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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
MBM MBM '"N-{N'-(2-methyl-1-benzofuran-5-yl)-' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBM
#
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
MBM O3 O O 0.000 0.000 0.000 0.000
MBM C23 C C 0.000 -1.087 0.169 -0.510
MBM C24 C CH1 0.000 -1.853 -1.016 -1.063
MBM H24 H H 0.000 -1.372 -1.950 -0.742
MBM N3 N NH1 0.000 -3.234 -0.978 -0.577
MBM HN3 H H 0.000 -3.937 -0.469 -1.092
MBM C3 C C 0.000 -3.572 -1.635 0.580
MBM N N N 0.000 -2.892 -2.690 0.959
MBM C10 C CR6 0.000 -2.120 -3.369 0.051
MBM C13 C CR16 0.000 -2.716 -3.978 -1.060
MBM H13 H H 0.000 -3.788 -3.911 -1.198
MBM C14 C CR16 0.000 -1.952 -4.661 -1.977
MBM H14 H H 0.000 -2.423 -5.127 -2.833
MBM C15 C CR56 0.000 -0.575 -4.755 -1.807
MBM C12 C CR56 0.000 0.029 -4.147 -0.693
MBM C11 C CR16 0.000 -0.744 -3.455 0.235
MBM H11 H H 0.000 -0.278 -2.987 1.093
MBM C8 C CR15 0.000 1.464 -4.435 -0.820
MBM H8 H H 0.000 2.251 -4.126 -0.144
MBM C7 C CR5 0.000 1.603 -5.156 -1.941
MBM C9 C CH3 0.000 2.913 -5.678 -2.473
MBM H9B H H 0.000 3.565 -4.866 -2.666
MBM H9A H H 0.000 3.354 -6.322 -1.757
MBM H9 H H 0.000 2.741 -6.213 -3.371
MBM O1 O O2 0.000 0.406 -5.345 -2.522
MBM N2 N NH1 0.000 -4.626 -1.184 1.346
MBM HN2 H H 0.000 -4.807 -1.596 2.250
MBM C4 C C 0.000 -5.415 -0.192 0.888
MBM O O O 0.000 -5.162 0.346 -0.173
MBM C6 C CR6 0.000 -6.587 0.244 1.675
MBM C2 C CR16 0.000 -7.415 1.274 1.212
MBM H2 H H 0.000 -7.211 1.769 0.270
MBM C1 C CR16 0.000 -8.500 1.643 1.986
MBM H1 H H 0.000 -9.163 2.434 1.659
MBM C5 C CR16 0.000 -6.889 -0.365 2.895
MBM H5 H H 0.000 -6.258 -1.163 3.267
MBM N1 N NRD6 0.000 -7.933 0.022 3.596
MBM C C CR16 0.000 -8.730 0.990 3.184
MBM H H H 0.000 -9.578 1.278 3.793
MBM C22 C CH2 0.000 -1.843 -0.930 -2.591
MBM H22 H H 0.000 -1.966 -1.934 -3.002
MBM H22A H H 0.000 -0.884 -0.521 -2.916
MBM C26 C CH2 0.000 -2.973 -0.035 -3.085
MBM H26 H H 0.000 -3.902 -0.421 -2.659
MBM H26A H H 0.000 -3.008 -0.127 -4.173
MBM C27 C CH2 0.000 -2.809 1.425 -2.705
MBM H27 H H 0.000 -3.584 2.008 -3.207
MBM H27A H H 0.000 -1.826 1.766 -3.038
MBM C25 C CH2 0.000 -2.928 1.612 -1.192
MBM H25 H H 0.000 -3.639 0.889 -0.784
MBM H25A H H 0.000 -3.272 2.624 -0.969
MBM N5 N N 0.000 -1.605 1.396 -0.585
MBM C17 C CH2 0.000 -0.852 2.535 -0.053
MBM H17 H H 0.000 -0.230 2.203 0.780
MBM H17A H H 0.000 -1.549 3.299 0.297
MBM C18 C C 0.000 0.022 3.110 -1.137
MBM O2 O O 0.000 0.018 2.616 -2.246
MBM N4 N N 0.000 0.808 4.173 -0.876
MBM C19 C CH2 0.000 0.916 4.864 0.422
MBM H19 H H 0.000 0.860 4.163 1.258
MBM H19A H H 0.000 0.145 5.628 0.537
MBM C21 C CH2 0.000 2.312 5.534 0.400
MBM H21 H H 0.000 3.125 4.846 0.637
MBM H21A H H 0.000 2.379 6.412 1.046
MBM C20 C CH2 0.000 2.421 5.974 -1.087
MBM H20 H H 0.000 3.455 6.046 -1.429
MBM H20A H H 0.000 1.907 6.917 -1.285
MBM C16 C CH2 0.000 1.707 4.830 -1.836
MBM H16A H H 0.000 2.433 4.106 -2.212
MBM H16 H H 0.000 1.124 5.224 -2.671
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
MBM O3 n/a C23 START
MBM C23 O3 C24 .
