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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
MKK MKK '1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL' non-polymer 67 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MKK
#
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
MKK O1 O O 0.000 0.000 0.000 0.000
MKK C25 C C 0.000 -1.021 0.631 0.176
MKK C26 C CH3 0.000 -0.973 1.962 0.881
MKK H263 H H 0.000 -0.503 1.848 1.823
MKK H262 H H 0.000 -0.424 2.654 0.295
MKK H261 H H 0.000 -1.959 2.324 1.021
MKK N3 N N 0.000 -2.199 0.140 -0.257
MKK C18 C CH2 0.000 -3.433 0.934 -0.153
MKK H181 H H 0.000 -3.773 1.225 -1.149
MKK H182 H H 0.000 -3.248 1.830 0.444
MKK C12 C CH2 0.000 -4.506 0.079 0.527
MKK H122 H H 0.000 -5.459 0.612 0.515
MKK H121 H H 0.000 -4.214 -0.120 1.560
MKK C16 C CH2 0.000 -2.286 -1.204 -0.849
MKK H161 H H 0.000 -1.338 -1.730 -0.716
MKK H162 H H 0.000 -2.512 -1.127 -1.915
MKK C15 C CH2 0.000 -3.405 -1.976 -0.142
MKK H151 H H 0.000 -3.127 -2.148 0.900
MKK H152 H H 0.000 -3.556 -2.936 -0.640
MKK N2 N NT 0.000 -4.646 -1.192 -0.197
MKK C11 C CH2 0.000 -5.782 -1.969 0.317
MKK H111 H H 0.000 -5.675 -2.098 1.396
MKK H112 H H 0.000 -5.801 -2.948 -0.166
MKK C8 C CH2 0.000 -7.086 -1.225 0.018
MKK H81 H H 0.000 -7.190 -1.095 -1.061
MKK H82 H H 0.000 -7.065 -0.246 0.501
MKK C7 C CH2 0.000 -8.268 -2.034 0.552
MKK H71 H H 0.000 -8.137 -2.207 1.622
MKK H72 H H 0.000 -8.316 -2.994 0.033
MKK C13 C CT 0.000 -9.566 -1.259 0.315
MKK C24 C C 0.000 -9.716 -0.891 -1.149
MKK C29 C C 0.000 -9.814 -1.797 -2.223
MKK O39 O O 0.000 -9.693 -2.988 -2.025
MKK C9 C CH3 0.000 -10.071 -1.286 -3.617
MKK H93 H H 0.000 -9.271 -1.570 -4.252
MKK H92 H H 0.000 -10.975 -1.699 -3.985
MKK H91 H H 0.000 -10.148 -0.230 -3.600
MKK N1 N N 0.000 -9.737 0.405 -1.241
MKK C17 C CR6 0.000 -10.756 -2.048 0.795
MKK C23 C CR16 0.000 -10.575 -3.289 1.375
MKK H23 H H 0.000 -9.577 -3.697 1.481
MKK C22 C CR16 0.000 -11.668 -4.012 1.819
MKK H22 H H 0.000 -11.525 -4.982 2.279
MKK C21 C CR16 0.000 -12.941 -3.495 1.677
MKK H21 H H 0.000 -13.797 -4.061 2.023
MKK C20 C CR16 0.000 -13.124 -2.255 1.093
MKK H20 H H 0.000 -14.122 -1.850 0.980
MKK C19 C CR16 0.000 -12.031 -1.532 0.652
MKK H19 H H 0.000 -12.173 -0.561 0.194
MKK C14 C CH2 0.000 -9.506 0.128 0.992
MKK H141 H H 0.000 -8.558 0.306 1.503
MKK H142 H H 0.000 -10.330 0.291 1.690
MKK N4 N N 0.000 -9.634 1.054 -0.146
MKK C3 C CR6 0.000 -9.636 2.446 -0.041
MKK C2 C CR16 0.000 -10.819 3.122 0.233
MKK H2 H H 0.000 -11.741 2.569 0.366
MKK C4 C CR6 0.000 -8.454 3.161 -0.212
MKK F40 F F 0.000 -7.301 2.509 -0.479
MKK C5 C CR16 0.000 -8.462 4.539 -0.108
MKK H5 H H 0.000 -7.542 5.097 -0.236
MKK C6 C CR16 0.000 -9.643 5.207 0.160
MKK H6 H H 0.000 -9.648 6.288 0.232
MKK C1 C CR6 0.000 -10.817 4.500 0.335
MKK C10 C CH3 0.000 -12.101 5.232 0.634
MKK H103 H H 0.000 -12.731 4.616 1.221
MKK H102 H H 0.000 -11.884 6.123 1.165
MKK H101 H H 0.000 -12.589 5.473 -0.274
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
MKK O1 n/a C25 START
MKK C25 O1 N3 .
