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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
MDL MDL '[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL' non-polymer 69 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDL
#
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
MDL F53 F F 0.000 0.000 0.000 0.000
MDL C50 C CT 0.000 0.113 0.438 1.324
MDL F51 F F 0.000 1.276 -0.093 1.892
MDL F52 F F 0.000 -1.001 0.008 2.054
MDL C47 C CT 0.000 0.184 1.965 1.352
MDL F48 F F 0.000 1.297 2.395 0.622
MDL F49 F F 0.000 0.297 2.403 2.676
MDL C44 C C 0.000 -1.068 2.537 0.740
MDL O46 O O 0.000 -1.788 3.253 1.394
MDL C25 C CH1 0.000 -1.423 2.215 -0.689
MDL H25 H H 0.000 -1.037 1.219 -0.948
MDL C26 C CH2 0.000 -0.800 3.259 -1.616
MDL H261 H H 0.000 0.286 3.249 -1.498
MDL H262 H H 0.000 -1.183 4.249 -1.359
MDL C27 C CR5 0.000 -1.155 2.937 -3.045
MDL C31 C CR56 0.000 -0.387 2.095 -3.965
MDL C37 C CR16 0.000 0.798 1.367 -3.853
MDL H37 H H 0.000 1.349 1.365 -2.921
MDL C36 C CR16 0.000 1.261 0.656 -4.925
MDL H36 H H 0.000 2.183 0.095 -4.839
MDL C35 C CR16 0.000 0.559 0.648 -6.122
MDL H35 H H 0.000 0.939 0.080 -6.963
MDL C34 C CR16 0.000 -0.617 1.356 -6.252
MDL H34 H H 0.000 -1.158 1.344 -7.190
MDL C32 C CR56 0.000 -1.105 2.085 -5.174
MDL N33 N NR15 0.000 -2.219 2.875 -4.992
MDL HN33 H H 0.000 -2.942 3.064 -5.715
MDL C30 C CR15 0.000 -2.232 3.373 -3.718
MDL H30 H H 0.000 -2.997 4.023 -3.312
MDL N23 N NH1 0.000 -2.880 2.230 -0.845
MDL HN3 H H 0.000 -3.352 3.086 -1.098
MDL C21 C C 0.000 -3.590 1.102 -0.652
MDL O24 O O 0.000 -3.024 0.074 -0.348
MDL C18 C CH1 0.000 -5.088 1.118 -0.813
MDL H18 H H 0.000 -5.349 1.430 -1.834
MDL C15 C CH2 0.000 -5.715 2.091 0.207
MDL H151 H H 0.000 -5.972 3.055 -0.237
MDL H152 H H 0.000 -5.078 2.252 1.079
MDL C12 C CH2 0.000 -7.012 1.358 0.639
MDL H121 H H 0.000 -7.839 1.497 -0.060
MDL H122 H H 0.000 -7.341 1.621 1.647
MDL C11 C CH2 0.000 -6.555 -0.122 0.613
MDL H112 H H 0.000 -7.398 -0.802 0.470
MDL H111 H H 0.000 -6.019 -0.395 1.525
MDL N8 N N 0.000 -5.643 -0.216 -0.542
MDL C7 C C 0.000 -5.362 -1.339 -1.231
MDL O9 O O 0.000 -4.595 -1.298 -2.168
MDL C6 C CH1 0.000 -6.003 -2.645 -0.837
MDL H6 H H 0.000 -6.154 -2.665 0.251
MDL N2 N NH1 0.000 -5.129 -3.758 -1.231
MDL HN2 H H 0.000 -5.198 -4.309 -2.075
MDL C1 C CH3 0.000 -4.136 -3.913 -0.161
MDL H13 H H 0.000 -3.459 -4.691 -0.411
MDL H12 H H 0.000 -3.597 -3.008 -0.039
MDL H11 H H 0.000 -4.625 -4.155 0.749
MDL C55 C CH2 0.000 -7.354 -2.784 -1.541
MDL H551 H H 0.000 -7.204 -2.763 -2.623
MDL H552 H H 0.000 -8.003 -1.956 -1.249
MDL C57 C CR6 0.000 -7.995 -4.089 -1.148
MDL C64 C CR16 0.000 -7.756 -5.229 -1.894
MDL H64 H H 0.000 -7.111 -5.182 -2.763
MDL C63 C CR16 0.000 -8.340 -6.428 -1.531
MDL H63 H H 0.000 -8.147 -7.322 -2.110
MDL C62 C CR16 0.000 -9.171 -6.485 -0.426
MDL H62 H H 0.000 -9.631 -7.424 -0.142
MDL C61 C CR16 0.000 -9.413 -5.345 0.315
MDL H61 H H 0.000 -10.064 -5.389 1.179
MDL C60 C CR16 0.000 -8.826 -4.148 -0.046
MDL H60 H H 0.000 -9.016 -3.255 0.536
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
MDL F53 n/a C50 START
MDL C50 F53 C47 .