MBM C24 C23 C22 .
MBM H24 C24 . .
MBM N3 C24 C3 .
MBM HN3 N3 . .
MBM C3 N3 N2 .
MBM N C3 C10 .
MBM C10 N C13 .
MBM C13 C10 C14 .
MBM H13 C13 . .
MBM C14 C13 C15 .
MBM H14 C14 . .
MBM C15 C14 O1 .
MBM C12 C15 C8 .
MBM C11 C12 H11 .
MBM H11 C11 . .
MBM C8 C12 C7 .
MBM H8 C8 . .
MBM C7 C8 C9 .
MBM C9 C7 H9 .
MBM H9B C9 . .
MBM H9A C9 . .
MBM H9 C9 . .
MBM O1 C15 . .
MBM N2 C3 C4 .
MBM HN2 N2 . .
MBM C4 N2 C6 .
MBM O C4 . .
MBM C6 C4 C5 .
MBM C2 C6 C1 .
MBM H2 C2 . .
MBM C1 C2 H1 .
MBM H1 C1 . .
MBM C5 C6 N1 .
MBM H5 C5 . .
MBM N1 C5 C .
MBM C N1 H .
MBM H C . .
MBM C22 C24 C26 .
MBM H22 C22 . .
MBM H22A C22 . .
MBM C26 C22 C27 .
MBM H26 C26 . .
MBM H26A C26 . .
MBM C27 C26 C25 .
MBM H27 C27 . .
MBM H27A C27 . .
MBM C25 C27 N5 .
MBM H25 C25 . .
MBM H25A C25 . .
MBM N5 C25 C17 .
MBM C17 N5 C18 .
MBM H17 C17 . .
MBM H17A C17 . .
MBM C18 C17 N4 .
MBM O2 C18 . .
MBM N4 C18 C19 .
MBM C19 N4 C21 .
MBM H19 C19 . .
MBM H19A C19 . .
MBM C21 C19 C20 .
MBM H21 C21 . .
MBM H21A C21 . .
MBM C20 C21 C16 .
MBM H20 C20 . .
MBM H20A C20 . .
MBM C16 C20 H16 .
MBM H16A C16 . .
MBM H16 C16 . END
MBM C C1 . ADD
MBM O1 C7 . ADD
MBM N4 C16 . ADD
MBM N5 C23 . ADD
MBM C10 C11 . 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
MBM C C1 double 1.390 0.020
MBM C N1 single 1.337 0.020
MBM N C3 double 1.260 0.020
MBM C10 N single 1.400 0.020
MBM O C4 double 1.220 0.020
MBM C1 C2 single 1.390 0.020
MBM N1 C5 double 1.337 0.020
MBM O1 C7 single 1.370 0.020
MBM O1 C15 single 1.329 0.020
MBM C2 C6 double 1.390 0.020
MBM N2 C3 single 1.330 0.020
MBM C4 N2 single 1.330 0.020
MBM O2 C18 double 1.220 0.020
MBM C3 N3 single 1.330 0.020
MBM N3 C24 single 1.450 0.020
MBM C23 O3 double 1.220 0.020
MBM C6 C4 single 1.500 0.020
MBM N4 C16 single 1.455 0.020
MBM N4 C18 single 1.330 0.020
MBM C19 N4 single 1.455 0.020
MBM C5 C6 single 1.390 0.020
MBM C17 N5 single 1.455 0.020
MBM N5 C23 single 1.330 0.020
MBM N5 C25 single 1.455 0.020
MBM C7 C8 double 1.387 0.020
MBM C9 C7 single 1.506 0.020
MBM C8 C12 single 1.440 0.020
MBM C10 C11 double 1.390 0.020
MBM C13 C10 single 1.390 0.020
MBM C11 C12 single 1.390 0.020
MBM C12 C15 double 1.490 0.020
MBM C14 C13 double 1.390 0.020
MBM C15 C14 single 1.390 0.020
MBM C16 C20 single 1.524 0.020
MBM C18 C17 single 1.510 0.020
MBM C21 C19 single 1.524 0.020
MBM C20 C21 single 1.524 0.020
MBM C22 C24 single 1.524 0.020
MBM C26 C22 single 1.524 0.020
MBM C24 C23 single 1.500 0.020
MBM C25 C27 single 1.524 0.020
MBM C27 C26 single 1.524 0.020
MBM H C single 1.083 0.020
MBM H1 C1 single 1.083 0.020
MBM H2 C2 single 1.083 0.020
MBM HN2 N2 single 1.010 0.020
MBM HN3 N3 single 1.010 0.020
