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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
I11 I11 '[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRI' non-polymer 68 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I11
#
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
I11 O41 O O 0.000 0.000 0.000 0.000
I11 C34 C C 0.000 -0.819 0.087 -0.890
I11 N35 N N 0.000 -0.419 0.345 -2.151
I11 C40 C CH2 0.000 -1.400 0.476 -3.237
I11 H401 H H 0.000 -1.403 1.503 -3.607
I11 H402 H H 0.000 -2.395 0.222 -2.865
I11 C39 C CH2 0.000 -1.021 -0.475 -4.370
I11 H391 H H 0.000 -1.687 -0.314 -5.220
I11 H392 H H 0.000 -1.115 -1.507 -4.026
I11 C38 C CH2 0.000 0.425 -0.207 -4.794
I11 H381 H H 0.000 0.522 0.832 -5.117
I11 H382 H H 0.000 0.690 -0.870 -5.621
I11 C37 C CH2 0.000 1.362 -0.464 -3.611
I11 H371 H H 0.000 2.396 -0.297 -3.921
I11 H372 H H 0.000 1.247 -1.496 -3.273
I11 C36 C CH2 0.000 1.008 0.493 -2.468
I11 H362 H H 0.000 1.210 1.522 -2.773
I11 H361 H H 0.000 1.606 0.252 -1.587
I11 C24 C CH1 0.000 -2.284 -0.094 -0.587
I11 H24 H H 0.000 -2.873 0.613 -1.188
I11 C25 C CH2 0.000 -2.703 -1.525 -0.928
I11 H251 H H 0.000 -2.182 -2.223 -0.270
I11 H252 H H 0.000 -2.442 -1.742 -1.966
I11 C26 C CH2 0.000 -4.213 -1.674 -0.739
I11 H261 H H 0.000 -4.733 -0.974 -1.397
I11 H262 H H 0.000 -4.472 -1.456 0.299
I11 N27 N NH1 0.000 -4.614 -3.044 -1.066
I11 H27 H H 0.000 -3.921 -3.716 -1.362
I11 C28 C CR6 0.000 -5.950 -3.421 -0.968
I11 C33 C CR16 0.000 -6.922 -2.510 -0.554
I11 H33 H H 0.000 -6.649 -1.494 -0.298
I11 C32 C CR16 0.000 -8.236 -2.921 -0.476
I11 H32 H H 0.000 -8.999 -2.218 -0.165
I11 N31 N NR16 1.000 -8.576 -4.160 -0.776
I11 H31 H H 0.000 -9.575 -4.441 -0.703
I11 C30 C CR16 0.000 -7.686 -5.053 -1.165
I11 H30 H H 0.000 -8.007 -6.061 -1.401
I11 C29 C CR16 0.000 -6.353 -4.721 -1.274
I11 H29 H H 0.000 -5.627 -5.459 -1.594
I11 N23 N NH1 0.000 -2.522 0.158 0.836
I11 H23 H H 0.000 -2.539 -0.612 1.490
I11 C22 C C 0.000 -2.720 1.417 1.273
I11 O42 O O 0.000 -2.699 2.342 0.489
I11 C21 C CH2 0.000 -2.971 1.676 2.736
I11 H211 H H 0.000 -2.116 1.328 3.319
I11 H212 H H 0.000 -3.868 1.138 3.051
I11 N20 N NH1 0.000 -3.160 3.113 2.953
I11 H20 H H 0.000 -2.890 3.771 2.237
I11 S19 S ST 0.000 -3.816 3.657 4.373
I11 O43 O OS 0.000 -3.791 5.069 4.210
I11 O44 O OS 0.000 -3.031 2.997 5.357
I11 C3 C CH1 0.000 -5.508 3.008 4.322
I11 H3 H H 0.000 -5.478 1.910 4.268
I11 C2 C CH2 0.000 -6.258 3.436 5.585
I11 H22 H H 0.000 -6.287 4.527 5.639
I11 H21 H H 0.000 -5.743 3.044 6.464
I11 C4 C CH2 0.000 -6.230 3.559 3.090
I11 H41 H H 0.000 -5.694 3.253 2.189
I11 H42 H H 0.000 -6.258 4.649 3.143
I11 C5 C CH2 0.000 -7.657 3.011 3.047
I11 H51 H H 0.000 -7.627 1.921 2.992
I11 H52 H H 0.000 -8.170 3.405 2.167
I11 C6 C CH2 0.000 -8.407 3.440 4.310
I11 H61 H H 0.000 -9.426 3.049 4.278
I11 H62 H H 0.000 -8.438 4.530 4.362
I11 C1 C CH2 0.000 -7.686 2.889 5.542
I11 H12 H H 0.000 -7.657 1.798 5.488
I11 H11 H H 0.000 -8.222 3.194 6.443
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
I11 O41 n/a C34 START
I11 C34 O41 C24 .
