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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
274 274 '(3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIME' non-polymer 69 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_274
#
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
274 CL1 CL CL 0.000 0.000 0.000 0.000
274 C2 C CR6 0.000 0.418 -1.504 0.724
274 C1 C CR16 0.000 0.942 -2.533 -0.059
274 H1 H H 0.000 1.090 -2.392 -1.122
274 C4 C CR16 0.000 0.233 -1.695 2.093
274 H4 H H 0.000 -0.174 -0.896 2.700
274 C5 C CR16 0.000 0.571 -2.914 2.681
274 H5 H H 0.000 0.426 -3.062 3.744
274 C6 C CR16 0.000 1.095 -3.943 1.898
274 H6 H H 0.000 1.361 -4.892 2.347
274 C3 C CR6 0.000 1.272 -3.737 0.540
274 N1 N NT 0.000 1.817 -4.807 -0.272
274 C7 C CH3 0.000 3.090 -4.511 -0.981
274 H7C3 H H 0.000 3.849 -4.289 -0.274
274 H7C2 H H 0.000 3.383 -5.353 -1.555
274 H7C1 H H 0.000 2.955 -3.678 -1.623
274 S1 S ST 0.000 0.653 -5.790 -1.108
274 O1 O OS 0.000 -0.301 -6.312 -0.134
274 O2 O OS 0.000 1.352 -6.738 -1.969
274 C8 C CR6 0.000 -0.193 -4.656 -2.134
274 C9 C CR16 0.000 -1.335 -4.006 -1.651
274 H9 H H 0.000 -1.705 -4.196 -0.651
274 C10 C CR16 0.000 0.285 -4.408 -3.434
274 H10 H H 0.000 1.171 -4.923 -3.786
274 C11 C CR16 0.000 -0.369 -3.507 -4.278
274 H11 H H 0.000 -0.008 -3.310 -5.280
274 C13 C CR56 0.000 -1.494 -2.878 -3.781
274 C12 C CR56 0.000 -1.977 -3.116 -2.491
274 N2 N NR15 0.000 -2.300 -1.946 -4.444
274 H2 H H 0.000 -2.135 -1.613 -5.415
274 C15 C CR5 0.000 -3.355 -1.519 -3.632
274 O3 O O 0.000 -4.240 -0.721 -3.881
274 C14 C CR5 0.000 -3.160 -2.275 -2.350
274 C16 C C1 0.000 -3.981 -2.148 -1.279
274 H16 H H 0.000 -3.749 -2.735 -0.407
274 C17 C CR5 0.000 -5.109 -1.314 -1.212
274 C18 C CR5 0.000 -5.313 -0.001 -0.848
274 C21 C CH3 0.000 -4.279 0.950 -0.390
274 H213 H H 0.000 -4.638 1.937 -0.512
274 H212 H H 0.000 -4.068 0.769 0.629
274 H211 H H 0.000 -3.404 0.815 -0.967
274 N3 N NR15 0.000 -6.321 -1.844 -1.571
274 H3 H H 0.000 -6.478 -2.820 -1.892
274 C20 C CR5 0.000 -7.296 -0.888 -1.441
274 C23 C CH3 0.000 -8.704 -1.192 -1.764
274 H233 H H 0.000 -9.324 -0.451 -1.337
274 H232 H H 0.000 -8.824 -1.200 -2.814
274 H231 H H 0.000 -8.953 -2.139 -1.368
274 C19 C CR5 0.000 -6.694 0.266 -0.994
274 C22 C C 0.000 -7.398 1.515 -0.731
274 O4 O O 0.000 -7.853 1.722 0.394
274 N4 N N 0.000 -7.515 2.425 -1.794
274 C24 C CH2 0.000 -8.210 3.695 -1.587
274 H242 H H 0.000 -8.377 3.827 -0.516
274 H241 H H 0.000 -9.172 3.651 -2.102
274 C25 C CH2 0.000 -7.045 2.204 -3.167
274 H251 H H 0.000 -7.912 2.027 -3.807
274 H252 H H 0.000 -6.401 1.322 -3.178
274 C26 C CH2 0.000 -6.265 3.414 -3.686
274 H261 H H 0.000 -6.034 3.254 -4.741
