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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
R69 R69 'N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROX' non-polymer 68 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R69
#
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
R69 O62 O O 0.000 0.000 0.000 0.000
R69 C61 C C 0.000 -1.141 0.087 -0.410
R69 C71 C CR6 0.000 -1.474 1.063 -1.462
R69 C76 C CR16 0.000 -1.580 2.422 -1.150
R69 H76 H H 0.000 -1.414 2.761 -0.135
R69 C75 C CR6 0.000 -1.900 3.333 -2.142
R69 N95 N N 0.000 -2.013 4.693 -1.832
R69 C99 C CH3 0.000 -1.801 5.150 -0.455
R69 H993 H H 0.000 -2.503 4.683 0.187
R69 H992 H H 0.000 -0.819 4.898 -0.145
R69 H991 H H 0.000 -1.925 6.201 -0.407
R69 C98 C CH3 0.000 -2.344 5.659 -2.882
R69 H983 H H 0.000 -1.601 5.632 -3.637
R69 H982 H H 0.000 -3.285 5.415 -3.305
R69 H981 H H 0.000 -2.388 6.633 -2.467
R69 C74 C CR16 0.000 -2.102 2.901 -3.449
R69 H74 H H 0.000 -2.348 3.619 -4.222
R69 C73 C CR16 0.000 -1.992 1.561 -3.766
R69 H73 H H 0.000 -2.150 1.232 -4.786
R69 C72 C CR6 0.000 -1.679 0.636 -2.783
R69 O92 O OH1 0.000 -1.572 -0.680 -3.095
R69 H92 H H 0.000 -0.659 -0.877 -3.344
R69 C54 C CR6 0.000 -2.196 -0.789 0.147
R69 C53 C CR16 0.000 -1.862 -1.792 1.059
R69 H53 H H 0.000 -0.831 -1.928 1.360
R69 C52 C CR16 0.000 -2.844 -2.608 1.577
R69 H52 H H 0.000 -2.585 -3.385 2.285
R69 C55 C CR16 0.000 -3.527 -0.611 -0.237
R69 H55 H H 0.000 -3.788 0.172 -0.939
R69 C56 C CR16 0.000 -4.507 -1.430 0.277
R69 H56 H H 0.000 -5.538 -1.297 -0.028
R69 C51 C CR6 0.000 -4.173 -2.432 1.190
R69 C42 C C 0.000 -5.228 -3.308 1.747
R69 O43 O O 0.000 -4.938 -4.180 2.541
R69 N41 N NH1 0.000 -6.512 -3.139 1.372
R69 H41 H H 0.000 -6.754 -2.415 0.711
R69 C37 C CH1 0.000 -7.557 -4.006 1.923
R69 H37 H H 0.000 -7.316 -4.255 2.966
R69 C36 C CH2 0.000 -7.648 -5.311 1.082
R69 H361 H H 0.000 -6.644 -5.712 0.928
R69 H362 H H 0.000 -8.101 -5.086 0.114
R69 C35 C CH2 0.000 -8.462 -6.295 1.784
R69 H351 H H 0.000 -7.975 -6.494 2.741
R69 H352 H H 0.000 -8.462 -7.205 1.180
R69 C34 C CH2 0.000 -9.906 -5.842 2.028
R69 H341 H H 0.000 -10.574 -6.704 2.098
R69 H342 H H 0.000 -10.246 -5.184 1.226
R69 N33 N NH1 0.000 -9.915 -5.122 3.280
R69 H33 H H 0.000 -9.953 -5.539 4.199
R69 C32 C CH2 0.000 -9.860 -3.675 2.993
R69 H322 H H 0.000 -9.562 -3.176 3.918
R69 H321 H H 0.000 -10.870 -3.363 2.721
R69 C31 C CH1 0.000 -8.884 -3.296 1.867
R69 H31 H H 0.000 -9.360 -3.526 0.904
R69 N23 N NH1 0.000 -8.641 -1.853 1.929
R69 H23 H H 0.000 -7.838 -1.496 2.427
R69 C21 C C 0.000 -9.490 -1.000 1.320
R69 O22 O O 0.000 -10.455 -1.429 0.721
R69 C14 C CR6 0.000 -9.244 0.459 1.383
R69 C15 C CR16 0.000 -8.142 0.974 2.073
R69 H15 H H 0.000 -7.451 0.311 2.579
R69 C16 C CR16 0.000 -7.948 2.342 2.101
R69 H16 H H 0.000 -7.092 2.749 2.624
R69 N11 N NRD6 0.000 -8.791 3.157 1.499
R69 C12 C CR16 0.000 -9.845 2.714 0.843
R69 H12 H H 0.000 -10.512 3.421 0.363
R69 C13 C CR16 0.000 -10.112 1.361 0.759
R69 H13 H H 0.000 -10.980 1.005 0.218
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
R69 O62 n/a C61 START
R69 C61 O62 C54 .