I11 N35 C34 C40 .
I11 C40 N35 C39 .
I11 H401 C40 . .
I11 H402 C40 . .
I11 C39 C40 C38 .
I11 H391 C39 . .
I11 H392 C39 . .
I11 C38 C39 C37 .
I11 H381 C38 . .
I11 H382 C38 . .
I11 C37 C38 C36 .
I11 H371 C37 . .
I11 H372 C37 . .
I11 C36 C37 H361 .
I11 H362 C36 . .
I11 H361 C36 . .
I11 C24 C34 N23 .
I11 H24 C24 . .
I11 C25 C24 C26 .
I11 H251 C25 . .
I11 H252 C25 . .
I11 C26 C25 N27 .
I11 H261 C26 . .
I11 H262 C26 . .
I11 N27 C26 C28 .
I11 H27 N27 . .
I11 C28 N27 C33 .
I11 C33 C28 C32 .
I11 H33 C33 . .
I11 C32 C33 N31 .
I11 H32 C32 . .
I11 N31 C32 C30 .
I11 H31 N31 . .
I11 C30 N31 C29 .
I11 H30 C30 . .
I11 C29 C30 H29 .
I11 H29 C29 . .
I11 N23 C24 C22 .
I11 H23 N23 . .
I11 C22 N23 C21 .
I11 O42 C22 . .
I11 C21 C22 N20 .
I11 H211 C21 . .
I11 H212 C21 . .
I11 N20 C21 S19 .
I11 H20 N20 . .
I11 S19 N20 C3 .
I11 O43 S19 . .
I11 O44 S19 . .
I11 C3 S19 C4 .
I11 H3 C3 . .
I11 C2 C3 H21 .
I11 H22 C2 . .
I11 H21 C2 . .
I11 C4 C3 C5 .
I11 H41 C4 . .
I11 H42 C4 . .
I11 C5 C4 C6 .
I11 H51 C5 . .
I11 H52 C5 . .
I11 C6 C5 C1 .
I11 H61 C6 . .
I11 H62 C6 . .
I11 C1 C6 H11 .
I11 H12 C1 . .
I11 H11 C1 . END
I11 C1 C2 . ADD
I11 C28 C29 . ADD
I11 N35 C36 . 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
I11 C1 C2 single 1.524 0.020
I11 C1 C6 single 1.524 0.020
I11 H11 C1 single 1.092 0.020
I11 H12 C1 single 1.092 0.020
I11 C2 C3 single 1.524 0.020
I11 H21 C2 single 1.092 0.020
I11 H22 C2 single 1.092 0.020
I11 C4 C3 single 1.524 0.020
I11 C3 S19 single 1.665 0.020
I11 H3 C3 single 1.099 0.020
I11 C5 C4 single 1.524 0.020
I11 H41 C4 single 1.092 0.020
I11 H42 C4 single 1.092 0.020
I11 C6 C5 single 1.524 0.020
I11 H51 C5 single 1.092 0.020
I11 H52 C5 single 1.092 0.020
I11 H61 C6 single 1.092 0.020
I11 H62 C6 single 1.092 0.020
I11 O43 S19 double 1.436 0.020
I11 O44 S19 double 1.436 0.020
I11 S19 N20 single 1.600 0.020
I11 N20 C21 single 1.450 0.020
I11 H20 N20 single 1.010 0.020
I11 C21 C22 single 1.510 0.020
I11 H211 C21 single 1.092 0.020
I11 H212 C21 single 1.092 0.020
I11 O42 C22 double 1.220 0.020
I11 C22 N23 single 1.330 0.020
I11 N23 C24 single 1.450 0.020
I11 H23 N23 single 1.010 0.020
I11 C25 C24 single 1.524 0.020
I11 C24 C34 single 1.500 0.020
I11 H24 C24 single 1.099 0.020
I11 C26 C25 single 1.524 0.020
I11 H251 C25 single 1.092 0.020
I11 H252 C25 single 1.092 0.020
I11 N27 C26 single 1.450 0.020
I11 H261 C26 single 1.092 0.020
I11 H262 C26 single 1.092 0.020
I11 C28 N27 single 1.350 0.020