274 H262 H H 0.000 -5.335 3.498 -3.120
274 N5 N NT 0.000 -7.045 4.652 -3.536
274 C28 C CH3 0.000 -6.300 5.795 -4.063
274 H283 H H 0.000 -6.888 6.670 -3.971
274 H282 H H 0.000 -5.402 5.912 -3.516
274 H281 H H 0.000 -6.074 5.627 -5.084
274 C27 C CH2 0.000 -7.395 4.869 -2.126
274 H272 H H 0.000 -7.980 5.788 -2.045
274 H271 H H 0.000 -6.475 4.972 -1.546
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
274 CL1 n/a C2 START
274 C2 CL1 C4 .
274 C1 C2 H1 .
274 H1 C1 . .
274 C4 C2 C5 .
274 H4 C4 . .
274 C5 C4 C6 .
274 H5 C5 . .
274 C6 C5 C3 .
274 H6 C6 . .
274 C3 C6 N1 .
274 N1 C3 S1 .
274 C7 N1 H7C1 .
274 H7C3 C7 . .
274 H7C2 C7 . .
274 H7C1 C7 . .
274 S1 N1 C8 .
274 O1 S1 . .
274 O2 S1 . .
274 C8 S1 C10 .
274 C9 C8 H9 .
274 H9 C9 . .
274 C10 C8 C11 .
274 H10 C10 . .
274 C11 C10 C13 .
274 H11 C11 . .
274 C13 C11 N2 .
274 C12 C13 . .
274 N2 C13 C15 .
274 H2 N2 . .
274 C15 N2 C14 .
274 O3 C15 . .
274 C14 C15 C16 .
274 C16 C14 C17 .
274 H16 C16 . .
274 C17 C16 N3 .
274 C18 C17 C21 .
274 C21 C18 H211 .
274 H213 C21 . .
274 H212 C21 . .
274 H211 C21 . .
274 N3 C17 C20 .
274 H3 N3 . .
274 C20 N3 C19 .
274 C23 C20 H231 .
274 H233 C23 . .
274 H232 C23 . .
274 H231 C23 . .
274 C19 C20 C22 .
274 C22 C19 N4 .
274 O4 C22 . .
274 N4 C22 C25 .
274 C24 N4 H241 .
274 H242 C24 . .
274 H241 C24 . .
274 C25 N4 C26 .
274 H251 C25 . .
274 H252 C25 . .
274 C26 C25 N5 .
274 H261 C26 . .
274 H262 C26 . .
274 N5 C26 C27 .
274 C28 N5 H281 .
274 H283 C28 . .
274 H282 C28 . .
274 H281 C28 . .
274 C27 N5 H271 .
274 H272 C27 . .
274 H271 C27 . END
274 C19 C18 . ADD
274 C14 C12 . ADD
274 C12 C9 . ADD
274 C3 C1 . ADD
274 C24 C27 . 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
274 O4 C22 double 1.220 0.020
274 C22 C19 single 1.490 0.020
274 N4 C22 single 1.330 0.020
274 C19 C18 single 1.490 0.020
274 C19 C20 double 1.490 0.020
274 C21 C18 single 1.506 0.020
274 C18 C17 double 1.490 0.020
274 H211 C21 single 1.059 0.020
274 H212 C21 single 1.059 0.020
274 H213 C21 single 1.059 0.020
274 C23 C20 single 1.506 0.020
274 C20 N3 single 1.340 0.020
274 H231 C23 single 1.059 0.020
274 H232 C23 single 1.059 0.020
274 H233 C23 single 1.059 0.020
274 N3 C17 single 1.340 0.020
274 H3 N3 single 1.040 0.020
274 C17 C16 single 1.483 0.020
274 C16 C14 double 1.483 0.020
274 H16 C16 single 1.077 0.020
274 C14 C12 single 1.490 0.020
274 C14 C15 single 1.490 0.020
274 C12 C9 single 1.390 0.020
274 C12 C13 double 1.490 0.020
274 C9 C8 double 1.390 0.020
274 H9 C9 single 1.083 0.020
274 O3 C15 double 1.285 0.020
274 C15 N2 single 1.340 0.020
274 N2 C13 single 1.340 0.020
274 H2 N2 single 1.040 0.020
274 C13 C11 single 1.390 0.020
274 C11 C10 double 1.390 0.020