MKK C26 C25 H261 .
MKK H263 C26 . .
MKK H262 C26 . .
MKK H261 C26 . .
MKK N3 C25 C16 .
MKK C18 N3 C12 .
MKK H181 C18 . .
MKK H182 C18 . .
MKK C12 C18 H121 .
MKK H122 C12 . .
MKK H121 C12 . .
MKK C16 N3 C15 .
MKK H161 C16 . .
MKK H162 C16 . .
MKK C15 C16 N2 .
MKK H151 C15 . .
MKK H152 C15 . .
MKK N2 C15 C11 .
MKK C11 N2 C8 .
MKK H111 C11 . .
MKK H112 C11 . .
MKK C8 C11 C7 .
MKK H81 C8 . .
MKK H82 C8 . .
MKK C7 C8 C13 .
MKK H71 C7 . .
MKK H72 C7 . .
MKK C13 C7 C14 .
MKK C24 C13 N1 .
MKK C29 C24 C9 .
MKK O39 C29 . .
MKK C9 C29 H91 .
MKK H93 C9 . .
MKK H92 C9 . .
MKK H91 C9 . .
MKK N1 C24 . .
MKK C17 C13 C23 .
MKK C23 C17 C22 .
MKK H23 C23 . .
MKK C22 C23 C21 .
MKK H22 C22 . .
MKK C21 C22 C20 .
MKK H21 C21 . .
MKK C20 C21 C19 .
MKK H20 C20 . .
MKK C19 C20 H19 .
MKK H19 C19 . .
MKK C14 C13 N4 .
MKK H141 C14 . .
MKK H142 C14 . .
MKK N4 C14 C3 .
MKK C3 N4 C4 .
MKK C2 C3 H2 .
MKK H2 C2 . .
MKK C4 C3 C5 .
MKK F40 C4 . .
MKK C5 C4 C6 .
MKK H5 C5 . .
MKK C6 C5 C1 .
MKK H6 C6 . .
MKK C1 C6 C10 .
MKK C10 C1 H101 .
MKK H103 C10 . .
MKK H102 C10 . .
MKK H101 C10 . END
MKK C1 C2 . ADD
MKK N4 N1 . ADD
MKK C17 C19 . ADD
MKK N2 C12 . 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
MKK C10 C1 single 1.506 0.020
MKK C1 C6 double 1.390 0.020
MKK C1 C2 single 1.390 0.020
MKK C2 C3 double 1.390 0.020
MKK H2 C2 single 1.083 0.020
MKK C4 C3 single 1.487 0.020
MKK C3 N4 single 1.400 0.020
MKK C5 C4 double 1.390 0.020
MKK F40 C4 single 1.345 0.020
MKK C6 C5 single 1.390 0.020
MKK H5 C5 single 1.083 0.020
MKK H6 C6 single 1.083 0.020
MKK N4 N1 single 1.410 0.020
MKK N4 C14 single 1.455 0.020
MKK N1 C24 double 1.260 0.020
MKK C24 C13 single 1.507 0.020
MKK C29 C24 single 1.460 0.020
MKK C13 C7 single 1.524 0.020
MKK C14 C13 single 1.524 0.020
MKK C17 C13 single 1.500 0.020
MKK H141 C14 single 1.092 0.020
MKK H142 C14 single 1.092 0.020
MKK C17 C19 double 1.390 0.020
MKK C23 C17 single 1.390 0.020
MKK C19 C20 single 1.390 0.020
MKK H19 C19 single 1.083 0.020
MKK C20 C21 double 1.390 0.020
MKK H20 C20 single 1.083 0.020
MKK C21 C22 single 1.390 0.020
MKK H21 C21 single 1.083 0.020
MKK C22 C23 double 1.390 0.020
MKK H22 C22 single 1.083 0.020
MKK H23 C23 single 1.083 0.020
MKK C9 C29 single 1.500 0.020
MKK O39 C29 double 1.220 0.020
MKK H91 C9 single 1.059 0.020
MKK H92 C9 single 1.059 0.020
MKK H93 C9 single 1.059 0.020
MKK H101 C10 single 1.059 0.020
MKK H102 C10 single 1.059 0.020
MKK H103 C10 single 1.059 0.020
MKK C7 C8 single 1.524 0.020