I11 H27 N27 single 1.010 0.020
I11 C28 C29 double 1.390 0.020
I11 C33 C28 single 1.390 0.020
I11 C29 C30 single 1.390 0.020
I11 H29 C29 single 1.083 0.020
I11 C30 N31 double 1.337 0.020
I11 H30 C30 single 1.083 0.020
I11 N31 C32 single 1.337 0.020
I11 H31 N31 single 1.040 0.020
I11 C32 C33 double 1.390 0.020
I11 H32 C32 single 1.083 0.020
I11 H33 C33 single 1.083 0.020
I11 C34 O41 double 1.220 0.020
I11 N35 C34 single 1.330 0.020
I11 N35 C36 single 1.455 0.020
I11 C40 N35 single 1.455 0.020
I11 C36 C37 single 1.524 0.020
I11 H361 C36 single 1.092 0.020
I11 H362 C36 single 1.092 0.020
I11 C37 C38 single 1.524 0.020
I11 H371 C37 single 1.092 0.020
I11 H372 C37 single 1.092 0.020
I11 C38 C39 single 1.524 0.020
I11 H381 C38 single 1.092 0.020
I11 H382 C38 single 1.092 0.020
I11 C39 C40 single 1.524 0.020
I11 H391 C39 single 1.092 0.020
I11 H392 C39 single 1.092 0.020
I11 H401 C40 single 1.092 0.020
I11 H402 C40 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
I11 O41 C34 N35 123.000 3.000
I11 O41 C34 C24 120.500 3.000
I11 N35 C34 C24 116.500 3.000
I11 C34 N35 C40 127.000 3.000
I11 C34 N35 C36 127.000 3.000
I11 C40 N35 C36 120.000 3.000
I11 N35 C40 H401 109.470 3.000
I11 N35 C40 H402 109.470 3.000
I11 N35 C40 C39 105.000 3.000
I11 H401 C40 H402 107.900 3.000
I11 H401 C40 C39 109.470 3.000
I11 H402 C40 C39 109.470 3.000
I11 C40 C39 H391 109.470 3.000
I11 C40 C39 H392 109.470 3.000
I11 C40 C39 C38 111.000 3.000
I11 H391 C39 H392 107.900 3.000
I11 H391 C39 C38 109.470 3.000
I11 H392 C39 C38 109.470 3.000
I11 C39 C38 H381 109.470 3.000
I11 C39 C38 H382 109.470 3.000
I11 C39 C38 C37 111.000 3.000
I11 H381 C38 H382 107.900 3.000
I11 H381 C38 C37 109.470 3.000
I11 H382 C38 C37 109.470 3.000
I11 C38 C37 H371 109.470 3.000
I11 C38 C37 H372 109.470 3.000
I11 C38 C37 C36 111.000 3.000
I11 H371 C37 H372 107.900 3.000
I11 H371 C37 C36 109.470 3.000
I11 H372 C37 C36 109.470 3.000
I11 C37 C36 H362 109.470 3.000
I11 C37 C36 H361 109.470 3.000
I11 C37 C36 N35 105.000 3.000
I11 H362 C36 H361 107.900 3.000
I11 H362 C36 N35 109.470 3.000
I11 H361 C36 N35 109.470 3.000
I11 C34 C24 H24 108.810 3.000
I11 C34 C24 C25 109.470 3.000
I11 C34 C24 N23 111.600 3.000
I11 H24 C24 C25 108.340 3.000
I11 H24 C24 N23 108.550 3.000
I11 C25 C24 N23 110.000 3.000
I11 C24 C25 H251 109.470 3.000
I11 C24 C25 H252 109.470 3.000
I11 C24 C25 C26 111.000 3.000
I11 H251 C25 H252 107.900 3.000
I11 H251 C25 C26 109.470 3.000
I11 H252 C25 C26 109.470 3.000
