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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
HT1 HT1 '2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PI' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HT1
#
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
HT1 C27 C CH3 0.000 0.000 0.000 0.000
HT1 H271 H H 0.000 0.400 -0.567 -0.802
HT1 H272 H H 0.000 0.320 1.007 -0.090
HT1 H273 H H 0.000 0.349 -0.398 0.919
HT1 C26 C CH2 0.000 -1.528 -0.060 -0.039
HT1 H261 H H 0.000 -1.854 -1.098 0.054
HT1 H262 H H 0.000 -1.884 0.349 -0.987
HT1 O1 O O2 0.000 -2.062 0.707 1.042
HT1 C1 C CR6 0.000 -3.414 0.617 0.958
HT1 C6 C CR16 0.000 -3.997 -0.121 -0.065
HT1 H6 H H 0.000 -3.372 -0.621 -0.795
HT1 C5 C CR16 0.000 -5.369 -0.218 -0.152
HT1 H5 H H 0.000 -5.822 -0.802 -0.943
HT1 C4 C CR6 0.000 -6.173 0.436 0.781
HT1 C3 C CR16 0.000 -5.585 1.183 1.804
HT1 H3 H H 0.000 -6.206 1.692 2.531
HT1 C2 C CR16 0.000 -4.211 1.271 1.887
HT1 H2 H H 0.000 -3.754 1.851 2.679
HT1 C7 C CR5 0.000 -7.644 0.340 0.688
HT1 N2 N NRD5 0.000 -8.458 0.207 1.709
HT1 C9 C CR56 0.000 -9.733 0.152 1.272
HT1 C10 C CR16 0.000 -10.964 0.021 1.927
HT1 H10 H H 0.000 -10.998 -0.054 3.007
HT1 C11 C CR16 0.000 -12.121 -0.012 1.206
HT1 H11 H H 0.000 -13.070 -0.115 1.718
HT1 C12 C CR6 0.000 -12.092 0.086 -0.190
HT1 C13 C CR16 0.000 -10.876 0.218 -0.857
HT1 H13 H H 0.000 -10.853 0.295 -1.937
HT1 C8 C CR56 0.000 -9.698 0.251 -0.132
HT1 N1 N NR15 0.000 -8.364 0.369 -0.475
HT1 HN1 H H 0.000 -7.980 0.463 -1.437
HT1 C14 C CR5 0.000 -13.354 0.049 -0.958
HT1 N4 N NRD5 0.000 -13.623 0.794 -2.001
HT1 C16 C CR56 0.000 -14.864 0.501 -2.462
HT1 C17 C CR16 0.000 -15.630 0.986 -3.527
HT1 H17 H H 0.000 -15.230 1.755 -4.176
HT1 C18 C CR16 0.000 -16.884 0.491 -3.747
HT1 H18 H H 0.000 -17.473 0.870 -4.573
HT1 C19 C CR6 0.000 -17.411 -0.496 -2.918
HT1 C20 C CR16 0.000 -16.668 -0.990 -1.860
HT1 H20 H H 0.000 -17.080 -1.759 -1.218
HT1 C15 C CR56 0.000 -15.394 -0.496 -1.624
HT1 N3 N NR15 0.000 -14.420 -0.765 -0.681
HT1 HN3 H H 0.000 -14.485 -1.457 0.093
HT1 N5 N NT 0.000 -18.697 -0.992 -3.158
HT1 C24 C CH2 0.000 -19.525 -0.588 -2.017
HT1 H241 H H 0.000 -19.462 0.495 -1.891
HT1 H242 H H 0.000 -19.159 -1.080 -1.113
HT1 C23 C CH2 0.000 -20.978 -0.991 -2.267
HT1 H231 H H 0.000 -21.579 -0.737 -1.391
HT1 H232 H H 0.000 -21.030 -2.068 -2.442
HT1 N6 N NT 0.000 -21.494 -0.278 -3.440
HT1 C25 C CH3 0.000 -22.844 -0.798 -3.693
HT1 H253 H H 0.000 -23.218 -0.385 -4.594
HT1 H252 H H 0.000 -22.806 -1.853 -3.777
HT1 H251 H H 0.000 -23.482 -0.531 -2.891
HT1 C22 C CH2 0.000 -20.665 -0.681 -4.583
HT1 H221 H H 0.000 -21.031 -0.189 -5.487
HT1 H222 H H 0.000 -20.728 -1.764 -4.710
HT1 C21 C CH2 0.000 -19.212 -0.278 -4.332
HT1 H212 H H 0.000 -19.161 0.798 -4.157
HT1 H211 H H 0.000 -18.611 -0.533 -5.208
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
HT1 C27 n/a C26 START
HT1 H271 C27 . .
