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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
MPY MPY '(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-' non-polymer 68 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPY
#
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
MPY O26 O O 0.000 0.000 0.000 0.000
MPY C25 C C 0.000 0.057 0.048 1.213
MPY N30 N NH1 0.000 1.253 0.127 1.829
MPY H30 H H 0.000 1.300 0.166 2.837
MPY C27 C CR6 0.000 2.429 0.155 1.073
MPY C29 C CR6 0.000 3.289 1.241 1.164
MPY C34 C CH2 0.000 2.954 2.395 2.071
MPY H341 H H 0.000 3.877 2.856 2.429
MPY H342 H H 0.000 2.376 2.030 2.924
MPY C37 C CH3 0.000 2.131 3.429 1.300
MPY H373 H H 0.000 2.690 3.784 0.472
MPY H372 H H 0.000 1.234 2.983 0.952
MPY H371 H H 0.000 1.893 4.243 1.937
MPY C33 C CR16 0.000 4.450 1.265 0.415
MPY H33 H H 0.000 5.120 2.113 0.481
MPY C35 C CR16 0.000 4.758 0.207 -0.420
MPY H35 H H 0.000 5.669 0.228 -1.006
MPY C31 C CR16 0.000 3.906 -0.879 -0.508
MPY H31 H H 0.000 4.150 -1.706 -1.163
MPY C28 C CR6 0.000 2.745 -0.909 0.238
MPY C32 C CH2 0.000 1.816 -2.093 0.141
MPY H321 H H 0.000 1.887 -2.530 -0.857
MPY H322 H H 0.000 0.790 -1.766 0.322
MPY C36 C CH3 0.000 2.212 -3.138 1.186
MPY H363 H H 0.000 3.208 -3.457 1.013
MPY H362 H H 0.000 2.143 -2.715 2.157
MPY H361 H H 0.000 1.561 -3.972 1.121
MPY N1 N NR5 0.000 -1.077 0.022 1.941
MPY C16 C CR15 0.000 -1.129 0.069 3.305
MPY H16 H H 0.000 -0.277 0.132 3.970
MPY C13 C CR55 0.000 -2.450 0.022 3.692
MPY N2 N NRD5 0.000 -3.348 0.016 4.688
MPY C15 C CR15 0.000 -2.340 -0.052 1.420
MPY H15 H H 0.000 -2.585 -0.096 0.366
MPY C14 C CR55 0.000 -3.234 -0.062 2.437
MPY C3 C CR5 0.000 -4.625 -0.110 2.908
MPY N4 N NRD5 0.000 -4.556 -0.056 4.266
MPY N5 N N 0.000 -5.720 -0.190 2.164
MPY C6 C C 0.000 -6.927 -0.225 2.749
MPY O8 O O 0.000 -7.018 -0.184 3.963
MPY C7 C CR6 0.000 -8.147 -0.313 1.920
MPY C12 C CR16 0.000 -8.046 -0.355 0.527
MPY H12 H H 0.000 -7.073 -0.318 0.052
MPY C11 C CR16 0.000 -9.184 -0.442 -0.242
MPY H11 H H 0.000 -9.106 -0.482 -1.321
MPY C24 C CR6 0.000 -10.436 -0.479 0.366
MPY C10 C CR16 0.000 -10.541 -0.432 1.754
MPY H10 H H 0.000 -11.516 -0.461 2.224
MPY C9 C CR16 0.000 -9.405 -0.350 2.528
MPY H9 H H 0.000 -9.487 -0.314 3.607
MPY N17 N NT 0.000 -11.585 -0.562 -0.413
MPY C22 C CH2 0.000 -12.315 0.696 -0.225
MPY H221 H H 0.000 -11.656 1.535 -0.459
MPY H222 H H 0.000 -12.643 0.772 0.814
MPY C21 C CH2 0.000 -13.533 0.728 -1.150
MPY H211 H H 0.000 -14.102 1.642 -0.967
MPY H212 H H 0.000 -14.164 -0.139 -0.946
MPY N20 N NT 0.000 -13.091 0.696 -2.550
MPY C23 C CH3 0.000 -14.304 0.608 -3.373
MPY H233 H H 0.000 -14.032 0.478 -4.388
MPY H232 H H 0.000 -14.887 -0.217 -3.055
MPY H231 H H 0.000 -14.866 1.499 -3.269
MPY C19 C CH2 0.000 -12.360 -0.562 -2.737
MPY H191 H H 0.000 -12.032 -0.639 -3.776
MPY H192 H H 0.000 -13.018 -1.401 -2.502
MPY C18 C CH2 0.000 -11.142 -0.593 -1.813
MPY H182 H H 0.000 -10.512 0.275 -2.016
MPY H181 H H 0.000 -10.572 -1.506 -1.995
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
MPY O26 n/a C25 START
MPY C25 O26 N1 .
