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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
R23 R23 '"METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-' non-polymer 64 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R23
#
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
R23 CL31 CL CL 0.000 0.000 0.000 0.000
R23 C4F C CR6 0.000 -1.380 0.086 -1.049
R23 C5F C CR16 0.000 -1.785 -1.036 -1.751
R23 H5F H H 0.000 -1.241 -1.966 -1.646
R23 C6F C CR16 0.000 -2.882 -0.969 -2.586
R23 H6F H H 0.000 -3.198 -1.847 -3.135
R23 C3F C CR16 0.000 -2.074 1.275 -1.183
R23 H3F H H 0.000 -1.758 2.151 -0.630
R23 C2F C CR16 0.000 -3.169 1.346 -2.022
R23 H2F H H 0.000 -3.707 2.280 -2.133
R23 C1F C CR6 0.000 -3.579 0.221 -2.722
R23 O3 O O2 0.000 -4.659 0.288 -3.544
R23 C1 C C 0.000 -5.898 0.113 -3.045
R23 O2 O O 0.000 -6.045 -0.197 -1.879
R23 N4 N N 0.000 -6.975 0.283 -3.838
R23 C1A C CH3 0.000 -6.798 0.657 -5.243
R23 H1A3 H H 0.000 -7.220 -0.090 -5.865
R23 H1A2 H H 0.000 -7.280 1.582 -5.427
R23 H1A1 H H 0.000 -5.764 0.750 -5.458
R23 C1B C CH1 0.000 -8.322 0.092 -3.295
R23 H1B H H 0.000 -9.064 0.272 -4.085
R23 C2B C CH2 0.000 -8.465 -1.341 -2.777
R23 H2B1 H H 0.000 -7.726 -1.519 -1.993
R23 H2B2 H H 0.000 -8.300 -2.042 -3.598
R23 C3B C CH2 0.000 -9.871 -1.540 -2.210
R23 H3B2 H H 0.000 -9.973 -2.563 -1.842
R23 H3B1 H H 0.000 -10.608 -1.362 -2.995
R23 C6B C CH2 0.000 -8.552 1.075 -2.144
R23 H6B1 H H 0.000 -8.449 2.097 -2.513
R23 H6B2 H H 0.000 -7.813 0.896 -1.360
R23 C5B C CH2 0.000 -9.957 0.876 -1.577
R23 H5B1 H H 0.000 -10.695 1.057 -2.361
R23 H5B2 H H 0.000 -10.121 1.578 -0.756
R23 C4B C CH1 0.000 -10.101 -0.557 -1.060
R23 H4B H H 0.000 -9.358 -0.737 -0.270
R23 C1C C CR6 0.000 -11.486 -0.753 -0.501
R23 C2C C CR16 0.000 -11.654 -1.106 0.824
R23 H2C H H 0.000 -10.789 -1.241 1.462
R23 C3C C CR16 0.000 -12.924 -1.287 1.337
R23 H3C H H 0.000 -13.055 -1.565 2.375
R23 C6C C CR16 0.000 -12.591 -0.573 -1.313
R23 H6C H H 0.000 -12.461 -0.289 -2.350
R23 C5C C CR16 0.000 -13.862 -0.757 -0.802
R23 H5C H H 0.000 -14.727 -0.622 -1.439
R23 C4C C CR6 0.000 -14.029 -1.112 0.523
R23 C1D C CH2 0.000 -15.415 -1.309 1.082
R23 H1D1 H H 0.000 -15.382 -2.052 1.882
R23 H1D2 H H 0.000 -16.080 -1.659 0.290
R23 N1E N NT 0.000 -15.913 -0.034 1.616
R23 C6E C CH2 0.000 -17.258 -0.293 2.141
R23 H6E1 H H 0.000 -17.198 -1.047 2.929
R23 H6E2 H H 0.000 -17.895 -0.662 1.334
R23 C5E C CH2 0.000 -17.849 0.997 2.711
R23 H5E2 H H 0.000 -17.199 1.379 3.501
R23 H5E1 H H 0.000 -18.840 0.794 3.123
R23 C2E C CH2 0.000 -16.059 0.872 0.474
R23 H2E1 H H 0.000 -16.761 0.440 -0.242
R23 H2E2 H H 0.000 -15.087 1.005 -0.007
R23 C3E C CH2 0.000 -16.584 2.227 0.951
R23 H3E1 H H 0.000 -16.668 2.907 0.100
R23 H3E2 H H 0.000 -15.894 2.649 1.685
R23 C4E C CH2 0.000 -17.962 2.036 1.592
R23 H4E2 H H 0.000 -18.673 1.687 0.840
R23 H4E1 H H 0.000 -18.310 2.984 2.008
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
R23 CL31 n/a C4F START
R23 C4F CL31 C3F .