MDL F51 C50 . .
MDL F52 C50 . .
MDL C47 C50 C44 .
MDL F48 C47 . .
MDL F49 C47 . .
MDL C44 C47 C25 .
MDL O46 C44 . .
MDL C25 C44 N23 .
MDL H25 C25 . .
MDL C26 C25 C27 .
MDL H261 C26 . .
MDL H262 C26 . .
MDL C27 C26 C31 .
MDL C31 C27 C37 .
MDL C37 C31 C36 .
MDL H37 C37 . .
MDL C36 C37 C35 .
MDL H36 C36 . .
MDL C35 C36 C34 .
MDL H35 C35 . .
MDL C34 C35 C32 .
MDL H34 C34 . .
MDL C32 C34 N33 .
MDL N33 C32 C30 .
MDL HN33 N33 . .
MDL C30 N33 H30 .
MDL H30 C30 . .
MDL N23 C25 C21 .
MDL HN3 N23 . .
MDL C21 N23 C18 .
MDL O24 C21 . .
MDL C18 C21 N8 .
MDL H18 C18 . .
MDL C15 C18 C12 .
MDL H151 C15 . .
MDL H152 C15 . .
MDL C12 C15 C11 .
MDL H121 C12 . .
MDL H122 C12 . .
MDL C11 C12 H111 .
MDL H112 C11 . .
MDL H111 C11 . .
MDL N8 C18 C7 .
MDL C7 N8 C6 .
MDL O9 C7 . .
MDL C6 C7 C55 .
MDL H6 C6 . .
MDL N2 C6 C1 .
MDL HN2 N2 . .
MDL C1 N2 H11 .
MDL H13 C1 . .
MDL H12 C1 . .
MDL H11 C1 . .
MDL C55 C6 C57 .
MDL H551 C55 . .
MDL H552 C55 . .
MDL C57 C55 C64 .
MDL C64 C57 C63 .
MDL H64 C64 . .
MDL C63 C64 C62 .
MDL H63 C63 . .
MDL C62 C63 C61 .
MDL H62 C62 . .
MDL C61 C62 C60 .
MDL H61 C61 . .
MDL C60 C61 H60 .
MDL H60 C60 . END
MDL N8 C11 . ADD
MDL C27 C30 . ADD
MDL C31 C32 . ADD
MDL C57 C60 . 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
MDL C1 N2 single 1.450 0.020
MDL H11 C1 single 1.059 0.020
MDL H12 C1 single 1.059 0.020
MDL H13 C1 single 1.059 0.020
MDL N2 C6 single 1.450 0.020
MDL HN2 N2 single 1.010 0.020
MDL C6 C7 single 1.500 0.020
MDL C55 C6 single 1.524 0.020
MDL H6 C6 single 1.099 0.020
MDL C7 N8 single 1.330 0.020
MDL O9 C7 double 1.220 0.020
MDL N8 C11 single 1.455 0.020
MDL N8 C18 single 1.455 0.020
MDL C11 C12 single 1.524 0.020
MDL H111 C11 single 1.092 0.020
MDL H112 C11 single 1.092 0.020
MDL C12 C15 single 1.524 0.020
MDL H121 C12 single 1.092 0.020
MDL H122 C12 single 1.092 0.020
MDL C15 C18 single 1.524 0.020
MDL H151 C15 single 1.092 0.020
MDL H152 C15 single 1.092 0.020
MDL C18 C21 single 1.500 0.020
MDL H18 C18 single 1.099 0.020
MDL C21 N23 single 1.330 0.020
MDL O24 C21 double 1.220 0.020
MDL N23 C25 single 1.450 0.020
MDL HN3 N23 single 1.010 0.020
MDL C26 C25 single 1.524 0.020
MDL C25 C44 single 1.500 0.020
MDL H25 C25 single 1.099 0.020
MDL C27 C26 single 1.510 0.020
MDL H261 C26 single 1.092 0.020
MDL H262 C26 single 1.092 0.020
MDL C27 C30 double 1.387 0.020
MDL C31 C27 single 1.490 0.020
MDL C30 N33 single 1.350 0.020
MDL H30 C30 single 1.083 0.020
MDL C31 C32 double 1.490 0.020
MDL C37 C31 single 1.390 0.020
MDL N33 C32 single 1.340 0.020
MDL C32 C34 single 1.390 0.020
MDL HN33 N33 single 1.040 0.020
MDL C34 C35 double 1.390 0.020
