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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
ME3 ME3 'RUTHENIUM-PYRIDOCARBAZOLE-3 ' non-polymer 54 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME3
#
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
ME3 O1 O O 0.000 -23.241 -34.994 4.527
ME3 C19 C CR5 0.000 -23.446 -35.816 3.649
ME3 N2 N NR15 0.000 -23.879 -37.127 3.808
ME3 HB H H 0.000 -24.075 -37.568 4.729
ME3 C20 C CR5 0.000 -24.019 -37.781 2.584
ME3 O2 O O 0.000 -24.395 -38.914 2.456
ME3 C18 C CR56 0.000 -23.308 -35.648 2.168
ME3 C21 C CR56 0.000 -23.653 -36.841 1.535
ME3 C22 C CR66 0.000 -23.649 -37.033 0.092
ME3 C3 C CR66 0.000 -23.264 -35.920 -0.680
ME3 N3 N NR6 0.000 -23.193 -35.915 -2.063
ME3 C2 C CR16 0.000 -23.533 -37.048 -2.734
ME3 H2 H H 0.000 -23.494 -37.062 -3.816
ME3 C1 C CR16 0.000 -23.935 -38.204 -2.035
ME3 HA H H 0.000 -24.194 -39.099 -2.587
ME3 C23 C CR16 0.000 -24.004 -38.211 -0.649
ME3 H23 H H 0.000 -24.325 -39.104 -0.127
ME3 C17 C CR56 0.000 -22.901 -34.544 1.407
ME3 C10 C CR56 0.000 -22.898 -34.729 -0.003
ME3 C16 C CR56 0.000 -22.479 -33.208 1.567
ME3 C15 C CR16 0.000 -22.262 -32.412 2.676
ME3 H15 H H 0.000 -22.428 -32.796 3.675
ME3 C14 C CR6 0.000 -21.831 -31.123 2.481
ME3 O6 O OH1 0.000 -21.617 -30.336 3.578
ME3 H6 H H 0.000 -21.566 -30.891 4.369
ME3 C13 C CR16 0.000 -21.608 -30.599 1.195
ME3 H13 H H 0.000 -21.257 -29.581 1.084
ME3 C12 C CR16 0.000 -21.835 -31.378 0.061
ME3 H12 H H 0.000 -21.691 -30.976 -0.934
ME3 C11 C CR56 0.000 -22.252 -32.687 0.255
ME3 N1 N NR5 0.000 -22.537 -33.649 -0.668
ME3 RU1 RU RU 0.000 -22.598 -34.007 -2.749
ME3 C7 C CH1 0.000 -22.387 -32.677 -4.465
ME3 H7 H H 0.000 -21.436 -32.394 -4.937
ME3 C8 C CH1 0.000 -23.028 -31.965 -3.435
ME3 H8C1 H H 0.000 -22.677 -31.033 -2.970
ME3 C9 C CH1 0.000 -24.281 -32.592 -3.220
ME3 H9C1 H H 0.000 -25.042 -32.254 -2.503
ME3 C5 C CH1 0.000 -24.405 -33.720 -4.070
ME3 H5C1 H H 0.000 -25.272 -34.388 -4.169
ME3 C4 C C1 0.000 -20.789 -34.373 -2.766
ME3 H4C1 H H 0.000 -20.807 -34.881 -1.816
ME3 O3 O O 0.000 -19.694 -34.522 -2.911
ME3 C6 C CT 0.000 -23.193 -33.734 -4.856
ME3 C24 C C 0.000 -22.673 -34.587 -5.938
ME3 O5 O O -0.500 -21.620 -34.240 -6.518
ME3 O4 O O2 -0.500 -23.258 -35.654 -6.227
ME3 C25 C CH2 0.000 -22.424 -36.694 -6.841
ME3 H251 H H 0.000 -21.560 -36.846 -6.191
ME3 H252 H H 0.000 -22.088 -36.313 -7.808
ME3 C26 C CH3 0.000 -23.157 -38.029 -7.041
ME3 H263 H H 0.000 -22.568 -38.822 -6.655
ME3 H262 H H 0.000 -24.088 -38.006 -6.533
ME3 H261 H H 0.000 -23.328 -38.192 -8.075
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
ME3 O1 n/a C19 START
ME3 C19 O1 C18 .
ME3 N2 C19 C20 .
ME3 HB N2 . .
ME3 C20 N2 O2 .
ME3 O2 C20 . .