MPY N30 C25 C27 .
MPY H30 N30 . .
MPY C27 N30 C29 .
MPY C29 C27 C33 .
MPY C34 C29 C37 .
MPY H341 C34 . .
MPY H342 C34 . .
MPY C37 C34 H371 .
MPY H373 C37 . .
MPY H372 C37 . .
MPY H371 C37 . .
MPY C33 C29 C35 .
MPY H33 C33 . .
MPY C35 C33 C31 .
MPY H35 C35 . .
MPY C31 C35 C28 .
MPY H31 C31 . .
MPY C28 C31 C32 .
MPY C32 C28 C36 .
MPY H321 C32 . .
MPY H322 C32 . .
MPY C36 C32 H361 .
MPY H363 C36 . .
MPY H362 C36 . .
MPY H361 C36 . .
MPY N1 C25 C15 .
MPY C16 N1 C13 .
MPY H16 C16 . .
MPY C13 C16 N2 .
MPY N2 C13 . .
MPY C15 N1 C14 .
MPY H15 C15 . .
MPY C14 C15 C3 .
MPY C3 C14 N5 .
MPY N4 C3 . .
MPY N5 C3 C6 .
MPY C6 N5 C7 .
MPY O8 C6 . .
MPY C7 C6 C12 .
MPY C12 C7 C11 .
MPY H12 C12 . .
MPY C11 C12 C24 .
MPY H11 C11 . .
MPY C24 C11 N17 .
MPY C10 C24 C9 .
MPY H10 C10 . .
MPY C9 C10 H9 .
MPY H9 C9 . .
MPY N17 C24 C22 .
MPY C22 N17 C21 .
MPY H221 C22 . .
MPY H222 C22 . .
MPY C21 C22 N20 .
MPY H211 C21 . .
MPY H212 C21 . .
MPY N20 C21 C19 .
MPY C23 N20 H231 .
MPY H233 C23 . .
MPY H232 C23 . .
MPY H231 C23 . .
MPY C19 N20 C18 .
MPY H191 C19 . .
MPY H192 C19 . .
MPY C18 C19 H181 .
MPY H182 C18 . .
MPY H181 C18 . END
MPY N2 N4 . ADD
MPY C7 C9 . ADD
MPY C13 C14 . ADD
MPY N17 C18 . ADD
MPY C27 C28 . 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
MPY C15 N1 single 1.337 0.020
MPY C16 N1 single 1.337 0.020
MPY N1 C25 single 1.365 0.020
MPY N2 N4 double 1.404 0.020
MPY N2 C13 single 1.397 0.020
MPY N4 C3 single 1.350 0.020
MPY N5 C3 double 1.365 0.020
MPY C3 C14 single 1.490 0.020
MPY C6 N5 single 1.330 0.020
MPY C7 C6 single 1.500 0.020
MPY O8 C6 double 1.220 0.020
MPY C7 C9 double 1.390 0.020
MPY C12 C7 single 1.390 0.020
MPY C9 C10 single 1.390 0.020
MPY H9 C9 single 1.083 0.020
MPY C10 C24 double 1.390 0.020
MPY H10 C10 single 1.083 0.020
MPY C11 C12 double 1.390 0.020
MPY C24 C11 single 1.390 0.020
MPY H11 C11 single 1.083 0.020
MPY H12 C12 single 1.083 0.020
MPY C13 C14 single 1.390 0.020
MPY C13 C16 double 1.390 0.020
MPY C14 C15 double 1.390 0.020
MPY H15 C15 single 1.083 0.020
MPY H16 C16 single 1.083 0.020
MPY N17 C18 single 1.469 0.020
MPY C22 N17 single 1.469 0.020
MPY N17 C24 single 1.405 0.020
MPY C18 C19 single 1.524 0.020
MPY H181 C18 single 1.092 0.020
MPY H182 C18 single 1.092 0.020
MPY C19 N20 single 1.469 0.020
MPY H191 C19 single 1.092 0.020
MPY H192 C19 single 1.092 0.020
MPY N20 C21 single 1.469 0.020
MPY C23 N20 single 1.469 0.020
MPY C21 C22 single 1.524 0.020
MPY H211 C21 single 1.092 0.020
MPY H212 C21 single 1.092 0.020
MPY H221 C22 single 1.092 0.020
MPY H222 C22 single 1.092 0.020
MPY H231 C23 single 1.059 0.020