MDL H34 C34 single 1.083 0.020
MDL C35 C36 single 1.390 0.020
MDL H35 C35 single 1.083 0.020
MDL C36 C37 double 1.390 0.020
MDL H36 C36 single 1.083 0.020
MDL H37 C37 single 1.083 0.020
MDL O46 C44 double 1.220 0.020
MDL C44 C47 single 1.507 0.020
MDL F48 C47 single 1.320 0.020
MDL F49 C47 single 1.320 0.020
MDL C47 C50 single 1.524 0.020
MDL F51 C50 single 1.320 0.020
MDL F52 C50 single 1.320 0.020
MDL C50 F53 single 1.320 0.020
MDL C57 C55 single 1.511 0.020
MDL H551 C55 single 1.092 0.020
MDL H552 C55 single 1.092 0.020
MDL C57 C60 double 1.390 0.020
MDL C64 C57 single 1.390 0.020
MDL C60 C61 single 1.390 0.020
MDL H60 C60 single 1.083 0.020
MDL C61 C62 double 1.390 0.020
MDL H61 C61 single 1.083 0.020
MDL C62 C63 single 1.390 0.020
MDL H62 C62 single 1.083 0.020
MDL C63 C64 double 1.390 0.020
MDL H63 C63 single 1.083 0.020
MDL H64 C64 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
MDL F53 C50 F51 109.470 3.000
MDL F53 C50 F52 109.470 3.000
MDL F53 C50 C47 109.470 3.000
MDL F51 C50 F52 109.470 3.000
MDL F51 C50 C47 109.470 3.000
MDL F52 C50 C47 109.470 3.000
MDL C50 C47 F48 109.470 3.000
MDL C50 C47 F49 109.470 3.000
MDL C50 C47 C44 111.000 3.000
MDL F48 C47 F49 109.470 3.000
MDL F48 C47 C44 109.470 3.000
MDL F49 C47 C44 109.470 3.000
MDL C47 C44 O46 120.500 3.000
MDL C47 C44 C25 120.000 3.000
MDL O46 C44 C25 120.500 3.000
MDL C44 C25 H25 108.810 3.000
MDL C44 C25 C26 109.470 3.000
MDL C44 C25 N23 111.600 3.000
MDL H25 C25 C26 108.340 3.000
MDL H25 C25 N23 108.550 3.000
MDL C26 C25 N23 110.000 3.000
MDL C25 C26 H261 109.470 3.000
MDL C25 C26 H262 109.470 3.000
MDL C25 C26 C27 109.470 3.000
MDL H261 C26 H262 107.900 3.000
MDL H261 C26 C27 109.470 3.000
MDL H262 C26 C27 109.470 3.000
MDL C26 C27 C31 126.000 3.000
MDL C26 C27 C30 126.000 3.000
MDL C31 C27 C30 108.000 3.000
MDL C27 C31 C37 126.000 3.000
MDL C27 C31 C32 108.000 3.000
MDL C37 C31 C32 120.000 3.000
MDL C31 C37 H37 120.000 3.000
MDL C31 C37 C36 120.000 3.000
MDL H37 C37 C36 120.000 3.000
MDL C37 C36 H36 120.000 3.000
MDL C37 C36 C35 120.000 3.000
MDL H36 C36 C35 120.000 3.000
MDL C36 C35 H35 120.000 3.000
MDL C36 C35 C34 120.000 3.000
MDL H35 C35 C34 120.000 3.000
MDL C35 C34 H34 120.000 3.000
MDL C35 C34 C32 120.000 3.000
MDL H34 C34 C32 120.000 3.000
MDL C34 C32 N33 132.000 3.000
MDL C34 C32 C31 120.000 3.000
MDL N33 C32 C31 108.000 3.000
MDL C32 N33 HN33 126.000 3.000
MDL C32 N33 C30 108.000 3.000
MDL HN33 N33 C30 126.000 3.000
MDL N33 C30 H30 126.000 3.000
MDL N33 C30 C27 108.000 3.000
MDL H30 C30 C27 126.000 3.000
MDL C25 N23 HN3 118.500 3.000
MDL C25 N23 C21 121.500 3.000