HT1 H272 C27 . .
HT1 H273 C27 . .
HT1 C26 C27 O1 .
HT1 H261 C26 . .
HT1 H262 C26 . .
HT1 O1 C26 C1 .
HT1 C1 O1 C6 .
HT1 C6 C1 C5 .
HT1 H6 C6 . .
HT1 C5 C6 C4 .
HT1 H5 C5 . .
HT1 C4 C5 C7 .
HT1 C3 C4 C2 .
HT1 H3 C3 . .
HT1 C2 C3 H2 .
HT1 H2 C2 . .
HT1 C7 C4 N2 .
HT1 N2 C7 C9 .
HT1 C9 N2 C10 .
HT1 C10 C9 C11 .
HT1 H10 C10 . .
HT1 C11 C10 C12 .
HT1 H11 C11 . .
HT1 C12 C11 C14 .
HT1 C13 C12 C8 .
HT1 H13 C13 . .
HT1 C8 C13 N1 .
HT1 N1 C8 HN1 .
HT1 HN1 N1 . .
HT1 C14 C12 N4 .
HT1 N4 C14 C16 .
HT1 C16 N4 C17 .
HT1 C17 C16 C18 .
HT1 H17 C17 . .
HT1 C18 C17 C19 .
HT1 H18 C18 . .
HT1 C19 C18 N5 .
HT1 C20 C19 C15 .
HT1 H20 C20 . .
HT1 C15 C20 N3 .
HT1 N3 C15 HN3 .
HT1 HN3 N3 . .
HT1 N5 C19 C24 .
HT1 C24 N5 C23 .
HT1 H241 C24 . .
HT1 H242 C24 . .
HT1 C23 C24 N6 .
HT1 H231 C23 . .
HT1 H232 C23 . .
HT1 N6 C23 C22 .
HT1 C25 N6 H251 .
HT1 H253 C25 . .
HT1 H252 C25 . .
HT1 H251 C25 . .
HT1 C22 N6 C21 .
HT1 H221 C22 . .
HT1 H222 C22 . .
HT1 C21 C22 H211 .
HT1 H212 C21 . .
HT1 H211 C21 . END
HT1 C1 C2 . ADD
HT1 C7 N1 . ADD
HT1 C8 C9 . ADD
HT1 C14 N3 . ADD
HT1 C15 C16 . ADD
HT1 N5 C21 . 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
HT1 C1 O1 single 1.370 0.020
HT1 C1 C2 double 1.390 0.020
HT1 C6 C1 single 1.390 0.020
HT1 O1 C26 single 1.426 0.020
HT1 C2 C3 single 1.390 0.020
HT1 H2 C2 single 1.083 0.020
HT1 C3 C4 double 1.390 0.020
HT1 H3 C3 single 1.083 0.020
HT1 C4 C5 single 1.390 0.020
HT1 C7 C4 single 1.490 0.020
HT1 C5 C6 double 1.390 0.020
HT1 H5 C5 single 1.083 0.020
HT1 H6 C6 single 1.083 0.020
HT1 C7 N1 single 1.340 0.020
HT1 N2 C7 double 1.350 0.020
HT1 N1 C8 single 1.340 0.020
HT1 HN1 N1 single 1.040 0.020
HT1 C8 C9 double 1.490 0.020
HT1 C8 C13 single 1.390 0.020
HT1 C9 N2 single 1.350 0.020
HT1 C10 C9 single 1.390 0.020
HT1 C11 C10 double 1.390 0.020
HT1 H10 C10 single 1.083 0.020
HT1 C12 C11 single 1.390 0.020
HT1 H11 C11 single 1.083 0.020
HT1 C13 C12 double 1.390 0.020
HT1 C14 C12 single 1.490 0.020
HT1 H13 C13 single 1.083 0.020
HT1 C14 N3 single 1.340 0.020
HT1 N4 C14 double 1.350 0.020
HT1 N3 C15 single 1.340 0.020
HT1 HN3 N3 single 1.040 0.020
HT1 C15 C16 double 1.490 0.020
HT1 C15 C20 single 1.390 0.020
HT1 C16 N4 single 1.350 0.020
HT1 C17 C16 single 1.390 0.020
HT1 C18 C17 double 1.390 0.020
HT1 H17 C17 single 1.083 0.020
HT1 C19 C18 single 1.390 0.020
HT1 H18 C18 single 1.083 0.020