R23 C5F C4F C6F .
R23 H5F C5F . .
R23 C6F C5F H6F .
R23 H6F C6F . .
R23 C3F C4F C2F .
R23 H3F C3F . .
R23 C2F C3F C1F .
R23 H2F C2F . .
R23 C1F C2F O3 .
R23 O3 C1F C1 .
R23 C1 O3 N4 .
R23 O2 C1 . .
R23 N4 C1 C1B .
R23 C1A N4 H1A1 .
R23 H1A3 C1A . .
R23 H1A2 C1A . .
R23 H1A1 C1A . .
R23 C1B N4 C6B .
R23 H1B C1B . .
R23 C2B C1B C3B .
R23 H2B1 C2B . .
R23 H2B2 C2B . .
R23 C3B C2B H3B1 .
R23 H3B2 C3B . .
R23 H3B1 C3B . .
R23 C6B C1B C5B .
R23 H6B1 C6B . .
R23 H6B2 C6B . .
R23 C5B C6B C4B .
R23 H5B1 C5B . .
R23 H5B2 C5B . .
R23 C4B C5B C1C .
R23 H4B C4B . .
R23 C1C C4B C6C .
R23 C2C C1C C3C .
R23 H2C C2C . .
R23 C3C C2C H3C .
R23 H3C C3C . .
R23 C6C C1C C5C .
R23 H6C C6C . .
R23 C5C C6C C4C .
R23 H5C C5C . .
R23 C4C C5C C1D .
R23 C1D C4C N1E .
R23 H1D1 C1D . .
R23 H1D2 C1D . .
R23 N1E C1D C2E .
R23 C6E N1E C5E .
R23 H6E1 C6E . .
R23 H6E2 C6E . .
R23 C5E C6E H5E1 .
R23 H5E2 C5E . .
R23 H5E1 C5E . .
R23 C2E N1E C3E .
R23 H2E1 C2E . .
R23 H2E2 C2E . .
R23 C3E C2E C4E .
R23 H3E1 C3E . .
R23 H3E2 C3E . .
R23 C4E C3E H4E1 .
R23 H4E2 C4E . .
R23 H4E1 C4E . END
R23 C4E C5E . ADD
R23 C4C C3C . ADD
R23 C4B C3B . ADD
R23 C1F C6F . 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
R23 C4E C5E single 1.524 0.020
R23 C4E C3E single 1.524 0.020
R23 H4E1 C4E single 1.092 0.020
R23 H4E2 C4E single 1.092 0.020
R23 C5E C6E single 1.524 0.020
R23 H5E1 C5E single 1.092 0.020
R23 H5E2 C5E single 1.092 0.020
R23 C6E N1E single 1.469 0.020
R23 H6E1 C6E single 1.092 0.020
R23 H6E2 C6E single 1.092 0.020
R23 C2E N1E single 1.469 0.020
R23 N1E C1D single 1.469 0.020
R23 C3E C2E single 1.524 0.020
R23 H2E1 C2E single 1.092 0.020
R23 H2E2 C2E single 1.092 0.020
R23 H3E1 C3E single 1.092 0.020
R23 H3E2 C3E single 1.092 0.020
R23 C1D C4C single 1.511 0.020
R23 H1D1 C1D single 1.092 0.020
R23 H1D2 C1D single 1.092 0.020
R23 C4C C3C double 1.390 0.020
R23 C4C C5C single 1.390 0.020
R23 C3C C2C single 1.390 0.020
R23 H3C C3C single 1.083 0.020
R23 C2C C1C double 1.390 0.020
R23 H2C C2C single 1.083 0.020
R23 C6C C1C single 1.390 0.020
R23 C1C C4B single 1.480 0.020
R23 C5C C6C double 1.390 0.020
R23 H6C C6C single 1.083 0.020
R23 H5C C5C single 1.083 0.020
R23 C4B C3B single 1.524 0.020
R23 C4B C5B single 1.524 0.020
R23 H4B C4B single 1.099 0.020
R23 C3B C2B single 1.524 0.020
R23 H3B1 C3B single 1.092 0.020
R23 H3B2 C3B single 1.092 0.020
R23 C2B C1B single 1.524 0.020