I11 C25 C26 H261 109.470 3.000
I11 C25 C26 H262 109.470 3.000
I11 C25 C26 N27 112.000 3.000
I11 H261 C26 H262 107.900 3.000
I11 H261 C26 N27 109.470 3.000
I11 H262 C26 N27 109.470 3.000
I11 C26 N27 H27 118.500 3.000
I11 C26 N27 C28 120.000 3.000
I11 H27 N27 C28 120.000 3.000
I11 N27 C28 C33 120.000 3.000
I11 N27 C28 C29 120.000 3.000
I11 C33 C28 C29 120.000 3.000
I11 C28 C33 H33 120.000 3.000
I11 C28 C33 C32 120.000 3.000
I11 H33 C33 C32 120.000 3.000
I11 C33 C32 H32 120.000 3.000
I11 C33 C32 N31 120.000 3.000
I11 H32 C32 N31 120.000 3.000
I11 C32 N31 H31 120.000 3.000
I11 C32 N31 C30 120.000 3.000
I11 H31 N31 C30 120.000 3.000
I11 N31 C30 H30 120.000 3.000
I11 N31 C30 C29 120.000 3.000
I11 H30 C30 C29 120.000 3.000
I11 C30 C29 H29 120.000 3.000
I11 C30 C29 C28 120.000 3.000
I11 H29 C29 C28 120.000 3.000
I11 C24 N23 H23 118.500 3.000
I11 C24 N23 C22 121.500 3.000
I11 H23 N23 C22 120.000 3.000
I11 N23 C22 O42 123.000 3.000
I11 N23 C22 C21 116.500 3.000
I11 O42 C22 C21 120.500 3.000
I11 C22 C21 H211 109.470 3.000
I11 C22 C21 H212 109.470 3.000
I11 C22 C21 N20 111.600 3.000
I11 H211 C21 H212 107.900 3.000
I11 H211 C21 N20 109.470 3.000
I11 H212 C21 N20 109.470 3.000
I11 C21 N20 H20 118.500 3.000
I11 C21 N20 S19 120.000 3.000
I11 H20 N20 S19 120.000 3.000
I11 N20 S19 O43 109.500 3.000
I11 N20 S19 O44 109.500 3.000
I11 N20 S19 C3 109.500 3.000
I11 O43 S19 O44 109.500 3.000
I11 O43 S19 C3 109.500 3.000
I11 O44 S19 C3 109.500 3.000
I11 S19 C3 H3 109.500 3.000
I11 S19 C3 C2 109.500 3.000
I11 S19 C3 C4 109.500 3.000
I11 H3 C3 C2 108.340 3.000
I11 H3 C3 C4 108.340 3.000
I11 C2 C3 C4 109.470 3.000
I11 C3 C2 H22 109.470 3.000
I11 C3 C2 H21 109.470 3.000
I11 C3 C2 C1 111.000 3.000
I11 H22 C2 H21 107.900 3.000
I11 H22 C2 C1 109.470 3.000
I11 H21 C2 C1 109.470 3.000
I11 C3 C4 H41 109.470 3.000
I11 C3 C4 H42 109.470 3.000
I11 C3 C4 C5 111.000 3.000
I11 H41 C4 H42 107.900 3.000
I11 H41 C4 C5 109.470 3.000
I11 H42 C4 C5 109.470 3.000
I11 C4 C5 H51 109.470 3.000
I11 C4 C5 H52 109.470 3.000
I11 C4 C5 C6 111.000 3.000
I11 H51 C5 H52 107.900 3.000
I11 H51 C5 C6 109.470 3.000
I11 H52 C5 C6 109.470 3.000
I11 C5 C6 H61 109.470 3.000
I11 C5 C6 H62 109.470 3.000
I11 C5 C6 C1 111.000 3.000
I11 H61 C6 H62 107.900 3.000
I11 H61 C6 C1 109.470 3.000
I11 H62 C6 C1 109.470 3.000
I11 C6 C1 H12 109.470 3.000
I11 C6 C1 H11 109.470 3.000
I11 C6 C1 C2 111.000 3.000
I11 H12 C1 H11 107.900 3.000
I11 H12 C1 C2 109.470 3.000