MPY H232 C23 single 1.059 0.020
MPY H233 C23 single 1.059 0.020
MPY C25 O26 double 1.220 0.020
MPY N30 C25 single 1.330 0.020
MPY C27 C28 double 1.487 0.020
MPY C29 C27 single 1.487 0.020
MPY C27 N30 single 1.350 0.020
MPY C28 C31 single 1.390 0.020
MPY C32 C28 single 1.511 0.020
MPY C33 C29 double 1.390 0.020
MPY C34 C29 single 1.511 0.020
MPY H30 N30 single 1.010 0.020
MPY C31 C35 double 1.390 0.020
MPY H31 C31 single 1.083 0.020
MPY C36 C32 single 1.513 0.020
MPY H321 C32 single 1.092 0.020
MPY H322 C32 single 1.092 0.020
MPY C35 C33 single 1.390 0.020
MPY H33 C33 single 1.083 0.020
MPY C37 C34 single 1.513 0.020
MPY H341 C34 single 1.092 0.020
MPY H342 C34 single 1.092 0.020
MPY H35 C35 single 1.083 0.020
MPY H361 C36 single 1.059 0.020
MPY H362 C36 single 1.059 0.020
MPY H363 C36 single 1.059 0.020
MPY H371 C37 single 1.059 0.020
MPY H372 C37 single 1.059 0.020
MPY H373 C37 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
MPY O26 C25 N30 123.000 3.000
MPY O26 C25 N1 120.000 3.000
MPY N30 C25 N1 120.000 3.000
MPY C25 N30 H30 120.000 3.000
MPY C25 N30 C27 120.000 3.000
MPY H30 N30 C27 120.000 3.000
MPY N30 C27 C29 120.000 3.000
MPY N30 C27 C28 120.000 3.000
MPY C29 C27 C28 120.000 3.000
MPY C27 C29 C34 120.000 3.000
MPY C27 C29 C33 120.000 3.000
MPY C34 C29 C33 120.000 3.000
MPY C29 C34 H341 109.470 3.000
MPY C29 C34 H342 109.470 3.000
MPY C29 C34 C37 109.500 3.000
MPY H341 C34 H342 107.900 3.000
MPY H341 C34 C37 109.470 3.000
MPY H342 C34 C37 109.470 3.000
MPY C34 C37 H373 109.470 3.000
MPY C34 C37 H372 109.470 3.000
MPY C34 C37 H371 109.470 3.000
MPY H373 C37 H372 109.470 3.000
MPY H373 C37 H371 109.470 3.000
MPY H372 C37 H371 109.470 3.000
MPY C29 C33 H33 120.000 3.000
MPY C29 C33 C35 120.000 3.000
MPY H33 C33 C35 120.000 3.000
MPY C33 C35 H35 120.000 3.000
MPY C33 C35 C31 120.000 3.000
MPY H35 C35 C31 120.000 3.000
MPY C35 C31 H31 120.000 3.000
MPY C35 C31 C28 120.000 3.000
MPY H31 C31 C28 120.000 3.000
MPY C31 C28 C32 120.000 3.000
MPY C31 C28 C27 120.000 3.000
MPY C32 C28 C27 120.000 3.000
MPY C28 C32 H321 109.470 3.000
MPY C28 C32 H322 109.470 3.000
MPY C28 C32 C36 109.500 3.000
MPY H321 C32 H322 107.900 3.000
MPY H321 C32 C36 109.470 3.000
MPY H322 C32 C36 109.470 3.000
MPY C32 C36 H363 109.470 3.000
MPY C32 C36 H362 109.470 3.000
MPY C32 C36 H361 109.470 3.000
MPY H363 C36 H362 109.470 3.000
MPY H363 C36 H361 109.470 3.000
MPY H362 C36 H361 109.470 3.000
MPY C25 N1 C16 108.000 3.000
MPY C25 N1 C15 108.000 3.000
MPY C16 N1 C15 108.000 3.000
MPY N1 C16 H16 126.000 3.000
MPY N1 C16 C13 108.000 3.000
MPY H16 C16 C13 108.000 3.000