MDL HN3 N23 C21 120.000 3.000
MDL N23 C21 O24 123.000 3.000
MDL N23 C21 C18 116.500 3.000
MDL O24 C21 C18 120.500 3.000
MDL C21 C18 H18 108.810 3.000
MDL C21 C18 C15 109.470 3.000
MDL C21 C18 N8 111.600 3.000
MDL H18 C18 C15 108.340 3.000
MDL H18 C18 N8 109.470 3.000
MDL C15 C18 N8 105.000 3.000
MDL C18 C15 H151 109.470 3.000
MDL C18 C15 H152 109.470 3.000
MDL C18 C15 C12 111.000 3.000
MDL H151 C15 H152 107.900 3.000
MDL H151 C15 C12 109.470 3.000
MDL H152 C15 C12 109.470 3.000
MDL C15 C12 H121 109.470 3.000
MDL C15 C12 H122 109.470 3.000
MDL C15 C12 C11 111.000 3.000
MDL H121 C12 H122 107.900 3.000
MDL H121 C12 C11 109.470 3.000
MDL H122 C12 C11 109.470 3.000
MDL C12 C11 H112 109.470 3.000
MDL C12 C11 H111 109.470 3.000
MDL C12 C11 N8 105.000 3.000
MDL H112 C11 H111 107.900 3.000
MDL H112 C11 N8 109.470 3.000
MDL H111 C11 N8 109.470 3.000
MDL C18 N8 C7 121.000 3.000
MDL C18 N8 C11 112.000 3.000
MDL C7 N8 C11 127.000 3.000
MDL N8 C7 O9 123.000 3.000
MDL N8 C7 C6 116.500 3.000
MDL O9 C7 C6 120.500 3.000
MDL C7 C6 H6 108.810 3.000
MDL C7 C6 N2 111.600 3.000
MDL C7 C6 C55 109.470 3.000
MDL H6 C6 N2 108.550 3.000
MDL H6 C6 C55 108.340 3.000
MDL N2 C6 C55 110.000 3.000
MDL C6 N2 HN2 118.500 3.000
MDL C6 N2 C1 120.000 3.000
MDL HN2 N2 C1 118.500 3.000
MDL N2 C1 H13 109.470 3.000
MDL N2 C1 H12 109.470 3.000
MDL N2 C1 H11 109.470 3.000
MDL H13 C1 H12 109.470 3.000
MDL H13 C1 H11 109.470 3.000
MDL H12 C1 H11 109.470 3.000
MDL C6 C55 H551 109.470 3.000
MDL C6 C55 H552 109.470 3.000
MDL C6 C55 C57 109.470 3.000
MDL H551 C55 H552 107.900 3.000
MDL H551 C55 C57 109.470 3.000
MDL H552 C55 C57 109.470 3.000
MDL C55 C57 C64 120.000 3.000
MDL C55 C57 C60 120.000 3.000
MDL C64 C57 C60 120.000 3.000
MDL C57 C64 H64 120.000 3.000
MDL C57 C64 C63 120.000 3.000
MDL H64 C64 C63 120.000 3.000
MDL C64 C63 H63 120.000 3.000
MDL C64 C63 C62 120.000 3.000
MDL H63 C63 C62 120.000 3.000
MDL C63 C62 H62 120.000 3.000
MDL C63 C62 C61 120.000 3.000
MDL H62 C62 C61 120.000 3.000
MDL C62 C61 H61 120.000 3.000
MDL C62 C61 C60 120.000 3.000
MDL H61 C61 C60 120.000 3.000
MDL C61 C60 H60 120.000 3.000
MDL C61 C60 C57 120.000 3.000
MDL H60 C60 C57 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
MDL var_1 F53 C50 C47 C44 59.976 20.000 1
MDL var_2 C50 C47 C44 C25 -59.990 20.000 1
MDL var_3 C47 C44 C25 N23 149.945 20.000 3
MDL var_4 C44 C25 C26 C27 179.962 20.000 3
MDL var_5 C25 C26 C27 C31 -90.280 20.000 2
MDL CONST_1 C26 C27 C30 N33 180.000 0.000 0
MDL CONST_2 C26 C27 C31 C37 0.000 0.000 0
MDL CONST_3 C27 C31 C32 C34 180.000 0.000 0
MDL CONST_4 C27 C31 C37 C36 180.000 0.000 0