HT1 C20 C19 double 1.390 0.020
HT1 N5 C19 single 1.405 0.020
HT1 H20 C20 single 1.083 0.020
HT1 N5 C21 single 1.469 0.020
HT1 C24 N5 single 1.469 0.020
HT1 C21 C22 single 1.524 0.020
HT1 H211 C21 single 1.092 0.020
HT1 H212 C21 single 1.092 0.020
HT1 C22 N6 single 1.469 0.020
HT1 H221 C22 single 1.092 0.020
HT1 H222 C22 single 1.092 0.020
HT1 N6 C23 single 1.469 0.020
HT1 C25 N6 single 1.469 0.020
HT1 C23 C24 single 1.524 0.020
HT1 H231 C23 single 1.092 0.020
HT1 H232 C23 single 1.092 0.020
HT1 H241 C24 single 1.092 0.020
HT1 H242 C24 single 1.092 0.020
HT1 H251 C25 single 1.059 0.020
HT1 H252 C25 single 1.059 0.020
HT1 H253 C25 single 1.059 0.020
HT1 C26 C27 single 1.513 0.020
HT1 H261 C26 single 1.092 0.020
HT1 H262 C26 single 1.092 0.020
HT1 H271 C27 single 1.059 0.020
HT1 H272 C27 single 1.059 0.020
HT1 H273 C27 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
HT1 H271 C27 H272 109.470 3.000
HT1 H271 C27 H273 109.470 3.000
HT1 H272 C27 H273 109.470 3.000
HT1 H271 C27 C26 109.470 3.000
HT1 H272 C27 C26 109.470 3.000
HT1 H273 C27 C26 109.470 3.000
HT1 C27 C26 H261 109.470 3.000
HT1 C27 C26 H262 109.470 3.000
HT1 C27 C26 O1 109.470 3.000
HT1 H261 C26 H262 107.900 3.000
HT1 H261 C26 O1 109.470 3.000
HT1 H262 C26 O1 109.470 3.000
HT1 C26 O1 C1 120.000 3.000
HT1 O1 C1 C6 120.000 3.000
HT1 O1 C1 C2 120.000 3.000
HT1 C6 C1 C2 120.000 3.000
HT1 C1 C6 H6 120.000 3.000
HT1 C1 C6 C5 120.000 3.000
HT1 H6 C6 C5 120.000 3.000
HT1 C6 C5 H5 120.000 3.000
HT1 C6 C5 C4 120.000 3.000
HT1 H5 C5 C4 120.000 3.000
HT1 C5 C4 C3 120.000 3.000
HT1 C5 C4 C7 120.000 3.000
HT1 C3 C4 C7 120.000 3.000
HT1 C4 C3 H3 120.000 3.000
HT1 C4 C3 C2 120.000 3.000
HT1 H3 C3 C2 120.000 3.000
HT1 C3 C2 H2 120.000 3.000
HT1 C3 C2 C1 120.000 3.000
HT1 H2 C2 C1 120.000 3.000
HT1 C4 C7 N2 126.000 3.000
HT1 C4 C7 N1 108.000 3.000
HT1 N2 C7 N1 108.000 3.000
HT1 C7 N2 C9 108.000 3.000
HT1 N2 C9 C10 132.000 3.000
HT1 N2 C9 C8 108.000 3.000
HT1 C10 C9 C8 120.000 3.000
HT1 C9 C10 H10 120.000 3.000
HT1 C9 C10 C11 120.000 3.000
HT1 H10 C10 C11 120.000 3.000
HT1 C10 C11 H11 120.000 3.000
HT1 C10 C11 C12 120.000 3.000
HT1 H11 C11 C12 120.000 3.000
HT1 C11 C12 C13 120.000 3.000
HT1 C11 C12 C14 120.000 3.000
HT1 C13 C12 C14 120.000 3.000
HT1 C12 C13 H13 120.000 3.000
HT1 C12 C13 C8 120.000 3.000
HT1 H13 C13 C8 120.000 3.000
HT1 C13 C8 N1 132.000 3.000
HT1 C13 C8 C9 120.000 3.000