MBM H5 C5 single 1.083 0.020
MBM H8 C8 single 1.083 0.020
MBM H9 C9 single 1.059 0.020
MBM H9A C9 single 1.059 0.020
MBM H9B C9 single 1.059 0.020
MBM H11 C11 single 1.083 0.020
MBM H13 C13 single 1.083 0.020
MBM H14 C14 single 1.083 0.020
MBM H16 C16 single 1.092 0.020
MBM H16A C16 single 1.092 0.020
MBM H17 C17 single 1.092 0.020
MBM H17A C17 single 1.092 0.020
MBM H19 C19 single 1.092 0.020
MBM H19A C19 single 1.092 0.020
MBM H20 C20 single 1.092 0.020
MBM H20A C20 single 1.092 0.020
MBM H21 C21 single 1.092 0.020
MBM H21A C21 single 1.092 0.020
MBM H22 C22 single 1.092 0.020
MBM H22A C22 single 1.092 0.020
MBM H24 C24 single 1.099 0.020
MBM H25 C25 single 1.092 0.020
MBM H25A C25 single 1.092 0.020
MBM H26 C26 single 1.092 0.020
MBM H26A C26 single 1.092 0.020
MBM H27 C27 single 1.092 0.020
MBM H27A C27 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
MBM O3 C23 C24 120.500 3.000
MBM O3 C23 N5 123.000 3.000
MBM C24 C23 N5 116.500 3.000
MBM C23 C24 H24 108.810 3.000
MBM C23 C24 N3 111.600 3.000
MBM C23 C24 C22 109.470 3.000
MBM H24 C24 N3 108.550 3.000
MBM H24 C24 C22 108.340 3.000
MBM N3 C24 C22 110.000 3.000
MBM C24 N3 HN3 118.500 3.000
MBM C24 N3 C3 121.500 3.000
MBM HN3 N3 C3 120.000 3.000
MBM N3 C3 N 120.000 3.000
MBM N3 C3 N2 120.000 3.000
MBM N C3 N2 120.000 3.000
MBM C3 N C10 120.000 3.000
MBM N C10 C13 120.000 3.000
MBM N C10 C11 120.000 3.000
MBM C13 C10 C11 120.000 3.000
MBM C10 C13 H13 120.000 3.000
MBM C10 C13 C14 120.000 3.000
MBM H13 C13 C14 120.000 3.000
MBM C13 C14 H14 120.000 3.000
MBM C13 C14 C15 120.000 3.000
MBM H14 C14 C15 120.000 3.000
MBM C14 C15 C12 120.000 3.000
MBM C14 C15 O1 120.000 3.000
MBM C12 C15 O1 120.000 3.000
MBM C15 C12 C11 120.000 3.000
MBM C15 C12 C8 120.000 3.000
MBM C11 C12 C8 126.000 3.000
MBM C12 C11 H11 120.000 3.000
MBM C12 C11 C10 120.000 3.000
MBM H11 C11 C10 120.000 3.000
MBM C12 C8 H8 108.000 3.000
MBM C12 C8 C7 108.000 3.000
MBM H8 C8 C7 126.000 3.000
MBM C8 C7 C9 108.000 3.000
MBM C8 C7 O1 108.000 3.000
MBM C9 C7 O1 108.000 3.000
MBM C7 C9 H9B 109.470 3.000
MBM C7 C9 H9A 109.470 3.000
MBM C7 C9 H9 109.470 3.000
MBM H9B C9 H9A 109.470 3.000
MBM H9B C9 H9 109.470 3.000
MBM H9A C9 H9 109.470 3.000
MBM C15 O1 C7 120.000 3.000
MBM C3 N2 HN2 120.000 3.000
MBM C3 N2 C4 120.000 3.000
MBM HN2 N2 C4 120.000 3.000
MBM N2 C4 O 123.000 3.000
MBM N2 C4 C6 120.000 3.000
MBM O C4 C6 120.500 3.000
MBM C4 C6 C2 120.000 3.000
MBM C4 C6 C5 120.000 3.000
MBM C2 C6 C5 120.000 3.000
MBM C6 C2 H2 120.000 3.000
MBM C6 C2 C1 120.000 3.000
MBM H2 C2 C1 120.000 3.000
MBM C2 C1 H1 120.000 3.000
MBM C2 C1 C 120.000 3.000
MBM H1 C1 C 120.000 3.000