MDL CONST_5 C31 C37 C36 C35 0.000 0.000 0
MDL CONST_6 C37 C36 C35 C34 0.000 0.000 0
MDL CONST_7 C36 C35 C34 C32 0.000 0.000 0
MDL CONST_8 C35 C34 C32 N33 180.000 0.000 0
MDL CONST_9 C34 C32 N33 C30 180.000 0.000 0
MDL CONST_10 C32 N33 C30 C27 0.000 0.000 0
MDL var_6 C44 C25 N23 C21 -89.965 20.000 3
MDL CONST_11 C25 N23 C21 C18 180.000 0.000 0
MDL var_7 N23 C21 C18 N8 -179.505 20.000 3
MDL var_8 C21 C18 C15 C12 -150.000 20.000 3
MDL var_9 C18 C15 C12 C11 30.000 20.000 3
MDL var_10 C15 C12 C11 N8 -30.000 20.000 3
MDL var_11 C21 C18 N8 C7 -60.000 20.000 3
MDL var_12 C18 N8 C11 C12 30.000 20.000 1
MDL CONST_12 C18 N8 C7 C6 180.000 0.000 0
MDL var_13 N8 C7 C6 C55 87.177 20.000 3
MDL var_14 C7 C6 N2 C1 83.540 20.000 3
MDL var_15 C6 N2 C1 H11 61.601 20.000 1
MDL var_16 C7 C6 C55 C57 179.995 20.000 3
MDL var_17 C6 C55 C57 C64 -90.280 20.000 2
MDL CONST_13 C55 C57 C60 C61 180.000 0.000 0
MDL CONST_14 C55 C57 C64 C63 180.000 0.000 0
MDL CONST_15 C57 C64 C63 C62 0.000 0.000 0
MDL CONST_16 C64 C63 C62 C61 0.000 0.000 0
MDL CONST_17 C63 C62 C61 C60 0.000 0.000 0
MDL CONST_18 C62 C61 C60 C57 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
MDL chir_01 C6 N2 C7 C55 negativ
MDL chir_02 C18 N8 C15 C21 negativ
MDL chir_03 C25 N23 C26 C44 negativ
MDL chir_04 C47 C44 F48 F49 negativ
MDL chir_05 C50 C47 F51 F52 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
MDL plan-1 N2 0.020
MDL plan-1 C1 0.020
MDL plan-1 C6 0.020
MDL plan-1 HN2 0.020
MDL plan-2 C7 0.020
MDL plan-2 C6 0.020
MDL plan-2 N8 0.020
MDL plan-2 O9 0.020
MDL plan-3 N8 0.020
MDL plan-3 C7 0.020
MDL plan-3 C11 0.020
MDL plan-3 C18 0.020
MDL plan-4 C21 0.020
MDL plan-4 C18 0.020
MDL plan-4 N23 0.020
MDL plan-4 O24 0.020
MDL plan-4 HN3 0.020
MDL plan-5 N23 0.020
MDL plan-5 C21 0.020
MDL plan-5 C25 0.020
MDL plan-5 HN3 0.020
MDL plan-6 C27 0.020
MDL plan-6 C26 0.020
MDL plan-6 C30 0.020
MDL plan-6 C31 0.020
MDL plan-6 N33 0.020
MDL plan-6 H30 0.020
MDL plan-6 C32 0.020
MDL plan-6 C37 0.020
MDL plan-6 C34 0.020
MDL plan-6 C35 0.020
MDL plan-6 C36 0.020
MDL plan-6 HN33 0.020
MDL plan-6 H34 0.020
MDL plan-6 H35 0.020
MDL plan-6 H36 0.020
MDL plan-6 H37 0.020
MDL plan-7 C44 0.020
MDL plan-7 C25 0.020
MDL plan-7 O46 0.020
MDL plan-7 C47 0.020
MDL plan-8 C57 0.020
MDL plan-8 C55 0.020
MDL plan-8 C60 0.020
MDL plan-8 C64 0.020
MDL plan-8 C61 0.020
MDL plan-8 C62 0.020
MDL plan-8 C63 0.020
MDL plan-8 H60 0.020
MDL plan-8 H61 0.020
MDL plan-8 H62 0.020
MDL plan-8 H63 0.020
MDL plan-8 H64 0.020
# ------------------------------------------------------
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