ME3 C18 C19 C17 .
ME3 C21 C18 C22 .
ME3 C22 C21 C3 .
ME3 C3 C22 N3 .
ME3 N3 C3 C2 .
ME3 C2 N3 C1 .
ME3 H2 C2 . .
ME3 C1 C2 C23 .
ME3 HA C1 . .
ME3 C23 C1 H23 .
ME3 H23 C23 . .
ME3 C17 C18 C16 .
ME3 C10 C17 . .
ME3 C16 C17 C15 .
ME3 C15 C16 C14 .
ME3 H15 C15 . .
ME3 C14 C15 C13 .
ME3 O6 C14 H6 .
ME3 H6 O6 . .
ME3 C13 C14 C12 .
ME3 H13 C13 . .
ME3 C12 C13 C11 .
ME3 H12 C12 . .
ME3 C11 C12 N1 .
ME3 N1 C11 RU1 .
ME3 RU1 N1 C6 .
ME3 C7 RU1 H7 .
ME3 H7 C7 . .
ME3 C8 RU1 H8C1 .
ME3 H8C1 C8 . .
ME3 C9 RU1 H9C1 .
ME3 H9C1 C9 . .
ME3 C5 RU1 H5C1 .
ME3 H5C1 C5 . .
ME3 C4 RU1 O3 .
ME3 H4C1 C4 . .
ME3 O3 C4 . .
ME3 C6 RU1 C24 .
ME3 C24 C6 O4 .
ME3 O5 C24 . .
ME3 O4 C24 C25 .
ME3 C25 O4 C26 .
ME3 H251 C25 . .
ME3 H252 C25 . .
ME3 C26 C25 H261 .
ME3 H263 C26 . .
ME3 H262 C26 . .
ME3 H261 C26 . END
ME3 C6 C7 . ADD
ME3 C6 C5 . ADD
ME3 C7 C8 . ADD
ME3 C8 C9 . ADD
ME3 C9 C5 . ADD
ME3 RU1 N3 . ADD
ME3 N1 C10 . ADD
ME3 C10 C3 . ADD
ME3 C22 C23 . ADD
ME3 C21 C20 . ADD
ME3 C16 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
ME3 O5 C24 deloc 1.220 0.020
ME3 O4 C24 deloc 1.454 0.020
ME3 C24 C6 single 1.507 0.020
ME3 C25 O4 single 1.426 0.020
ME3 C26 C25 single 1.513 0.020
ME3 H251 C25 single 1.092 0.020
ME3 H252 C25 single 1.092 0.020
ME3 H261 C26 single 1.059 0.020
ME3 H262 C26 single 1.059 0.020
ME3 H263 C26 single 1.059 0.020
ME3 C6 C7 single 1.524 0.020
ME3 C6 C5 single 1.524 0.020
ME3 C6 RU1 single 2.206 0.020
ME3 C7 C8 single 1.524 0.020
ME3 C7 RU1 single 2.181 0.020
ME3 H7 C7 single 1.099 0.020
ME3 C8 C9 single 1.524 0.020
ME3 C8 RU1 single 2.197 0.020
ME3 H8C1 C8 single 1.099 0.020
ME3 C9 C5 single 1.524 0.020
ME3 C9 RU1 single 2.249 0.020
ME3 H9C1 C9 single 1.099 0.020
ME3 C5 RU1 single 2.257 0.020
ME3 H5C1 C5 single 1.099 0.020
ME3 C4 RU1 single 1.846 0.020
ME3 RU1 N1 single 2.112 0.020
ME3 RU1 N3 single 2.113 0.020
ME3 O3 C4 triple 1.220 0.020
ME3 H4C1 C4 single 1.077 0.020
ME3 N1 C10 single 1.337 0.020
ME3 N1 C11 single 1.337 0.020
ME3 C10 C3 single 1.390 0.020
ME3 C10 C17 double 1.490 0.020
ME3 N3 C3 single 1.410 0.020
ME3 C3 C22 double 1.490 0.020
ME3 C2 N3 double 1.337 0.020
ME3 C22 C23 single 1.390 0.020
ME3 C22 C21 single 1.390 0.020
ME3 C23 C1 double 1.390 0.020
ME3 H23 C23 single 1.083 0.020
ME3 C1 C2 single 1.390 0.020
ME3 HA C1 single 1.083 0.020
ME3 H2 C2 single 1.083 0.020
ME3 C21 C20 single 1.490 0.020
ME3 C21 C18 double 1.490 0.020
ME3 O2 C20 double 1.285 0.020