R23 H2B1 C2B single 1.092 0.020
R23 H2B2 C2B single 1.092 0.020
R23 C6B C1B single 1.524 0.020
R23 C1B N4 single 1.455 0.020
R23 H1B C1B single 1.099 0.020
R23 C5B C6B single 1.524 0.020
R23 H6B1 C6B single 1.092 0.020
R23 H6B2 C6B single 1.092 0.020
R23 H5B1 C5B single 1.092 0.020
R23 H5B2 C5B single 1.092 0.020
R23 N4 C1 single 1.330 0.020
R23 C1A N4 single 1.455 0.020
R23 C1 O3 single 1.454 0.020
R23 O2 C1 double 1.220 0.020
R23 O3 C1F single 1.370 0.020
R23 C1F C6F double 1.390 0.020
R23 C1F C2F single 1.390 0.020
R23 C6F C5F single 1.390 0.020
R23 H6F C6F single 1.083 0.020
R23 C5F C4F double 1.390 0.020
R23 H5F C5F single 1.083 0.020
R23 C3F C4F single 1.390 0.020
R23 C4F CL31 single 1.795 0.020
R23 C2F C3F double 1.390 0.020
R23 H3F C3F single 1.083 0.020
R23 H2F C2F single 1.083 0.020
R23 H1A1 C1A single 1.059 0.020
R23 H1A2 C1A single 1.059 0.020
R23 H1A3 C1A 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
R23 CL31 C4F C5F 120.000 3.000
R23 CL31 C4F C3F 120.000 3.000
R23 C5F C4F C3F 120.000 3.000
R23 C4F C5F H5F 120.000 3.000
R23 C4F C5F C6F 120.000 3.000
R23 H5F C5F C6F 120.000 3.000
R23 C5F C6F H6F 120.000 3.000
R23 C5F C6F C1F 120.000 3.000
R23 H6F C6F C1F 120.000 3.000
R23 C4F C3F H3F 120.000 3.000
R23 C4F C3F C2F 120.000 3.000
R23 H3F C3F C2F 120.000 3.000
R23 C3F C2F H2F 120.000 3.000
R23 C3F C2F C1F 120.000 3.000
R23 H2F C2F C1F 120.000 3.000
R23 C2F C1F O3 120.000 3.000
R23 C2F C1F C6F 120.000 3.000
R23 O3 C1F C6F 120.000 3.000
R23 C1F O3 C1 120.000 3.000
R23 O3 C1 O2 119.000 3.000
R23 O3 C1 N4 120.000 3.000
R23 O2 C1 N4 123.000 3.000
R23 C1 N4 C1A 127.000 3.000
R23 C1 N4 C1B 121.000 3.000
R23 C1A N4 C1B 120.000 3.000
R23 N4 C1A H1A3 109.470 3.000
R23 N4 C1A H1A2 109.470 3.000
R23 N4 C1A H1A1 109.470 3.000
R23 H1A3 C1A H1A2 109.470 3.000
R23 H1A3 C1A H1A1 109.470 3.000
R23 H1A2 C1A H1A1 109.470 3.000
R23 N4 C1B H1B 109.470 3.000
R23 N4 C1B C2B 105.000 3.000
R23 N4 C1B C6B 105.000 3.000
R23 H1B C1B C2B 108.340 3.000
R23 H1B C1B C6B 108.340 3.000
R23 C2B C1B C6B 109.470 3.000
R23 C1B C2B H2B1 109.470 3.000
R23 C1B C2B H2B2 109.470 3.000
R23 C1B C2B C3B 111.000 3.000
R23 H2B1 C2B H2B2 107.900 3.000
R23 H2B1 C2B C3B 109.470 3.000
R23 H2B2 C2B C3B 109.470 3.000
R23 C2B C3B H3B2 109.470 3.000
R23 C2B C3B H3B1 109.470 3.000
R23 C2B C3B C4B 111.000 3.000
R23 H3B2 C3B H3B1 107.900 3.000