MBM C6 C5 H5 120.000 3.000
MBM C6 C5 N1 120.000 3.000
MBM H5 C5 N1 120.000 3.000
MBM C5 N1 C 120.000 3.000
MBM N1 C H 120.000 3.000
MBM N1 C C1 120.000 3.000
MBM H C C1 120.000 3.000
MBM C24 C22 H22 109.470 3.000
MBM C24 C22 H22A 109.470 3.000
MBM C24 C22 C26 111.000 3.000
MBM H22 C22 H22A 107.900 3.000
MBM H22 C22 C26 109.470 3.000
MBM H22A C22 C26 109.470 3.000
MBM C22 C26 H26 109.470 3.000
MBM C22 C26 H26A 109.470 3.000
MBM C22 C26 C27 111.000 3.000
MBM H26 C26 H26A 107.900 3.000
MBM H26 C26 C27 109.470 3.000
MBM H26A C26 C27 109.470 3.000
MBM C26 C27 H27 109.470 3.000
MBM C26 C27 H27A 109.470 3.000
MBM C26 C27 C25 111.000 3.000
MBM H27 C27 H27A 107.900 3.000
MBM H27 C27 C25 109.470 3.000
MBM H27A C27 C25 109.470 3.000
MBM C27 C25 H25 109.470 3.000
MBM C27 C25 H25A 109.470 3.000
MBM C27 C25 N5 105.000 3.000
MBM H25 C25 H25A 107.900 3.000
MBM H25 C25 N5 109.470 3.000
MBM H25A C25 N5 109.470 3.000
MBM C25 N5 C17 120.000 3.000
MBM C25 N5 C23 127.000 3.000
MBM C17 N5 C23 127.000 3.000
MBM N5 C17 H17 109.470 3.000
MBM N5 C17 H17A 109.470 3.000
MBM N5 C17 C18 109.500 3.000
MBM H17 C17 H17A 107.900 3.000
MBM H17 C17 C18 109.470 3.000
MBM H17A C17 C18 109.470 3.000
MBM C17 C18 O2 120.500 3.000
MBM C17 C18 N4 116.500 3.000
MBM O2 C18 N4 123.000 3.000
MBM C18 N4 C19 127.000 3.000
MBM C18 N4 C16 127.000 3.000
MBM C19 N4 C16 120.000 3.000
MBM N4 C19 H19 109.470 3.000
MBM N4 C19 H19A 109.470 3.000
MBM N4 C19 C21 105.000 3.000
MBM H19 C19 H19A 107.900 3.000
MBM H19 C19 C21 109.470 3.000
MBM H19A C19 C21 109.470 3.000
MBM C19 C21 H21 109.470 3.000
MBM C19 C21 H21A 109.470 3.000
MBM C19 C21 C20 111.000 3.000
MBM H21 C21 H21A 107.900 3.000
MBM H21 C21 C20 109.470 3.000
MBM H21A C21 C20 109.470 3.000
MBM C21 C20 H20 109.470 3.000
MBM C21 C20 H20A 109.470 3.000
MBM C21 C20 C16 111.000 3.000
MBM H20 C20 H20A 107.900 3.000
MBM H20 C20 C16 109.470 3.000
MBM H20A C20 C16 109.470 3.000
MBM C20 C16 H16A 109.470 3.000
MBM C20 C16 H16 109.470 3.000
MBM C20 C16 N4 105.000 3.000
MBM H16A C16 H16 107.900 3.000
MBM H16A C16 N4 109.470 3.000
MBM H16 C16 N4 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
MBM var_1 O3 C23 C24 C22 -108.709 20.000 3
MBM var_2 C23 C24 N3 C3 -91.632 20.000 3
MBM CONST_1 C24 N3 C3 N2 180.000 0.000 0
MBM CONST_2 N3 C3 N C10 0.000 0.000 0
MBM var_3 C3 N C10 C13 -62.116 20.000 1
MBM CONST_3 N C10 C11 C12 180.000 0.000 0
MBM CONST_4 N C10 C13 C14 180.000 0.000 0
MBM CONST_5 C10 C13 C14 C15 0.000 0.000 0
MBM CONST_6 C13 C14 C15 O1 180.000 0.000 0
MBM CONST_7 C14 C15 C12 C8 180.000 0.000 0
MBM CONST_8 C15 C12 C11 C10 0.000 0.000 0
MBM CONST_9 C15 C12 C8 C7 0.000 0.000 0