MKK H71 C7 single 1.092 0.020
MKK H72 C7 single 1.092 0.020
MKK C8 C11 single 1.524 0.020
MKK H81 C8 single 1.092 0.020
MKK H82 C8 single 1.092 0.020
MKK C11 N2 single 1.469 0.020
MKK H111 C11 single 1.092 0.020
MKK H112 C11 single 1.092 0.020
MKK N2 C15 single 1.469 0.020
MKK N2 C12 single 1.469 0.020
MKK C12 C18 single 1.524 0.020
MKK H121 C12 single 1.092 0.020
MKK H122 C12 single 1.092 0.020
MKK C15 C16 single 1.524 0.020
MKK H151 C15 single 1.092 0.020
MKK H152 C15 single 1.092 0.020
MKK C16 N3 single 1.455 0.020
MKK H161 C16 single 1.092 0.020
MKK H162 C16 single 1.092 0.020
MKK C18 N3 single 1.455 0.020
MKK H181 C18 single 1.092 0.020
MKK H182 C18 single 1.092 0.020
MKK N3 C25 single 1.330 0.020
MKK C25 O1 double 1.220 0.020
MKK C26 C25 single 1.500 0.020
MKK H261 C26 single 1.059 0.020
MKK H262 C26 single 1.059 0.020
MKK H263 C26 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
MKK O1 C25 C26 123.000 3.000
MKK O1 C25 N3 123.000 3.000
MKK C26 C25 N3 116.500 3.000
MKK C25 C26 H263 109.470 3.000
MKK C25 C26 H262 109.470 3.000
MKK C25 C26 H261 109.470 3.000
MKK H263 C26 H262 109.470 3.000
MKK H263 C26 H261 109.470 3.000
MKK H262 C26 H261 109.470 3.000
MKK C25 N3 C18 127.000 3.000
MKK C25 N3 C16 127.000 3.000
MKK C18 N3 C16 120.000 3.000
MKK N3 C18 H181 109.470 3.000
MKK N3 C18 H182 109.470 3.000
MKK N3 C18 C12 105.000 3.000
MKK H181 C18 H182 107.900 3.000
MKK H181 C18 C12 109.470 3.000
MKK H182 C18 C12 109.470 3.000
MKK C18 C12 H122 109.470 3.000
MKK C18 C12 H121 109.470 3.000
MKK C18 C12 N2 109.470 3.000
MKK H122 C12 H121 107.900 3.000
MKK H122 C12 N2 109.470 3.000
MKK H121 C12 N2 109.470 3.000
MKK N3 C16 H161 109.470 3.000
MKK N3 C16 H162 109.470 3.000
MKK N3 C16 C15 105.000 3.000
MKK H161 C16 H162 107.900 3.000
MKK H161 C16 C15 109.470 3.000
MKK H162 C16 C15 109.470 3.000
MKK C16 C15 H151 109.470 3.000
MKK C16 C15 H152 109.470 3.000
MKK C16 C15 N2 109.470 3.000
MKK H151 C15 H152 107.900 3.000
MKK H151 C15 N2 109.470 3.000
MKK H152 C15 N2 109.470 3.000
MKK C15 N2 C11 109.470 3.000
MKK C15 N2 C12 109.470 3.000
MKK C11 N2 C12 109.470 3.000
MKK N2 C11 H111 109.470 3.000
MKK N2 C11 H112 109.470 3.000
MKK N2 C11 C8 109.470 3.000
MKK H111 C11 H112 107.900 3.000
MKK H111 C11 C8 109.470 3.000
MKK H112 C11 C8 109.470 3.000
MKK C11 C8 H81 109.470 3.000
MKK C11 C8 H82 109.470 3.000
MKK C11 C8 C7 111.000 3.000
MKK H81 C8 H82 107.900 3.000
MKK H81 C8 C7 109.470 3.000
MKK H82 C8 C7 109.470 3.000