R23 H3B2 C3B C4B 109.470 3.000
R23 H3B1 C3B C4B 109.470 3.000
R23 C1B C6B H6B1 109.470 3.000
R23 C1B C6B H6B2 109.470 3.000
R23 C1B C6B C5B 111.000 3.000
R23 H6B1 C6B H6B2 107.900 3.000
R23 H6B1 C6B C5B 109.470 3.000
R23 H6B2 C6B C5B 109.470 3.000
R23 C6B C5B H5B1 109.470 3.000
R23 C6B C5B H5B2 109.470 3.000
R23 C6B C5B C4B 111.000 3.000
R23 H5B1 C5B H5B2 107.900 3.000
R23 H5B1 C5B C4B 109.470 3.000
R23 H5B2 C5B C4B 109.470 3.000
R23 C5B C4B H4B 108.340 3.000
R23 C5B C4B C1C 109.470 3.000
R23 C5B C4B C3B 109.470 3.000
R23 H4B C4B C1C 109.470 3.000
R23 H4B C4B C3B 108.340 3.000
R23 C1C C4B C3B 109.470 3.000
R23 C4B C1C C2C 120.000 3.000
R23 C4B C1C C6C 120.000 3.000
R23 C2C C1C C6C 120.000 3.000
R23 C1C C2C H2C 120.000 3.000
R23 C1C C2C C3C 120.000 3.000
R23 H2C C2C C3C 120.000 3.000
R23 C2C C3C H3C 120.000 3.000
R23 C2C C3C C4C 120.000 3.000
R23 H3C C3C C4C 120.000 3.000
R23 C1C C6C H6C 120.000 3.000
R23 C1C C6C C5C 120.000 3.000
R23 H6C C6C C5C 120.000 3.000
R23 C6C C5C H5C 120.000 3.000
R23 C6C C5C C4C 120.000 3.000
R23 H5C C5C C4C 120.000 3.000
R23 C5C C4C C1D 120.000 3.000
R23 C5C C4C C3C 120.000 3.000
R23 C1D C4C C3C 120.000 3.000
R23 C4C C1D H1D1 109.470 3.000
R23 C4C C1D H1D2 109.470 3.000
R23 C4C C1D N1E 109.500 3.000
R23 H1D1 C1D H1D2 107.900 3.000
R23 H1D1 C1D N1E 109.470 3.000
R23 H1D2 C1D N1E 109.470 3.000
R23 C1D N1E C6E 109.470 3.000
R23 C1D N1E C2E 109.470 3.000
R23 C6E N1E C2E 109.470 3.000
R23 N1E C6E H6E1 109.470 3.000
R23 N1E C6E H6E2 109.470 3.000
R23 N1E C6E C5E 109.470 3.000
R23 H6E1 C6E H6E2 107.900 3.000
R23 H6E1 C6E C5E 109.470 3.000
R23 H6E2 C6E C5E 109.470 3.000
R23 C6E C5E H5E2 109.470 3.000
R23 C6E C5E H5E1 109.470 3.000
R23 C6E C5E C4E 111.000 3.000
R23 H5E2 C5E H5E1 107.900 3.000
R23 H5E2 C5E C4E 109.470 3.000
R23 H5E1 C5E C4E 109.470 3.000
R23 N1E C2E H2E1 109.470 3.000
R23 N1E C2E H2E2 109.470 3.000
R23 N1E C2E C3E 109.470 3.000
R23 H2E1 C2E H2E2 107.900 3.000
R23 H2E1 C2E C3E 109.470 3.000
R23 H2E2 C2E C3E 109.470 3.000
R23 C2E C3E H3E1 109.470 3.000
R23 C2E C3E H3E2 109.470 3.000
R23 C2E C3E C4E 111.000 3.000
R23 H3E1 C3E H3E2 107.900 3.000
R23 H3E1 C3E C4E 109.470 3.000
R23 H3E2 C3E C4E 109.470 3.000
R23 C3E C4E H4E2 109.470 3.000
R23 C3E C4E H4E1 109.470 3.000
R23 C3E C4E C5E 111.000 3.000
R23 H4E2 C4E H4E1 107.900 3.000
R23 H4E2 C4E C5E 109.470 3.000
R23 H4E1 C4E C5E 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