HT1 N1 C8 C9 108.000 3.000
HT1 C8 N1 HN1 126.000 3.000
HT1 C8 N1 C7 108.000 3.000
HT1 HN1 N1 C7 126.000 3.000
HT1 C12 C14 N4 126.000 3.000
HT1 C12 C14 N3 108.000 3.000
HT1 N4 C14 N3 108.000 3.000
HT1 C14 N4 C16 108.000 3.000
HT1 N4 C16 C17 132.000 3.000
HT1 N4 C16 C15 108.000 3.000
HT1 C17 C16 C15 120.000 3.000
HT1 C16 C17 H17 120.000 3.000
HT1 C16 C17 C18 120.000 3.000
HT1 H17 C17 C18 120.000 3.000
HT1 C17 C18 H18 120.000 3.000
HT1 C17 C18 C19 120.000 3.000
HT1 H18 C18 C19 120.000 3.000
HT1 C18 C19 C20 120.000 3.000
HT1 C18 C19 N5 120.000 3.000
HT1 C20 C19 N5 120.000 3.000
HT1 C19 C20 H20 120.000 3.000
HT1 C19 C20 C15 120.000 3.000
HT1 H20 C20 C15 120.000 3.000
HT1 C20 C15 N3 132.000 3.000
HT1 C20 C15 C16 120.000 3.000
HT1 N3 C15 C16 108.000 3.000
HT1 C15 N3 HN3 126.000 3.000
HT1 C15 N3 C14 108.000 3.000
HT1 HN3 N3 C14 126.000 3.000
HT1 C19 N5 C24 109.500 3.000
HT1 C19 N5 C21 109.500 3.000
HT1 C24 N5 C21 109.470 3.000
HT1 N5 C24 H241 109.470 3.000
HT1 N5 C24 H242 109.470 3.000
HT1 N5 C24 C23 109.470 3.000
HT1 H241 C24 H242 107.900 3.000
HT1 H241 C24 C23 109.470 3.000
HT1 H242 C24 C23 109.470 3.000
HT1 C24 C23 H231 109.470 3.000
HT1 C24 C23 H232 109.470 3.000
HT1 C24 C23 N6 109.470 3.000
HT1 H231 C23 H232 107.900 3.000
HT1 H231 C23 N6 109.470 3.000
HT1 H232 C23 N6 109.470 3.000
HT1 C23 N6 C25 109.470 3.000
HT1 C23 N6 C22 109.470 3.000
HT1 C25 N6 C22 109.470 3.000
HT1 N6 C25 H253 109.470 3.000
HT1 N6 C25 H252 109.470 3.000
HT1 N6 C25 H251 109.470 3.000
HT1 H253 C25 H252 109.470 3.000
HT1 H253 C25 H251 109.470 3.000
HT1 H252 C25 H251 109.470 3.000
HT1 N6 C22 H221 109.470 3.000
HT1 N6 C22 H222 109.470 3.000
HT1 N6 C22 C21 109.470 3.000
HT1 H221 C22 H222 107.900 3.000
HT1 H221 C22 C21 109.470 3.000
HT1 H222 C22 C21 109.470 3.000
HT1 C22 C21 H212 109.470 3.000
HT1 C22 C21 H211 109.470 3.000
HT1 C22 C21 N5 109.470 3.000
HT1 H212 C21 H211 107.900 3.000
HT1 H212 C21 N5 109.470 3.000
HT1 H211 C21 N5 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
HT1 var_1 H273 C27 C26 O1 60.057 20.000 3
HT1 var_2 C27 C26 O1 C1 -179.972 20.000 1
HT1 var_3 C26 O1 C1 C6 -0.375 20.000 1
HT1 CONST_1 O1 C1 C2 C3 180.000 0.000 0
HT1 CONST_2 O1 C1 C6 C5 180.000 0.000 0
HT1 CONST_3 C1 C6 C5 C4 0.000 0.000 0
HT1 CONST_4 C6 C5 C4 C7 180.000 0.000 0
HT1 CONST_5 C5 C4 C3 C2 0.000 0.000 0
HT1 CONST_6 C4 C3 C2 C1 0.000 0.000 0