MKK C8 C7 H71 109.470 3.000
MKK C8 C7 H72 109.470 3.000
MKK C8 C7 C13 111.000 3.000
MKK H71 C7 H72 107.900 3.000
MKK H71 C7 C13 109.470 3.000
MKK H72 C7 C13 109.470 3.000
MKK C7 C13 C17 109.500 3.000
MKK C7 C13 C24 109.470 3.000
MKK C7 C13 C14 111.000 3.000
MKK C17 C13 C24 109.500 3.000
MKK C17 C13 C14 109.500 3.000
MKK C24 C13 C14 109.470 3.000
MKK C13 C17 C23 120.000 3.000
MKK C13 C17 C19 120.000 3.000
MKK C23 C17 C19 120.000 3.000
MKK C17 C23 H23 120.000 3.000
MKK C17 C23 C22 120.000 3.000
MKK H23 C23 C22 120.000 3.000
MKK C23 C22 H22 120.000 3.000
MKK C23 C22 C21 120.000 3.000
MKK H22 C22 C21 120.000 3.000
MKK C22 C21 H21 120.000 3.000
MKK C22 C21 C20 120.000 3.000
MKK H21 C21 C20 120.000 3.000
MKK C21 C20 H20 120.000 3.000
MKK C21 C20 C19 120.000 3.000
MKK H20 C20 C19 120.000 3.000
MKK C20 C19 H19 120.000 3.000
MKK C20 C19 C17 120.000 3.000
MKK H19 C19 C17 120.000 3.000
MKK C13 C24 C29 120.000 3.000
MKK C13 C24 N1 116.500 3.000
MKK C29 C24 N1 116.500 3.000
MKK C24 C29 O39 120.500 3.000
MKK C24 C29 C9 120.000 3.000
MKK O39 C29 C9 123.000 3.000
MKK C29 C9 H93 109.470 3.000
MKK C29 C9 H92 109.470 3.000
MKK C29 C9 H91 109.470 3.000
MKK H93 C9 H92 109.470 3.000
MKK H93 C9 H91 109.470 3.000
MKK H92 C9 H91 109.470 3.000
MKK C24 N1 N4 120.000 3.000
MKK C13 C14 H141 109.470 3.000
MKK C13 C14 H142 109.470 3.000
MKK C13 C14 N4 109.500 3.000
MKK H141 C14 H142 107.900 3.000
MKK H141 C14 N4 109.470 3.000
MKK H142 C14 N4 109.470 3.000
MKK C14 N4 C3 120.000 3.000
MKK C14 N4 N1 120.000 3.000
MKK C3 N4 N1 120.000 3.000
MKK N4 C3 C2 120.000 3.000
MKK N4 C3 C4 120.000 3.000
MKK C2 C3 C4 120.000 3.000
MKK C3 C2 H2 120.000 3.000
MKK C3 C2 C1 120.000 3.000
MKK H2 C2 C1 120.000 3.000
MKK C3 C4 F40 120.000 3.000
MKK C3 C4 C5 120.000 3.000
MKK F40 C4 C5 120.000 3.000
MKK C4 C5 H5 120.000 3.000
MKK C4 C5 C6 120.000 3.000
MKK H5 C5 C6 120.000 3.000
MKK C5 C6 H6 120.000 3.000
MKK C5 C6 C1 120.000 3.000
MKK H6 C6 C1 120.000 3.000
MKK C6 C1 C10 120.000 3.000
MKK C6 C1 C2 120.000 3.000
MKK C10 C1 C2 120.000 3.000
MKK C1 C10 H103 109.470 3.000
MKK C1 C10 H102 109.470 3.000
MKK C1 C10 H101 109.470 3.000
MKK H103 C10 H102 109.470 3.000
MKK H103 C10 H101 109.470 3.000
MKK H102 C10 H101 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
MKK var_1 O1 C25 C26 H261 -175.003 20.000 1
MKK CONST_1 O1 C25 N3 C16 0.000 0.000 0
MKK var_2 C25 N3 C18 C12 -120.000 20.000 1
MKK var_3 N3 C18 C12 N2 -60.000 20.000 3
MKK var_4 C25 N3 C16 C15 120.000 20.000 1