R69 C71 C61 C76 .
R69 C76 C71 C75 .
R69 H76 C76 . .
R69 C75 C76 C74 .
R69 N95 C75 C98 .
R69 C99 N95 H991 .
R69 H993 C99 . .
R69 H992 C99 . .
R69 H991 C99 . .
R69 C98 N95 H981 .
R69 H983 C98 . .
R69 H982 C98 . .
R69 H981 C98 . .
R69 C74 C75 C73 .
R69 H74 C74 . .
R69 C73 C74 C72 .
R69 H73 C73 . .
R69 C72 C73 O92 .
R69 O92 C72 H92 .
R69 H92 O92 . .
R69 C54 C61 C55 .
R69 C53 C54 C52 .
R69 H53 C53 . .
R69 C52 C53 H52 .
R69 H52 C52 . .
R69 C55 C54 C56 .
R69 H55 C55 . .
R69 C56 C55 C51 .
R69 H56 C56 . .
R69 C51 C56 C42 .
R69 C42 C51 N41 .
R69 O43 C42 . .
R69 N41 C42 C37 .
R69 H41 N41 . .
R69 C37 N41 C31 .
R69 H37 C37 . .
R69 C36 C37 C35 .
R69 H361 C36 . .
R69 H362 C36 . .
R69 C35 C36 C34 .
R69 H351 C35 . .
R69 H352 C35 . .
R69 C34 C35 N33 .
R69 H341 C34 . .
R69 H342 C34 . .
R69 N33 C34 C32 .
R69 H33 N33 . .
R69 C32 N33 H321 .
R69 H322 C32 . .
R69 H321 C32 . .
R69 C31 C37 N23 .
R69 H31 C31 . .
R69 N23 C31 C21 .
R69 H23 N23 . .
R69 C21 N23 C14 .
R69 O22 C21 . .
R69 C14 C21 C15 .
R69 C15 C14 C16 .
R69 H15 C15 . .
R69 C16 C15 N11 .
R69 H16 C16 . .
R69 N11 C16 C12 .
R69 C12 N11 C13 .
R69 H12 C12 . .
R69 C13 C12 H13 .
R69 H13 C13 . END
R69 C14 C13 . ADD
R69 C31 C32 . ADD
R69 C51 C52 . ADD
R69 C71 C72 . 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
R69 O22 C21 double 1.220 0.020
R69 C14 C21 single 1.500 0.020
R69 C21 N23 single 1.330 0.020
R69 C14 C13 double 1.390 0.020
R69 C15 C14 single 1.390 0.020
R69 C13 C12 single 1.390 0.020
R69 H13 C13 single 1.083 0.020
R69 C12 N11 double 1.337 0.020
R69 H12 C12 single 1.083 0.020
R69 N11 C16 single 1.337 0.020
R69 C16 C15 double 1.390 0.020
R69 H16 C16 single 1.083 0.020
R69 H15 C15 single 1.083 0.020
R69 N23 C31 single 1.450 0.020
R69 H23 N23 single 1.010 0.020
R69 C31 C32 single 1.524 0.020
R69 C31 C37 single 1.524 0.020
R69 H31 C31 single 1.099 0.020
R69 C32 N33 single 1.450 0.020
R69 H321 C32 single 1.092 0.020
R69 H322 C32 single 1.092 0.020
R69 N33 C34 single 1.450 0.020
R69 H33 N33 single 1.010 0.020
R69 C34 C35 single 1.524 0.020
R69 H341 C34 single 1.092 0.020
R69 H342 C34 single 1.092 0.020
R69 C35 C36 single 1.524 0.020
R69 H351 C35 single 1.092 0.020
R69 H352 C35 single 1.092 0.020
R69 C36 C37 single 1.524 0.020
R69 H361 C36 single 1.092 0.020
R69 H362 C36 single 1.092 0.020
R69 C37 N41 single 1.450 0.020
R69 H37 C37 single 1.099 0.020
R69 N41 C42 single 1.330 0.020
R69 H41 N41 single 1.010 0.020
R69 O43 C42 double 1.220 0.020
R69 C42 C51 single 1.500 0.020
R69 C51 C52 double 1.390 0.020
R69 C51 C56 single 1.390 0.020
R69 C52 C53 single 1.390 0.020
R69 H52 C52 single 1.083 0.020
R69 C53 C54 double 1.390 0.020
R69 H53 C53 single 1.083 0.020