ME3 C20 N2 single 1.340 0.020
ME3 N2 C19 single 1.340 0.020
ME3 HB N2 single 1.040 0.020
ME3 C19 O1 double 1.285 0.020
ME3 C18 C19 single 1.490 0.020
ME3 C17 C18 single 1.490 0.020
ME3 C16 C17 single 1.490 0.020
ME3 C16 C11 single 1.490 0.020
ME3 C15 C16 double 1.390 0.020
ME3 C11 C12 double 1.390 0.020
ME3 C12 C13 single 1.390 0.020
ME3 H12 C12 single 1.083 0.020
ME3 C13 C14 double 1.390 0.020
ME3 H13 C13 single 1.083 0.020
ME3 O6 C14 single 1.362 0.020
ME3 C14 C15 single 1.390 0.020
ME3 H6 O6 single 0.967 0.020
ME3 H15 C15 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
ME3 O1 C19 N2 108.000 3.000
ME3 O1 C19 C18 108.000 3.000
ME3 N2 C19 C18 108.000 3.000
ME3 C19 N2 HB 126.000 3.000
ME3 C19 N2 C20 108.000 3.000
ME3 HB N2 C20 126.000 3.000
ME3 N2 C20 O2 108.000 3.000
ME3 N2 C20 C21 108.000 3.000
ME3 O2 C20 C21 108.000 3.000
ME3 C19 C18 C21 108.000 3.000
ME3 C19 C18 C17 108.000 3.000
ME3 C21 C18 C17 120.000 3.000
ME3 C18 C21 C22 120.000 3.000
ME3 C18 C21 C20 108.000 3.000
ME3 C22 C21 C20 120.000 3.000
ME3 C21 C22 C3 120.000 3.000
ME3 C21 C22 C23 120.000 3.000
ME3 C3 C22 C23 120.000 3.000
ME3 C22 C3 N3 120.000 3.000
ME3 C22 C3 C10 120.000 3.000
ME3 N3 C3 C10 120.000 3.000
ME3 C3 N3 C2 120.000 3.000
ME3 C3 N3 RU1 120.000 3.000
ME3 C2 N3 RU1 120.000 3.000
ME3 N3 C2 H2 120.000 3.000
ME3 N3 C2 C1 120.000 3.000
ME3 H2 C2 C1 120.000 3.000
ME3 C2 C1 HA 120.000 3.000
ME3 C2 C1 C23 120.000 3.000
ME3 HA C1 C23 120.000 3.000
ME3 C1 C23 H23 120.000 3.000
ME3 C1 C23 C22 120.000 3.000
ME3 H23 C23 C22 120.000 3.000
ME3 C18 C17 C10 120.000 3.000
ME3 C18 C17 C16 120.000 3.000
ME3 C10 C17 C16 120.000 3.000
ME3 C17 C10 N1 108.000 3.000
ME3 C17 C10 C3 120.000 3.000
ME3 N1 C10 C3 120.000 3.000
ME3 C17 C16 C15 120.000 3.000
ME3 C17 C16 C11 120.000 3.000
ME3 C15 C16 C11 120.000 3.000
ME3 C16 C15 H15 120.000 3.000
ME3 C16 C15 C14 120.000 3.000
ME3 H15 C15 C14 120.000 3.000
ME3 C15 C14 O6 120.000 3.000
ME3 C15 C14 C13 120.000 3.000
ME3 O6 C14 C13 120.000 3.000
ME3 C14 O6 H6 109.470 3.000
ME3 C14 C13 H13 120.000 3.000
ME3 C14 C13 C12 120.000 3.000
ME3 H13 C13 C12 120.000 3.000
ME3 C13 C12 H12 120.000 3.000
ME3 C13 C12 C11 120.000 3.000
ME3 H12 C12 C11 120.000 3.000
ME3 C12 C11 N1 132.000 3.000
ME3 C12 C11 C16 120.000 3.000
ME3 N1 C11 C16 108.000 3.000
ME3 C11 N1 RU1 108.000 3.000
ME3 C11 N1 C10 108.000 3.000
ME3 RU1 N1 C10 108.000 3.000
ME3 N1 RU1 C7 131.978 3.000
ME3 N1 RU1 C8 98.961 3.000
