF C19 C24 C31 111.000 3.000
MOF C19 C24 C30 109.500 3.000
MOF C19 C24 C29 109.500 3.000
MOF C31 C24 C30 109.500 3.000
MOF C31 C24 C29 109.500 3.000
MOF C30 C24 C29 109.500 3.000
MOF C24 C31 H313 109.470 3.000
MOF C24 C31 H312 109.470 3.000
MOF C24 C31 H311 109.470 3.000
MOF H313 C31 H312 109.470 3.000
MOF H313 C31 H311 109.470 3.000
MOF H312 C31 H311 109.470 3.000
MOF C24 C30 H30 120.000 3.000
MOF C24 C30 C33 120.000 3.000
MOF H30 C30 C33 120.000 3.000
MOF C30 C33 H33 120.000 3.000
MOF C30 C33 C34 120.000 3.000
MOF H33 C33 C34 120.000 3.000
MOF C24 C29 C32 120.000 3.000
MOF C24 C29 C26 120.000 3.000
MOF C32 C29 C26 120.000 3.000
MOF C29 C32 H32 120.000 3.000
MOF C29 C32 C34 120.000 3.000
MOF H32 C32 C34 120.000 3.000
MOF C32 C34 O35 120.000 3.000
MOF C32 C34 C33 120.000 3.000
MOF O35 C34 C33 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
MOF var_1 O17 C11 C16 O23 -179.937 20.000 1
MOF CONST_1 C11 C16 C22 C27 180.000 0.000 0
MOF CONST_2 C11 C16 O23 C28 180.000 0.000 0
MOF CONST_3 C16 O23 C28 C27 0.000 0.000 0
MOF CONST_4 O23 C28 C27 C22 0.000 0.000 0
MOF CONST_5 C28 C27 C22 C16 0.000 0.000 0
MOF var_2 O17 C11 O4 C1 -5.265 20.000 1
MOF var_3 C11 O4 C1 C2 175.279 20.000 1
MOF var_4 O4 C1 C3 C9 -120.000 20.000 1
MOF var_5 C1 C3 C10 H101 -169.222 20.000 3
MOF var_6 C1 C3 C9 C6 30.000 20.000 3
MOF var_7 O4 C1 C5 O13 -139.352 20.000 1
MOF var_8 C1 C5 C12 CL18 -174.979 20.000 3
MOF var_9 O4 C1 C2 C6 90.000 20.000 1
MOF var_10 C1 C2 C8 H81 -163.108 20.000 1
MOF var_11 C1 C2 C7 C15 180.000 20.000 1
MOF var_12 C2 C7 C15 O21 60.000 20.000 3
MOF var_13 C7 C15 O21 H21 57.854 20.000 1
MOF var_14 C1 C2 C6 C14 180.000 20.000 1
MOF var_15 C2 C6 C9 C3 -30.000 20.000 3
MOF var_16 C2 C6 C14 C19 60.000 20.000 3
MOF var_17 C6 C14 C20 C26 180.000 20.000 3
MOF var_18 C14 C20 C26 C29 60.000 20.000 3
MOF var_19 C6 C14 C19 C24 180.000 20.000 1
MOF var_20 C14 C19 C15 C7 60.000 20.000 1
MOF var_21 C14 C19 C24 C29 -60.000 20.000 1
MOF var_22 C19 C24 C31 H311 81.634 20.000 1
MOF CONST_6 C19 C24 C30 C33 120.000 0.000 0
MOF CONST_7 C24 C30 C33 C34 0.000 0.000 0
MOF CONST_8 C19 C24 C29 C32 -120.000 0.000 0
MOF var_23 C24 C29 C26 C20 -60.000 20.000 2
MOF CONST_9 C24 C29 C32 C34 0.000 0.000 0
MOF CONST_10 C29 C32 C34 O35 180.000 0.000 0
MOF CONST_11 C32 C34 C33 C30 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
MOF chir_01 C24 C29 C30 C31 negativ
MOF chir_02 C19 C24 CL25 C15 negativ
MOF chir_03 C15 C19 O21 C7 negativ
MOF chir_04 C14 C19 C20 C6 negativ
MOF chir_05 C6 C14 C9 C2 positiv
MOF chir_06 C3 C9 C10 C1 negativ
MOF chir_07 C2 C6 C7 C8 negativ
MOF chir_08 C1 C3 C2 C5 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
MOF plan-1 C34 0.020
MOF plan-1 O35 0.020
MOF plan-1 C33 0.020
MOF plan-1 C32 0.020
MOF plan-1 C29 0.020
MOF plan-1 C24 0.020
MOF plan-1 C30 0.020
MOF plan-1 H33 0.020
MOF plan-1 H32 0.020
MOF plan-1 C26 0.020
MOF plan-1 H30 0.020
MOF plan-2 C5 0.020
MOF plan-2 C1 0.020
MOF plan-2 O13 0.020
MOF plan-2 C12 0.020
MOF plan-3 C11 0.020
MOF plan-3 O4 0.020
MOF plan-3 O17 0.020
MOF plan-3 C16 0.020
MOF plan-4 C16 0.020
MOF plan-4 C11 0.020
MOF plan-4 C22 0.020
MOF plan-4 O23 0.020
MOF plan-4 C27 0.020
MOF plan-4 C28 0.020
MOF plan-4 H22 0.020
MOF plan-4 H27 0.020
MOF plan-4 H28 0.020
# ------------------------------------------------------
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