R69 C56 C55 double 1.390 0.020
R69 H56 C56 single 1.083 0.020
R69 C55 C54 single 1.390 0.020
R69 H55 C55 single 1.083 0.020
R69 C54 C61 single 1.500 0.020
R69 C61 O62 double 1.220 0.020
R69 C71 C61 single 1.500 0.020
R69 C71 C72 double 1.487 0.020
R69 C76 C71 single 1.390 0.020
R69 O92 C72 single 1.362 0.020
R69 C72 C73 single 1.390 0.020
R69 H92 O92 single 0.967 0.020
R69 C73 C74 double 1.390 0.020
R69 H73 C73 single 1.083 0.020
R69 C74 C75 single 1.390 0.020
R69 H74 C74 single 1.083 0.020
R69 C75 C76 double 1.390 0.020
R69 H76 C76 single 1.083 0.020
R69 N95 C75 single 1.400 0.020
R69 C98 N95 single 1.455 0.020
R69 C99 N95 single 1.455 0.020
R69 H981 C98 single 1.059 0.020
R69 H982 C98 single 1.059 0.020
R69 H983 C98 single 1.059 0.020
R69 H991 C99 single 1.059 0.020
R69 H992 C99 single 1.059 0.020
R69 H993 C99 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
R69 O62 C61 C71 120.500 3.000
R69 O62 C61 C54 120.500 3.000
R69 C71 C61 C54 120.000 3.000
R69 C61 C71 C76 120.000 3.000
R69 C61 C71 C72 120.000 3.000
R69 C76 C71 C72 120.000 3.000
R69 C71 C76 H76 120.000 3.000
R69 C71 C76 C75 120.000 3.000
R69 H76 C76 C75 120.000 3.000
R69 C76 C75 N95 120.000 3.000
R69 C76 C75 C74 120.000 3.000
R69 N95 C75 C74 120.000 3.000
R69 C75 N95 C99 120.000 3.000
R69 C75 N95 C98 120.000 3.000
R69 C99 N95 C98 120.000 3.000
R69 N95 C99 H993 109.470 3.000
R69 N95 C99 H992 109.470 3.000
R69 N95 C99 H991 109.470 3.000
R69 H993 C99 H992 109.470 3.000
R69 H993 C99 H991 109.470 3.000
R69 H992 C99 H991 109.470 3.000
R69 N95 C98 H983 109.470 3.000
R69 N95 C98 H982 109.470 3.000
R69 N95 C98 H981 109.470 3.000
R69 H983 C98 H982 109.470 3.000
R69 H983 C98 H981 109.470 3.000
R69 H982 C98 H981 109.470 3.000
R69 C75 C74 H74 120.000 3.000
R69 C75 C74 C73 120.000 3.000
R69 H74 C74 C73 120.000 3.000
R69 C74 C73 H73 120.000 3.000
R69 C74 C73 C72 120.000 3.000
R69 H73 C73 C72 120.000 3.000
R69 C73 C72 O92 120.000 3.000
R69 C73 C72 C71 120.000 3.000
R69 O92 C72 C71 120.000 3.000
R69 C72 O92 H92 109.470 3.000
R69 C61 C54 C53 120.000 3.000
R69 C61 C54 C55 120.000 3.000
R69 C53 C54 C55 120.000 3.000
R69 C54 C53 H53 120.000 3.000
R69 C54 C53 C52 120.000 3.000
R69 H53 C53 C52 120.000 3.000
R69 C53 C52 H52 120.000 3.000
R69 C53 C52 C51 120.000 3.000
R69 H52 C52 C51 120.000 3.000
R69 C54 C55 H55 120.000 3.000
R69 C54 C55 C56 120.000 3.000
R69 H55 C55 C56 120.000 3.000
R69 C55 C56 H56 120.000 3.000
R69 C55 C56 C51 120.000 3.000
R69 H56 C56 C51 120.000 3.000
R69 C56 C51 C42 120.000 3.000
R69 C56 C51 C52 120.000 3.000
R69 C42 C51 C52 120.000 3.000
R69 C51 C42 O43 120.500 3.000
R69 C51 C42 N41 120.000 3.000