ME3 N1 RU1 C9 96.968 3.000
ME3 N1 RU1 C5 125.326 3.000
ME3 N1 RU1 C4 90.824 3.000
ME3 N1 RU1 C6 158.059 3.000
ME3 N1 RU1 N3 80.871 3.000
ME3 C7 RU1 C8 40.741 3.000
ME3 C7 RU1 C9 61.572 3.000
ME3 C8 RU1 C9 40.077 3.000
ME3 C7 RU1 C5 62.575 3.000
ME3 C8 RU1 C5 62.756 3.000
ME3 C9 RU1 C5 39.542 3.000
ME3 C7 RU1 C4 91.080 3.000
ME3 C8 RU1 C4 111.920 3.000
ME3 C9 RU1 C4 148.914 3.000
ME3 C5 RU1 C4 143.574 3.000
ME3 C7 RU1 C6 40.644 3.000
ME3 C8 RU1 C6 62.222 3.000
ME3 C9 RU1 C6 61.333 3.000
ME3 C5 RU1 C6 39.913 3.000
ME3 C4 RU1 C6 106.263 3.000
ME3 C7 RU1 N3 146.427 3.000
ME3 C8 RU1 N3 152.331 3.000
ME3 C9 RU1 N3 115.179 3.000
ME3 C5 RU1 N3 94.554 3.000
ME3 C4 RU1 N3 95.734 3.000
ME3 C6 RU1 N3 110.232 3.000
ME3 RU1 C7 H7 109.500 3.000
ME3 RU1 C7 C6 70.561 3.000
ME3 RU1 C7 C8 70.170 3.000
ME3 C6 C7 C8 111.000 3.000
ME3 H7 C7 C6 108.340 3.000
ME3 H7 C7 C8 108.340 3.000
ME3 RU1 C8 H8C1 109.500 3.000
ME3 RU1 C8 C7 69.088 3.000
ME3 RU1 C8 C9 71.799 3.000
ME3 C7 C8 C9 111.000 3.000
ME3 H8C1 C8 C7 108.340 3.000
ME3 H8C1 C8 C9 108.340 3.000
ME3 RU1 C9 H9C1 109.500 3.000
ME3 RU1 C9 C8 68.123 3.000
ME3 RU1 C9 C5 70.513 3.000
ME3 C8 C9 C5 111.000 3.000
ME3 H9C1 C9 C8 108.340 3.000
ME3 H9C1 C9 C5 108.340 3.000
ME3 RU1 C5 H5C1 109.500 3.000
ME3 RU1 C5 C6 68.264 3.000
ME3 RU1 C5 C9 69.946 3.000
ME3 C6 C5 C9 111.000 3.000
ME3 H5C1 C5 C6 108.340 3.000
ME3 H5C1 C5 C9 108.340 3.000
ME3 RU1 C4 H4C1 120.000 3.000
ME3 RU1 C4 O3 120.000 3.000
ME3 H4C1 C4 O3 123.000 3.000
ME3 RU1 C6 C24 109.500 3.000
ME3 RU1 C6 C7 68.795 3.000
ME3 RU1 C6 C5 71.823 3.000
ME3 C7 C6 C5 111.000 3.000
ME3 C24 C6 C7 109.470 3.000
ME3 C24 C6 C5 109.470 3.000
ME3 C6 C24 O5 120.500 3.000
ME3 C6 C24 O4 120.000 3.000
ME3 O5 C24 O4 119.000 3.000
ME3 C24 O4 C25 120.000 3.000
ME3 O4 C25 H251 109.470 3.000
ME3 O4 C25 H252 109.470 3.000
ME3 O4 C25 C26 109.470 3.000
ME3 H251 C25 H252 107.900 3.000
ME3 H251 C25 C26 109.470 3.000
ME3 H252 C25 C26 109.470 3.000
ME3 C25 C26 H263 109.470 3.000
ME3 C25 C26 H262 109.470 3.000
ME3 C25 C26 H261 109.470 3.000
ME3 H263 C26 H262 109.470 3.000
ME3 H263 C26 H261 109.470 3.000
ME3 H262 C26 H261 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
ME3 CONST_1 O1 C19 N2 C20 180.000 0.000 0
ME3 CONST_2 C19 N2 C20 O2 180.000 0.000 0
ME3 CONST_3 O1 C19 C18 C17 0.000 0.000 0
ME3 CONST_4 C19 C18 C21 C22 180.000 0.000 0
ME3 CONST_5 C18 C21 C20 N2 0.000 0.000 0
ME3 CONST_6 C18 C21 C22 C3 0.115 0.000 0