274 H11 C11 single 1.083 0.020
274 C10 C8 single 1.390 0.020
274 H10 C10 single 1.083 0.020
274 C8 S1 single 1.595 0.020
274 O1 S1 double 1.436 0.020
274 O2 S1 double 1.436 0.020
274 S1 N1 single 1.610 0.020
274 C7 N1 single 1.469 0.020
274 N1 C3 single 1.405 0.020
274 H7C1 C7 single 1.059 0.020
274 H7C2 C7 single 1.059 0.020
274 H7C3 C7 single 1.059 0.020
274 C3 C1 single 1.390 0.020
274 C3 C6 double 1.390 0.020
274 C1 C2 double 1.390 0.020
274 H1 C1 single 1.083 0.020
274 C2 CL1 single 1.795 0.020
274 C4 C2 single 1.390 0.020
274 C5 C4 double 1.390 0.020
274 H4 C4 single 1.083 0.020
274 C6 C5 single 1.390 0.020
274 H5 C5 single 1.083 0.020
274 H6 C6 single 1.083 0.020
274 C24 C27 single 1.524 0.020
274 C24 N4 single 1.455 0.020
274 H241 C24 single 1.092 0.020
274 H242 C24 single 1.092 0.020
274 C27 N5 single 1.469 0.020
274 H271 C27 single 1.092 0.020
274 H272 C27 single 1.092 0.020
274 C28 N5 single 1.469 0.020
274 N5 C26 single 1.469 0.020
274 H281 C28 single 1.059 0.020
274 H282 C28 single 1.059 0.020
274 H283 C28 single 1.059 0.020
274 C26 C25 single 1.524 0.020
274 H261 C26 single 1.092 0.020
274 H262 C26 single 1.092 0.020
274 C25 N4 single 1.455 0.020
274 H251 C25 single 1.092 0.020
274 H252 C25 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
274 CL1 C2 C1 120.000 3.000
274 CL1 C2 C4 120.000 3.000
274 C1 C2 C4 120.000 3.000
274 C2 C1 H1 120.000 3.000
274 C2 C1 C3 120.000 3.000
274 H1 C1 C3 120.000 3.000
274 C2 C4 H4 120.000 3.000
274 C2 C4 C5 120.000 3.000
274 H4 C4 C5 120.000 3.000
274 C4 C5 H5 120.000 3.000
274 C4 C5 C6 120.000 3.000
274 H5 C5 C6 120.000 3.000
274 C5 C6 H6 120.000 3.000
274 C5 C6 C3 120.000 3.000
274 H6 C6 C3 120.000 3.000
274 C6 C3 N1 120.000 3.000
274 C6 C3 C1 120.000 3.000
274 N1 C3 C1 120.000 3.000
274 C3 N1 C7 109.500 3.000
274 C3 N1 S1 109.500 3.000
274 C7 N1 S1 109.500 3.000
274 N1 C7 H7C3 109.470 3.000
274 N1 C7 H7C2 109.470 3.000
274 N1 C7 H7C1 109.470 3.000
274 H7C3 C7 H7C2 109.470 3.000
274 H7C3 C7 H7C1 109.470 3.000
274 H7C2 C7 H7C1 109.470 3.000
274 N1 S1 O1 109.500 3.000
274 N1 S1 O2 109.500 3.000
274 N1 S1 C8 109.500 3.000
274 O1 S1 O2 109.500 3.000
274 O1 S1 C8 109.500 3.000
274 O2 S1 C8 109.500 3.000
274 S1 C8 C9 120.000 3.000
274 S1 C8 C10 120.000 3.000
274 C9 C8 C10 120.000 3.000
274 C8 C9 H9 120.000 3.000
274 C8 C9 C12 120.000 3.000
274 H9 C9 C12 120.000 3.000
274 C8 C10 H10 120.000 3.000
274 C8 C10 C11 120.000 3.000
274 H10 C10 C11 120.000 3.000
274 C10 C11 H11 120.000 3.000
274 C10 C11 C13 120.000 3.000
274 H11 C11 C13 120.000 3.000
274 C11 C13 C12 120.000 3.000
274 C11 C13 N2 132.000 3.000
274 C12 C13 N2 108.000 3.000
274 C13 C12 C14 108.000 3.000
274 C13 C12 C9 120.000 3.000