HT1 var_4 C5 C4 C7 N2 139.955 20.000 1
HT1 CONST_7 C4 C7 N1 C8 180.000 0.000 0
HT1 CONST_8 C4 C7 N2 C9 180.000 0.000 0
HT1 CONST_9 C7 N2 C9 C10 180.000 0.000 0
HT1 CONST_10 N2 C9 C10 C11 180.000 0.000 0
HT1 CONST_11 C9 C10 C11 C12 0.000 0.000 0
HT1 CONST_12 C10 C11 C12 C14 180.000 0.000 0
HT1 CONST_13 C11 C12 C13 C8 0.000 0.000 0
HT1 CONST_14 C12 C13 C8 N1 180.000 0.000 0
HT1 CONST_15 C13 C8 C9 N2 180.000 0.000 0
HT1 CONST_16 C13 C8 N1 C7 180.000 0.000 0
HT1 var_5 C11 C12 C14 N4 139.953 20.000 1
HT1 CONST_17 C12 C14 N3 C15 180.000 0.000 0
HT1 CONST_18 C12 C14 N4 C16 180.000 0.000 0
HT1 CONST_19 C14 N4 C16 C17 180.000 0.000 0
HT1 CONST_20 N4 C16 C17 C18 180.000 0.000 0
HT1 CONST_21 C16 C17 C18 C19 0.000 0.000 0
HT1 CONST_22 C17 C18 C19 N5 180.000 0.000 0
HT1 CONST_23 C18 C19 C20 C15 0.000 0.000 0
HT1 CONST_24 C19 C20 C15 N3 180.000 0.000 0
HT1 CONST_25 C20 C15 C16 N4 180.000 0.000 0
HT1 CONST_26 C20 C15 N3 C14 180.000 0.000 0
HT1 var_6 C18 C19 N5 C24 -114.025 20.000 1
HT1 var_7 C19 N5 C21 C22 180.000 20.000 1
HT1 var_8 C19 N5 C24 C23 180.000 20.000 1
HT1 var_9 N5 C24 C23 N6 -60.000 20.000 3
HT1 var_10 C24 C23 N6 C22 60.000 20.000 1
HT1 var_11 C23 N6 C25 H251 65.961 20.000 1
HT1 var_12 C23 N6 C22 C21 -60.000 20.000 1
HT1 var_13 N6 C22 C21 N5 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
HT1 chir_01 N5 C19 C21 C24 positiv
HT1 chir_02 N6 C22 C23 C25 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
HT1 plan-1 C1 0.020
HT1 plan-1 O1 0.020
HT1 plan-1 C2 0.020
HT1 plan-1 C6 0.020
HT1 plan-1 C3 0.020
HT1 plan-1 C4 0.020
HT1 plan-1 C5 0.020
HT1 plan-1 H2 0.020
HT1 plan-1 H3 0.020
HT1 plan-1 C7 0.020
HT1 plan-1 H5 0.020
HT1 plan-1 H6 0.020
HT1 plan-2 C7 0.020
HT1 plan-2 C4 0.020
HT1 plan-2 N1 0.020
HT1 plan-2 N2 0.020
HT1 plan-2 C8 0.020
HT1 plan-2 HN1 0.020
HT1 plan-2 C9 0.020
HT1 plan-2 C13 0.020
HT1 plan-2 C10 0.020
HT1 plan-2 C11 0.020
HT1 plan-2 C12 0.020
HT1 plan-2 H10 0.020
HT1 plan-2 H11 0.020
HT1 plan-2 C14 0.020
HT1 plan-2 H13 0.020
HT1 plan-3 C14 0.020
HT1 plan-3 C12 0.020
HT1 plan-3 N3 0.020
HT1 plan-3 N4 0.020
HT1 plan-3 C15 0.020
HT1 plan-3 HN3 0.020
HT1 plan-3 C16 0.020
HT1 plan-3 C20 0.020
HT1 plan-3 C17 0.020
HT1 plan-3 C18 0.020
HT1 plan-3 C19 0.020
HT1 plan-3 H17 0.020
HT1 plan-3 H18 0.020
HT1 plan-3 N5 0.020
HT1 plan-3 H20 0.020
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