MPY C16 C13 N2 108.000 3.000
MPY C16 C13 C14 108.000 3.000
MPY N2 C13 C14 108.000 3.000
MPY C13 N2 N4 108.000 3.000
MPY N1 C15 H15 126.000 3.000
MPY N1 C15 C14 108.000 3.000
MPY H15 C15 C14 108.000 3.000
MPY C15 C14 C3 108.000 3.000
MPY C15 C14 C13 108.000 3.000
MPY C3 C14 C13 108.000 3.000
MPY C14 C3 N4 108.000 3.000
MPY C14 C3 N5 108.000 3.000
MPY N4 C3 N5 108.000 3.000
MPY C3 N4 N2 108.000 3.000
MPY C3 N5 C6 120.000 3.000
MPY N5 C6 O8 123.000 3.000
MPY N5 C6 C7 120.000 3.000
MPY O8 C6 C7 120.500 3.000
MPY C6 C7 C12 120.000 3.000
MPY C6 C7 C9 120.000 3.000
MPY C12 C7 C9 120.000 3.000
MPY C7 C12 H12 120.000 3.000
MPY C7 C12 C11 120.000 3.000
MPY H12 C12 C11 120.000 3.000
MPY C12 C11 H11 120.000 3.000
MPY C12 C11 C24 120.000 3.000
MPY H11 C11 C24 120.000 3.000
MPY C11 C24 C10 120.000 3.000
MPY C11 C24 N17 120.000 3.000
MPY C10 C24 N17 120.000 3.000
MPY C24 C10 H10 120.000 3.000
MPY C24 C10 C9 120.000 3.000
MPY H10 C10 C9 120.000 3.000
MPY C10 C9 H9 120.000 3.000
MPY C10 C9 C7 120.000 3.000
MPY H9 C9 C7 120.000 3.000
MPY C24 N17 C22 109.500 3.000
MPY C24 N17 C18 109.500 3.000
MPY C22 N17 C18 109.470 3.000
MPY N17 C22 H221 109.470 3.000
MPY N17 C22 H222 109.470 3.000
MPY N17 C22 C21 109.470 3.000
MPY H221 C22 H222 107.900 3.000
MPY H221 C22 C21 109.470 3.000
MPY H222 C22 C21 109.470 3.000
MPY C22 C21 H211 109.470 3.000
MPY C22 C21 H212 109.470 3.000
MPY C22 C21 N20 109.470 3.000
MPY H211 C21 H212 107.900 3.000
MPY H211 C21 N20 109.470 3.000
MPY H212 C21 N20 109.470 3.000
MPY C21 N20 C23 109.470 3.000
MPY C21 N20 C19 109.470 3.000
MPY C23 N20 C19 109.470 3.000
MPY N20 C23 H233 109.470 3.000
MPY N20 C23 H232 109.470 3.000
MPY N20 C23 H231 109.470 3.000
MPY H233 C23 H232 109.470 3.000
MPY H233 C23 H231 109.470 3.000
MPY H232 C23 H231 109.470 3.000
MPY N20 C19 H191 109.470 3.000
MPY N20 C19 H192 109.470 3.000
MPY N20 C19 C18 109.470 3.000
MPY H191 C19 H192 107.900 3.000
MPY H191 C19 C18 109.470 3.000
MPY H192 C19 C18 109.470 3.000
MPY C19 C18 H182 109.470 3.000
MPY C19 C18 H181 109.470 3.000
MPY C19 C18 N17 109.470 3.000
MPY H182 C18 H181 107.900 3.000
MPY H182 C18 N17 109.470 3.000
MPY H181 C18 N17 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
MPY CONST_1 O26 C25 N30 C27 0.000 0.000 0
MPY var_1 C25 N30 C27 C29 119.964 20.000 1
MPY CONST_2 N30 C27 C28 C31 180.000 0.000 0
MPY CONST_3 N30 C27 C29 C33 180.000 0.000 0
MPY var_2 C27 C29 C34 C37 -89.712 20.000 2
MPY var_3 C29 C34 C37 H371 179.996 20.000 3
MPY CONST_4 C27 C29 C33 C35 0.000 0.000 0
MPY CONST_5 C29 C33 C35 C31 0.000 0.000 0
MPY CONST_6 C33 C35 C31 C28 0.000 0.000 0
MPY CONST_7 C35 C31 C28 C32 180.000 0.000 0