274 C14 C12 C9 126.000 3.000
274 C13 N2 H2 126.000 3.000
274 C13 N2 C15 108.000 3.000
274 H2 N2 C15 126.000 3.000
274 N2 C15 O3 108.000 3.000
274 N2 C15 C14 108.000 3.000
274 O3 C15 C14 108.000 3.000
274 C15 C14 C16 117.000 3.000
274 C15 C14 C12 108.000 3.000
274 C16 C14 C12 108.000 3.000
274 C14 C16 H16 120.000 3.000
274 C14 C16 C17 120.000 3.000
274 H16 C16 C17 120.000 3.000
274 C16 C17 C18 117.000 3.000
274 C16 C17 N3 108.000 3.000
274 C18 C17 N3 108.000 3.000
274 C17 C18 C21 126.000 3.000
274 C17 C18 C19 108.000 3.000
274 C21 C18 C19 126.000 3.000
274 C18 C21 H213 109.470 3.000
274 C18 C21 H212 109.470 3.000
274 C18 C21 H211 109.470 3.000
274 H213 C21 H212 109.470 3.000
274 H213 C21 H211 109.470 3.000
274 H212 C21 H211 109.470 3.000
274 C17 N3 H3 126.000 3.000
274 C17 N3 C20 108.000 3.000
274 H3 N3 C20 126.000 3.000
274 N3 C20 C23 126.000 3.000
274 N3 C20 C19 108.000 3.000
274 C23 C20 C19 126.000 3.000
274 C20 C23 H233 109.470 3.000
274 C20 C23 H232 109.470 3.000
274 C20 C23 H231 109.470 3.000
274 H233 C23 H232 109.470 3.000
274 H233 C23 H231 109.470 3.000
274 H232 C23 H231 109.470 3.000
274 C20 C19 C22 117.000 3.000
274 C20 C19 C18 108.000 3.000
274 C22 C19 C18 117.000 3.000
274 C19 C22 O4 120.500 3.000
274 C19 C22 N4 120.000 3.000
274 O4 C22 N4 123.000 3.000
274 C22 N4 C24 127.000 3.000
274 C22 N4 C25 127.000 3.000
274 C24 N4 C25 120.000 3.000
274 N4 C24 H242 109.470 3.000
274 N4 C24 H241 109.470 3.000
274 N4 C24 C27 105.000 3.000
274 H242 C24 H241 107.900 3.000
274 H242 C24 C27 109.470 3.000
274 H241 C24 C27 109.470 3.000
274 N4 C25 H251 109.470 3.000
274 N4 C25 H252 109.470 3.000
274 N4 C25 C26 105.000 3.000
274 H251 C25 H252 107.900 3.000
274 H251 C25 C26 109.470 3.000
274 H252 C25 C26 109.470 3.000
274 C25 C26 H261 109.470 3.000
274 C25 C26 H262 109.470 3.000
274 C25 C26 N5 109.470 3.000
274 H261 C26 H262 107.900 3.000
274 H261 C26 N5 109.470 3.000
274 H262 C26 N5 109.470 3.000
274 C26 N5 C28 109.470 3.000
274 C26 N5 C27 109.470 3.000
274 C28 N5 C27 109.470 3.000
274 N5 C28 H283 109.470 3.000
274 N5 C28 H282 109.470 3.000
274 N5 C28 H281 109.470 3.000
274 H283 C28 H282 109.470 3.000
274 H283 C28 H281 109.470 3.000
274 H282 C28 H281 109.470 3.000
274 N5 C27 H272 109.470 3.000
274 N5 C27 H271 109.470 3.000
274 N5 C27 C24 109.470 3.000
274 H272 C27 H271 107.900 3.000
274 H272 C27 C24 109.470 3.000
274 H271 C27 C24 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
274 CONST_1 CL1 C2 C1 C3 180.000 0.000 0
274 CONST_2 CL1 C2 C4 C5 180.000 0.000 0
274 CONST_3 C2 C4 C5 C6 0.000 0.000 0
274 CONST_4 C4 C5 C6 C3 0.000 0.000 0
274 CONST_5 C5 C6 C3 N1 180.000 0.000 0
274 CONST_6 C6 C3 C1 C2 0.000 0.000 0