I11 H11 C1 C2 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
I11 CONST_1 O41 C34 N35 C40 180.000 0.000 0
I11 var_1 C34 N35 C36 C37 120.000 20.000 1
I11 var_2 C34 N35 C40 C39 -120.000 20.000 1
I11 var_3 N35 C40 C39 C38 -60.000 20.000 3
I11 var_4 C40 C39 C38 C37 60.000 20.000 3
I11 var_5 C39 C38 C37 C36 -60.000 20.000 3
I11 var_6 C38 C37 C36 N35 60.000 20.000 3
I11 var_7 O41 C34 C24 N23 21.914 20.000 3
I11 var_8 C34 C24 C25 C26 -175.007 20.000 3
I11 var_9 C24 C25 C26 N27 179.994 20.000 3
I11 var_10 C25 C26 N27 C28 -179.984 20.000 3
I11 var_11 C26 N27 C28 C33 -0.286 20.000 1
I11 CONST_2 N27 C28 C29 C30 180.000 0.000 0
I11 CONST_3 N27 C28 C33 C32 180.000 0.000 0
I11 CONST_4 C28 C33 C32 N31 0.000 0.000 0
I11 CONST_5 C33 C32 N31 C30 0.000 0.000 0
I11 CONST_6 C32 N31 C30 C29 0.000 0.000 0
I11 CONST_7 N31 C30 C29 C28 0.000 0.000 0
I11 var_12 C34 C24 N23 C22 85.001 20.000 3
I11 CONST_8 C24 N23 C22 C21 180.000 0.000 0
I11 var_13 N23 C22 C21 N20 -179.718 20.000 3
I11 var_14 C22 C21 N20 S19 164.908 20.000 3
I11 var_15 C21 N20 S19 C3 -65.568 20.000 1
I11 var_16 N20 S19 C3 C4 -59.821 20.000 1
I11 var_17 S19 C3 C2 C1 180.000 20.000 3
I11 var_18 S19 C3 C4 C5 180.000 20.000 3
I11 var_19 C3 C4 C5 C6 60.000 20.000 3
I11 var_20 C4 C5 C6 C1 -60.000 20.000 3
I11 var_21 C5 C6 C1 C2 60.000 20.000 3
I11 var_22 C6 C1 C2 C3 -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
I11 chir_01 C3 C2 C4 S19 negativ
I11 chir_02 S19 C3 O43 O44 negativ
I11 chir_03 C24 N23 C25 C34 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
I11 plan-1 N20 0.020
I11 plan-1 S19 0.020
I11 plan-1 C21 0.020
I11 plan-1 H20 0.020
I11 plan-2 C22 0.020
I11 plan-2 C21 0.020
I11 plan-2 O42 0.020
I11 plan-2 N23 0.020
I11 plan-2 H23 0.020
I11 plan-3 N23 0.020
I11 plan-3 C22 0.020
I11 plan-3 C24 0.020
I11 plan-3 H23 0.020
I11 plan-4 N27 0.020
I11 plan-4 C26 0.020
I11 plan-4 C28 0.020
I11 plan-4 H27 0.020
I11 plan-5 C28 0.020
I11 plan-5 N27 0.020
I11 plan-5 C29 0.020
I11 plan-5 C33 0.020
I11 plan-5 C30 0.020
I11 plan-5 N31 0.020
I11 plan-5 C32 0.020
I11 plan-5 H29 0.020
I11 plan-5 H30 0.020
I11 plan-5 H31 0.020
I11 plan-5 H32 0.020
I11 plan-5 H33 0.020
I11 plan-5 H27 0.020
I11 plan-6 C34 0.020
I11 plan-6 C24 0.020
I11 plan-6 O41 0.020
I11 plan-6 N35 0.020
I11 plan-7 N35 0.020
I11 plan-7 C34 0.020
I11 plan-7 C36 0.020
I11 plan-7 C40 0.020
# ------------------------------------------------------
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