MPY var_4 C31 C28 C32 C36 90.004 20.000 2
MPY var_5 C28 C32 C36 H361 -179.998 20.000 3
MPY var_6 O26 C25 N1 C15 -0.243 20.000 1
MPY CONST_8 C25 N1 C16 C13 180.000 0.000 0
MPY CONST_9 N1 C16 C13 N2 180.000 0.000 0
MPY CONST_10 C16 C13 C14 C15 0.000 0.000 0
MPY CONST_11 C16 C13 N2 N4 180.000 0.000 0
MPY CONST_12 C13 N2 N4 C3 0.000 0.000 0
MPY CONST_13 C25 N1 C15 C14 180.000 0.000 0
MPY CONST_14 N1 C15 C14 C3 180.000 0.000 0
MPY CONST_15 C15 C14 C3 N5 0.000 0.000 0
MPY CONST_16 C14 C3 N4 N2 0.000 0.000 0
MPY CONST_17 C14 C3 N5 C6 179.974 0.000 0
MPY CONST_18 C3 N5 C6 C7 180.000 0.000 0
MPY var_7 N5 C6 C7 C12 -0.254 20.000 1
MPY CONST_19 C6 C7 C9 C10 180.000 0.000 0
MPY CONST_20 C6 C7 C12 C11 180.000 0.000 0
MPY CONST_21 C7 C12 C11 C24 0.000 0.000 0
MPY CONST_22 C12 C11 C24 N17 180.000 0.000 0
MPY CONST_23 C11 C24 C10 C9 0.000 0.000 0
MPY CONST_24 C24 C10 C9 C7 0.000 0.000 0
MPY var_8 C11 C24 N17 C22 -113.986 20.000 1
MPY var_9 C24 N17 C18 C19 180.000 20.000 1
MPY var_10 C24 N17 C22 C21 180.000 20.000 1
MPY var_11 N17 C22 C21 N20 -60.000 20.000 3
MPY var_12 C22 C21 N20 C19 60.000 20.000 1
MPY var_13 C21 N20 C23 H231 65.989 20.000 1
MPY var_14 C21 N20 C19 C18 -60.000 20.000 1
MPY var_15 N20 C19 C18 N17 60.000 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
MPY chir_01 N17 C18 C22 C24 positiv
MPY chir_02 N20 C19 C21 C23 positiv
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
MPY plan-1 N1 0.020
MPY plan-1 C15 0.020
MPY plan-1 C16 0.020
MPY plan-1 C25 0.020
MPY plan-1 C14 0.020
MPY plan-1 H15 0.020
MPY plan-1 C13 0.020
MPY plan-1 H16 0.020
MPY plan-1 N2 0.020
MPY plan-1 C3 0.020
MPY plan-1 N4 0.020
MPY plan-1 N5 0.020
MPY plan-1 C6 0.020
MPY plan-2 C6 0.020
MPY plan-2 N5 0.020
MPY plan-2 C7 0.020
MPY plan-2 O8 0.020
MPY plan-3 C7 0.020
MPY plan-3 C6 0.020
MPY plan-3 C9 0.020
MPY plan-3 C12 0.020
MPY plan-3 C10 0.020
MPY plan-3 C11 0.020
MPY plan-3 C24 0.020
MPY plan-3 H9 0.020
MPY plan-3 H10 0.020
MPY plan-3 H11 0.020
MPY plan-3 H12 0.020
MPY plan-3 N17 0.020
MPY plan-4 C25 0.020
MPY plan-4 N1 0.020
MPY plan-4 O26 0.020
MPY plan-4 N30 0.020
MPY plan-4 H30 0.020
MPY plan-5 C27 0.020
MPY plan-5 C28 0.020
MPY plan-5 C29 0.020
MPY plan-5 N30 0.020
MPY plan-5 C31 0.020
MPY plan-5 C33 0.020
MPY plan-5 C35 0.020
MPY plan-5 C32 0.020
MPY plan-5 C34 0.020
MPY plan-5 H31 0.020
MPY plan-5 H33 0.020
MPY plan-5 H35 0.020
MPY plan-5 H30 0.020
MPY plan-6 N30 0.020
MPY plan-6 C25 0.020
MPY plan-6 C27 0.020
MPY plan-6 H30 0.020
# ------------------------------------------------------
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