R69 O43 C42 N41 123.000 3.000
R69 C42 N41 H41 120.000 3.000
R69 C42 N41 C37 121.500 3.000
R69 H41 N41 C37 118.500 3.000
R69 N41 C37 H37 108.550 3.000
R69 N41 C37 C36 110.000 3.000
R69 N41 C37 C31 110.000 3.000
R69 H37 C37 C36 108.340 3.000
R69 H37 C37 C31 108.340 3.000
R69 C36 C37 C31 111.000 3.000
R69 C37 C36 H361 109.470 3.000
R69 C37 C36 H362 109.470 3.000
R69 C37 C36 C35 111.000 3.000
R69 H361 C36 H362 107.900 3.000
R69 H361 C36 C35 109.470 3.000
R69 H362 C36 C35 109.470 3.000
R69 C36 C35 H351 109.470 3.000
R69 C36 C35 H352 109.470 3.000
R69 C36 C35 C34 111.000 3.000
R69 H351 C35 H352 107.900 3.000
R69 H351 C35 C34 109.470 3.000
R69 H352 C35 C34 109.470 3.000
R69 C35 C34 H341 109.470 3.000
R69 C35 C34 H342 109.470 3.000
R69 C35 C34 N33 112.000 3.000
R69 H341 C34 H342 107.900 3.000
R69 H341 C34 N33 109.470 3.000
R69 H342 C34 N33 109.470 3.000
R69 C34 N33 H33 118.500 3.000
R69 C34 N33 C32 120.000 3.000
R69 H33 N33 C32 118.500 3.000
R69 N33 C32 H322 109.470 3.000
R69 N33 C32 H321 109.470 3.000
R69 N33 C32 C31 110.000 3.000
R69 H322 C32 H321 107.900 3.000
R69 H322 C32 C31 109.470 3.000
R69 H321 C32 C31 109.470 3.000
R69 C37 C31 H31 108.340 3.000
R69 C37 C31 N23 110.000 3.000
R69 C37 C31 C32 111.000 3.000
R69 H31 C31 N23 108.550 3.000
R69 H31 C31 C32 108.340 3.000
R69 N23 C31 C32 110.000 3.000
R69 C31 N23 H23 118.500 3.000
R69 C31 N23 C21 121.500 3.000
R69 H23 N23 C21 120.000 3.000
R69 N23 C21 O22 123.000 3.000
R69 N23 C21 C14 120.000 3.000
R69 O22 C21 C14 120.500 3.000
R69 C21 C14 C15 120.000 3.000
R69 C21 C14 C13 120.000 3.000
R69 C15 C14 C13 120.000 3.000
R69 C14 C15 H15 120.000 3.000
R69 C14 C15 C16 120.000 3.000
R69 H15 C15 C16 120.000 3.000
R69 C15 C16 H16 120.000 3.000
R69 C15 C16 N11 120.000 3.000
R69 H16 C16 N11 120.000 3.000
R69 C16 N11 C12 120.000 3.000
R69 N11 C12 H12 120.000 3.000
R69 N11 C12 C13 120.000 3.000
R69 H12 C12 C13 120.000 3.000
R69 C12 C13 H13 120.000 3.000
R69 C12 C13 C14 120.000 3.000
R69 H13 C13 C14 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
R69 var_1 O62 C61 C71 C76 -75.684 20.000 1
R69 CONST_1 C61 C71 C72 C73 180.000 0.000 0
R69 CONST_2 C61 C71 C76 C75 180.000 0.000 0
R69 CONST_3 C71 C76 C75 C74 0.000 0.000 0
R69 var_2 C76 C75 N95 C98 179.696 20.000 1
R69 var_3 C75 N95 C99 H991 179.959 20.000 1
R69 var_4 C75 N95 C98 H981 179.996 20.000 1
R69 CONST_4 C76 C75 C74 C73 0.000 0.000 0
R69 CONST_5 C75 C74 C73 C72 0.000 0.000 0
R69 CONST_6 C74 C73 C72 O92 180.000 0.000 0
R69 var_5 C73 C72 O92 H92 89.961 20.000 1
R69 var_6 O62 C61 C54 C55 174.344 20.000 1
R69 CONST_7 C61 C54 C53 C52 180.000 0.000 0
R69 CONST_8 C54 C53 C52 C51 0.000 0.000 0