R23 CONST_1 CL31 C4F C5F C6F 180.000 0.000 0
R23 CONST_2 C4F C5F C6F C1F 0.000 0.000 0
R23 CONST_3 CL31 C4F C3F C2F 180.000 0.000 0
R23 CONST_4 C4F C3F C2F C1F 0.000 0.000 0
R23 CONST_5 C3F C2F C1F O3 180.000 0.000 0
R23 CONST_6 C2F C1F C6F C5F 0.000 0.000 0
R23 var_1 C2F C1F O3 C1 -85.427 20.000 1
R23 var_2 C1F O3 C1 N4 174.839 20.000 1
R23 CONST_7 O3 C1 N4 C1B 180.000 0.000 0
R23 var_3 C1 N4 C1A H1A1 -0.040 20.000 1
R23 var_4 C1 N4 C1B C6B 59.997 20.000 3
R23 var_5 N4 C1B C2B C3B 180.000 20.000 3
R23 var_6 C1B C2B C3B C4B -60.000 20.000 3
R23 var_7 N4 C1B C6B C5B 180.000 20.000 3
R23 var_8 C1B C6B C5B C4B 60.000 20.000 3
R23 var_9 C6B C5B C4B C1C 180.000 20.000 3
R23 var_10 C5B C4B C3B C2B 60.000 20.000 3
R23 var_11 C5B C4B C1C C6C 59.718 20.000 1
R23 CONST_8 C4B C1C C2C C3C 180.000 0.000 0
R23 CONST_9 C1C C2C C3C C4C 0.000 0.000 0
R23 CONST_10 C4B C1C C6C C5C 180.000 0.000 0
R23 CONST_11 C1C C6C C5C C4C 0.000 0.000 0
R23 CONST_12 C6C C5C C4C C1D 180.000 0.000 0
R23 CONST_13 C5C C4C C3C C2C 0.000 0.000 0
R23 var_12 C5C C4C C1D N1E -89.953 20.000 2
R23 var_13 C4C C1D N1E C2E 65.507 20.000 1
R23 var_14 C1D N1E C6E C5E 180.000 20.000 1
R23 var_15 N1E C6E C5E C4E 60.000 20.000 3
R23 var_16 C1D N1E C2E C3E 180.000 20.000 1
R23 var_17 N1E C2E C3E C4E -60.000 20.000 3
R23 var_18 C2E C3E C4E C5E 60.000 20.000 3
R23 var_19 C3E C4E C5E C6E -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
R23 chir_01 N1E C6E C2E C1D positiv
R23 chir_02 C4B C1C C3B C5B negativ
R23 chir_03 C1B C2B C6B N4 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
R23 plan-1 C4C 0.020
R23 plan-1 C1D 0.020
R23 plan-1 C3C 0.020
R23 plan-1 C5C 0.020
R23 plan-1 C2C 0.020
R23 plan-1 C1C 0.020
R23 plan-1 C6C 0.020
R23 plan-1 H3C 0.020
R23 plan-1 H2C 0.020
R23 plan-1 C4B 0.020
R23 plan-1 H6C 0.020
R23 plan-1 H5C 0.020
R23 plan-2 N4 0.020
R23 plan-2 C1B 0.020
R23 plan-2 C1 0.020
R23 plan-2 C1A 0.020
R23 plan-3 C1 0.020
R23 plan-3 N4 0.020
R23 plan-3 O3 0.020
R23 plan-3 O2 0.020
R23 plan-4 C1F 0.020
R23 plan-4 O3 0.020
R23 plan-4 C6F 0.020
R23 plan-4 C2F 0.020
R23 plan-4 C5F 0.020
R23 plan-4 C4F 0.020
R23 plan-4 C3F 0.020
R23 plan-4 H6F 0.020
R23 plan-4 H5F 0.020
R23 plan-4 CL31 0.020
R23 plan-4 H3F 0.020
R23 plan-4 H2F 0.020
# ------------------------------------------------------
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