274 var_1 C6 C3 N1 S1 96.566 20.000 1
274 var_2 C3 N1 C7 H7C1 -58.862 20.000 1
274 var_3 C3 N1 S1 C8 60.039 20.000 1
274 var_4 N1 S1 C8 C10 89.991 20.000 1
274 CONST_7 S1 C8 C9 C12 180.000 0.000 0
274 CONST_8 S1 C8 C10 C11 180.000 0.000 0
274 CONST_9 C8 C10 C11 C13 0.000 0.000 0
274 CONST_10 C10 C11 C13 N2 180.000 0.000 0
274 CONST_11 C11 C13 C12 C14 180.000 0.000 0
274 CONST_12 C13 C12 C9 C8 0.000 0.000 0
274 CONST_13 C11 C13 N2 C15 180.000 0.000 0
274 CONST_14 C13 N2 C15 C14 0.000 0.000 0
274 CONST_15 N2 C15 C14 C16 180.000 0.000 0
274 CONST_16 C15 C14 C12 C13 0.000 0.000 0
274 CONST_17 C15 C14 C16 C17 0.138 0.000 0
274 var_5 C14 C16 C17 N3 91.668 20.000 1
274 CONST_18 C16 C17 C18 C21 0.000 0.000 0
274 var_6 C17 C18 C21 H211 40.043 20.000 1
274 CONST_19 C16 C17 N3 C20 180.000 0.000 0
274 CONST_20 C17 N3 C20 C19 0.000 0.000 0
274 var_7 N3 C20 C23 H231 43.266 20.000 1
274 CONST_21 N3 C20 C19 C22 180.000 0.000 0
274 CONST_22 C20 C19 C18 C17 0.000 0.000 0
274 var_8 C20 C19 C22 N4 -90.047 20.000 1
274 CONST_23 C19 C22 N4 C25 0.000 0.000 0
274 var_9 C22 N4 C24 C27 120.000 20.000 1
274 var_10 N4 C24 C27 N5 60.000 20.000 3
274 var_11 C22 N4 C25 C26 -120.000 20.000 1
274 var_12 N4 C25 C26 N5 -60.000 20.000 3
274 var_13 C25 C26 N5 C27 60.000 20.000 1
274 var_14 C26 N5 C28 H281 58.462 20.000 1
274 var_15 C26 N5 C27 C24 -60.000 20.000 1
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
274 chir_01 S1 C8 O1 O2 negativ
274 chir_02 N1 S1 C7 C3 negativ
274 chir_03 N5 C27 C28 C26 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
274 plan-1 C22 0.020
274 plan-1 O4 0.020
274 plan-1 C19 0.020
274 plan-1 N4 0.020
274 plan-2 C19 0.020
274 plan-2 C22 0.020
274 plan-2 C18 0.020
274 plan-2 C20 0.020
274 plan-2 N3 0.020
274 plan-2 C17 0.020
274 plan-2 C21 0.020
274 plan-2 C23 0.020
274 plan-2 H3 0.020
274 plan-2 C16 0.020
274 plan-2 H16 0.020
274 plan-3 C16 0.020
274 plan-3 C17 0.020
274 plan-3 C14 0.020
274 plan-3 H16 0.020
274 plan-3 C12 0.020
274 plan-3 C15 0.020
274 plan-3 N2 0.020
274 plan-3 C9 0.020
274 plan-3 C13 0.020
274 plan-3 C11 0.020
274 plan-3 C10 0.020
274 plan-3 C8 0.020
274 plan-3 H9 0.020
274 plan-3 O3 0.020
274 plan-3 H2 0.020
274 plan-3 H11 0.020
274 plan-3 H10 0.020
274 plan-3 S1 0.020
274 plan-4 C3 0.020
274 plan-4 N1 0.020
274 plan-4 C1 0.020
274 plan-4 C6 0.020
274 plan-4 C2 0.020
274 plan-4 C4 0.020
274 plan-4 C5 0.020
274 plan-4 H1 0.020
274 plan-4 CL1 0.020
274 plan-4 H4 0.020
274 plan-4 H5 0.020
274 plan-4 H6 0.020
274 plan-5 N4 0.020
274 plan-5 C22 0.020
274 plan-5 C24 0.020
274 plan-5 C25 0.020
# ------------------------------------------------------
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