R69 CONST_9 C61 C54 C55 C56 180.000 0.000 0
R69 CONST_10 C54 C55 C56 C51 0.000 0.000 0
R69 CONST_11 C55 C56 C51 C42 180.000 0.000 0
R69 CONST_12 C56 C51 C52 C53 0.000 0.000 0
R69 var_7 C56 C51 C42 N41 0.007 20.000 1
R69 CONST_13 C51 C42 N41 C37 180.000 0.000 0
R69 var_8 C42 N41 C37 C31 155.249 20.000 3
R69 var_9 N41 C37 C36 C35 167.510 20.000 3
R69 var_10 C37 C36 C35 C34 61.125 20.000 3
R69 var_11 C36 C35 C34 N33 -87.821 20.000 3
R69 var_12 C35 C34 N33 C32 98.204 20.000 3
R69 var_13 C34 N33 C32 C31 -41.643 20.000 3
R69 var_14 N41 C37 C31 N23 -27.625 20.000 3
R69 var_15 C37 C31 C32 N33 -43.158 20.000 3
R69 var_16 C37 C31 N23 C21 149.974 20.000 3
R69 CONST_14 C31 N23 C21 C14 180.000 0.000 0
R69 var_17 N23 C21 C14 C15 -0.319 20.000 1
R69 CONST_15 C21 C14 C13 C12 180.000 0.000 0
R69 CONST_16 C21 C14 C15 C16 180.000 0.000 0
R69 CONST_17 C14 C15 C16 N11 0.000 0.000 0
R69 CONST_18 C15 C16 N11 C12 0.000 0.000 0
R69 CONST_19 C16 N11 C12 C13 0.000 0.000 0
R69 CONST_20 N11 C12 C13 C14 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
R69 chir_01 C31 N23 C32 C37 positiv
R69 chir_02 C37 C31 C36 N41 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
R69 plan-1 C21 0.020
R69 plan-1 O22 0.020
R69 plan-1 C14 0.020
R69 plan-1 N23 0.020
R69 plan-1 H23 0.020
R69 plan-2 C14 0.020
R69 plan-2 C21 0.020
R69 plan-2 C13 0.020
R69 plan-2 C15 0.020
R69 plan-2 C12 0.020
R69 plan-2 N11 0.020
R69 plan-2 C16 0.020
R69 plan-2 H13 0.020
R69 plan-2 H12 0.020
R69 plan-2 H16 0.020
R69 plan-2 H15 0.020
R69 plan-3 N23 0.020
R69 plan-3 C21 0.020
R69 plan-3 C31 0.020
R69 plan-3 H23 0.020
R69 plan-4 N33 0.020
R69 plan-4 C32 0.020
R69 plan-4 C34 0.020
R69 plan-4 H33 0.020
R69 plan-5 N41 0.020
R69 plan-5 C37 0.020
R69 plan-5 C42 0.020
R69 plan-5 H41 0.020
R69 plan-6 C42 0.020
R69 plan-6 N41 0.020
R69 plan-6 O43 0.020
R69 plan-6 C51 0.020
R69 plan-6 H41 0.020
R69 plan-7 C51 0.020
R69 plan-7 C42 0.020
R69 plan-7 C52 0.020
R69 plan-7 C56 0.020
R69 plan-7 C53 0.020
R69 plan-7 C55 0.020
R69 plan-7 C54 0.020
R69 plan-7 H52 0.020
R69 plan-7 H53 0.020
R69 plan-7 H56 0.020
R69 plan-7 H55 0.020
R69 plan-7 C61 0.020
R69 plan-8 C61 0.020
R69 plan-8 C54 0.020
R69 plan-8 O62 0.020
R69 plan-8 C71 0.020
R69 plan-9 C71 0.020
R69 plan-9 C61 0.020
R69 plan-9 C72 0.020
R69 plan-9 C76 0.020
R69 plan-9 C73 0.020
R69 plan-9 C74 0.020
R69 plan-9 C75 0.020
R69 plan-9 O92 0.020
R69 plan-9 H73 0.020
R69 plan-9 H74 0.020
R69 plan-9 H76 0.020
R69 plan-9 N95 0.020
R69 plan-10 N95 0.020
R69 plan-10 C75 0.020
R69 plan-10 C98 0.020
R69 plan-10 C99 0.020
# ------------------------------------------------------
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