MKK var_5 N3 C16 C15 N2 60.000 20.000 3
MKK var_6 C16 C15 N2 C11 180.000 20.000 1
MKK var_7 C15 N2 C12 C18 60.000 20.000 1
MKK var_8 C15 N2 C11 C8 -170.029 20.000 1
MKK var_9 N2 C11 C8 C7 179.956 20.000 3
MKK var_10 C11 C8 C7 C13 177.236 20.000 3
MKK var_11 C8 C7 C13 C14 -57.794 20.000 1
MKK var_12 C7 C13 C17 C23 0.795 20.000 1
MKK CONST_2 C13 C17 C19 C20 180.000 0.000 0
MKK CONST_3 C13 C17 C23 C22 180.000 0.000 0
MKK CONST_4 C17 C23 C22 C21 0.000 0.000 0
MKK CONST_5 C23 C22 C21 C20 0.000 0.000 0
MKK CONST_6 C22 C21 C20 C19 0.000 0.000 0
MKK CONST_7 C21 C20 C19 C17 0.000 0.000 0
MKK var_13 C7 C13 C24 N1 -120.000 20.000 1
MKK var_14 C13 C24 C29 C9 175.078 20.000 1
MKK var_15 C24 C29 C9 H91 0.048 20.000 1
MKK CONST_8 C13 C24 N1 N4 0.000 0.000 0
MKK var_16 C7 C13 C14 N4 120.000 20.000 1
MKK var_17 C13 C14 N4 C3 180.000 20.000 1
MKK var_18 C14 N4 N1 C24 0.000 20.000 1
MKK var_19 C14 N4 C3 C4 94.745 20.000 1
MKK CONST_9 N4 C3 C2 C1 180.000 0.000 0
MKK CONST_10 N4 C3 C4 C5 180.000 0.000 0
MKK CONST_11 C3 C4 C5 C6 0.000 0.000 0
MKK CONST_12 C4 C5 C6 C1 0.000 0.000 0
MKK CONST_13 C5 C6 C1 C10 180.000 0.000 0
MKK CONST_14 C6 C1 C2 C3 0.000 0.000 0
MKK var_20 C6 C1 C10 H101 89.977 20.000 1
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
MKK chir_01 C13 C24 C14 C17 negativ
MKK chir_02 N2 C11 C12 C15 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
MKK plan-1 C1 0.020
MKK plan-1 C2 0.020
MKK plan-1 C6 0.020
MKK plan-1 C10 0.020
MKK plan-1 C3 0.020
MKK plan-1 C4 0.020
MKK plan-1 C5 0.020
MKK plan-1 H2 0.020
MKK plan-1 N4 0.020
MKK plan-1 F40 0.020
MKK plan-1 H5 0.020
MKK plan-1 H6 0.020
MKK plan-2 N4 0.020
MKK plan-2 C3 0.020
MKK plan-2 N1 0.020
MKK plan-2 C14 0.020
MKK plan-3 N1 0.020
MKK plan-3 N4 0.020
MKK plan-3 C24 0.020
MKK plan-4 C24 0.020
MKK plan-4 N1 0.020
MKK plan-4 C13 0.020
MKK plan-4 C29 0.020
MKK plan-5 C17 0.020
MKK plan-5 C13 0.020
MKK plan-5 C19 0.020
MKK plan-5 C23 0.020
MKK plan-5 C20 0.020
MKK plan-5 C21 0.020
MKK plan-5 C22 0.020
MKK plan-5 H19 0.020
MKK plan-5 H20 0.020
MKK plan-5 H21 0.020
MKK plan-5 H22 0.020
MKK plan-5 H23 0.020
MKK plan-6 C29 0.020
MKK plan-6 C24 0.020
MKK plan-6 C9 0.020
MKK plan-6 O39 0.020
MKK plan-7 N3 0.020
MKK plan-7 C16 0.020
MKK plan-7 C18 0.020
MKK plan-7 C25 0.020
MKK plan-8 C25 0.020
MKK plan-8 N3 0.020
MKK plan-8 C26 0.020
MKK plan-8 O1 0.020
# ------------------------------------------------------
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