MBM CONST_10 C12 C8 C7 C9 180.000 0.000 0
MBM var_4 C8 C7 C9 H9 -179.948 20.000 1
MBM CONST_11 C14 C15 O1 C7 180.000 0.000 0
MBM CONST_12 C15 O1 C7 C8 0.000 0.000 0
MBM CONST_13 N3 C3 N2 C4 0.000 0.000 0
MBM CONST_14 C3 N2 C4 C6 180.000 0.000 0
MBM var_5 N2 C4 C6 C5 -0.043 20.000 1
MBM CONST_15 C4 C6 C2 C1 180.000 0.000 0
MBM CONST_16 C6 C2 C1 C 0.000 0.000 0
MBM CONST_17 C4 C6 C5 N1 180.000 0.000 0
MBM CONST_18 C6 C5 N1 C 0.000 0.000 0
MBM CONST_19 C5 N1 C C1 0.000 0.000 0
MBM CONST_20 N1 C C1 C2 0.000 0.000 0
MBM var_6 C23 C24 C22 C26 -84.980 20.000 3
MBM var_7 C24 C22 C26 C27 66.778 20.000 3
MBM var_8 C22 C26 C27 C25 -66.916 20.000 3
MBM var_9 C26 C27 C25 N5 86.501 20.000 3
MBM var_10 C27 C25 N5 C17 108.046 20.000 1
MBM CONST_21 C25 N5 C23 O3 180.000 0.000 0
MBM var_11 C25 N5 C17 C18 -90.236 20.000 1
MBM var_12 N5 C17 C18 N4 179.963 20.000 3
MBM CONST_22 C17 C18 N4 C19 0.000 0.000 0
MBM var_13 C18 N4 C16 C20 180.000 20.000 1
MBM var_14 C18 N4 C19 C21 150.000 20.000 1
MBM var_15 N4 C19 C21 C20 30.000 20.000 3
MBM var_16 C19 C21 C20 C16 -30.000 20.000 3
MBM var_17 C21 C20 C16 N4 30.000 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
MBM chir_01 C24 N3 C22 C23 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
MBM plan-1 C 0.020
MBM plan-1 C1 0.020
MBM plan-1 N1 0.020
MBM plan-1 H 0.020
MBM plan-1 C2 0.020
MBM plan-1 C5 0.020
MBM plan-1 C6 0.020
MBM plan-1 H1 0.020
MBM plan-1 H2 0.020
MBM plan-1 H5 0.020
MBM plan-1 C4 0.020
MBM plan-2 N 0.020
MBM plan-2 C3 0.020
MBM plan-2 C10 0.020
MBM plan-2 N2 0.020
MBM plan-2 N3 0.020
MBM plan-2 HN2 0.020
MBM plan-2 HN3 0.020
MBM plan-3 N2 0.020
MBM plan-3 C3 0.020
MBM plan-3 C4 0.020
MBM plan-3 HN2 0.020
MBM plan-4 N3 0.020
MBM plan-4 C3 0.020
MBM plan-4 C24 0.020
MBM plan-4 HN3 0.020
MBM plan-5 C4 0.020
MBM plan-5 O 0.020
MBM plan-5 N2 0.020
MBM plan-5 C6 0.020
MBM plan-5 HN2 0.020
MBM plan-6 N4 0.020
MBM plan-6 C16 0.020
MBM plan-6 C18 0.020
MBM plan-6 C19 0.020
MBM plan-7 N5 0.020
MBM plan-7 C17 0.020
MBM plan-7 C23 0.020
MBM plan-7 C25 0.020
MBM plan-8 C7 0.020
MBM plan-8 O1 0.020
MBM plan-8 C8 0.020
MBM plan-8 C9 0.020
MBM plan-8 C12 0.020
MBM plan-8 H8 0.020
MBM plan-8 C11 0.020
MBM plan-8 C15 0.020
MBM plan-8 C14 0.020
MBM plan-8 C10 0.020
MBM plan-8 C13 0.020
MBM plan-8 N 0.020
MBM plan-8 H11 0.020
MBM plan-8 H13 0.020
MBM plan-8 H14 0.020
MBM plan-9 C18 0.020
MBM plan-9 O2 0.020
MBM plan-9 N4 0.020
MBM plan-9 C17 0.020
MBM plan-10 C23 0.020
MBM plan-10 O3 0.020
MBM plan-10 N5 0.020
MBM plan-10 C24 0.020
# ------------------------------------------------------
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