ME3 CONST_7 C21 C22 C23 C1 180.000 0.000 0
ME3 CONST_8 C21 C22 C3 N3 179.635 0.000 0
ME3 CONST_9 C22 C3 N3 C2 0.000 0.000 0
ME3 CONST_10 C3 N3 C2 C1 0.000 0.000 0
ME3 CONST_11 N3 C2 C1 C23 0.000 0.000 0
ME3 CONST_12 C2 C1 C23 C22 0.000 0.000 0
ME3 CONST_13 C19 C18 C17 C16 0.000 0.000 0
ME3 CONST_14 C18 C17 C10 N1 180.000 0.000 0
ME3 CONST_15 C17 C10 C3 C22 -0.939 0.000 0
ME3 CONST_16 C18 C17 C16 C15 0.000 0.000 0
ME3 CONST_17 C17 C16 C11 C12 180.000 0.000 0
ME3 CONST_18 C17 C16 C15 C14 180.000 0.000 0
ME3 CONST_19 C16 C15 C14 C13 0.000 0.000 0
ME3 var_1 C15 C14 O6 H6 16.024 20.000 1
ME3 CONST_20 C15 C14 C13 C12 0.000 0.000 0
ME3 CONST_21 C14 C13 C12 C11 0.000 0.000 0
ME3 CONST_22 C13 C12 C11 N1 180.000 0.000 0
ME3 CONST_23 C12 C11 N1 RU1 0.000 0.000 0
ME3 CONST_24 C11 N1 C10 C17 0.000 0.000 0
ME3 var_2 C11 N1 RU1 C6 -58.350 20.000 1
ME3 CONST_25 N1 RU1 N3 C3 1.592 0.000 0
ME3 var_3 N1 RU1 C7 C6 -151.670 20.000 1
ME3 var_4 N1 RU1 C8 C7 155.109 20.000 1
ME3 var_5 N1 RU1 C9 C8 95.655 20.000 1
ME3 var_6 N1 RU1 C5 C6 160.338 20.000 1
ME3 var_7 N1 RU1 C4 O3 -142.300 20.000 1
ME3 var_8 N1 RU1 C6 C24 -179.725 20.000 1
ME3 var_9 RU1 C6 C24 O4 87.994 20.000 1
ME3 var_10 C6 C24 O4 C25 -154.021 20.000 1
ME3 var_11 C24 O4 C25 C26 174.064 20.000 1
ME3 var_12 O4 C25 C26 H261 109.692 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
ME3 chir_01 C6 C24 C7 C5 negativ
ME3 chir_02 C7 C6 C8 RU1 negativ
ME3 chir_03 C8 C7 C9 RU1 negativ
ME3 chir_04 C9 C8 C5 RU1 negativ
ME3 chir_05 C5 C6 C9 RU1 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
ME3 plan-1 C24 0.020
ME3 plan-1 O5 0.020
ME3 plan-1 O4 0.020
ME3 plan-1 C6 0.020
ME3 plan-2 C4 0.020
ME3 plan-2 RU1 0.020
ME3 plan-2 O3 0.020
ME3 plan-2 H4C1 0.020
ME3 plan-3 N1 0.020
ME3 plan-3 RU1 0.020
ME3 plan-3 C10 0.020
ME3 plan-3 C11 0.020
ME3 plan-3 C3 0.020
ME3 plan-3 C17 0.020
ME3 plan-3 N3 0.020
ME3 plan-3 C22 0.020
ME3 plan-3 C23 0.020
ME3 plan-3 C1 0.020
ME3 plan-3 C2 0.020
ME3 plan-3 C21 0.020
ME3 plan-3 H23 0.020
ME3 plan-3 HA 0.020
ME3 plan-3 H2 0.020
ME3 plan-3 C20 0.020
ME3 plan-3 C18 0.020
ME3 plan-3 N2 0.020
ME3 plan-3 C19 0.020
ME3 plan-3 O2 0.020
ME3 plan-3 HB 0.020
ME3 plan-3 O1 0.020
ME3 plan-3 C16 0.020
ME3 plan-3 C15 0.020
ME3 plan-3 C12 0.020
ME3 plan-3 C13 0.020
ME3 plan-3 C14 0.020
ME3 plan-3 H12 0.020
ME3 plan-3 H13 0.020
ME3 plan-3 O6 0.020
ME3 plan-3 H15 0.020
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