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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
INX INX '"2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)' non-polymer 77 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INX
#
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
INX O43 O O 0.000 0.000 0.000 0.000
INX C37 C C 0.000 -0.224 -1.057 -0.548
INX C38 C CH2 0.000 0.814 -2.149 -0.532
INX H381 H H 0.000 1.095 -2.398 -1.558
INX H382 H H 0.000 0.402 -3.035 -0.044
INX C39 C CH2 0.000 2.048 -1.670 0.234
INX H391 H H 0.000 1.765 -1.421 1.259
INX H392 H H 0.000 2.457 -0.784 -0.255
INX C40 C C 0.000 3.086 -2.761 0.250
INX O42 O OC -0.500 2.854 -3.852 -0.317
INX O41 O OC -0.500 4.180 -2.577 0.828
INX N22 N NH1 0.000 -1.402 -1.256 -1.171
INX HN22 H H 0.000 -1.589 -2.137 -1.628
INX C21 C CH1 0.000 -2.412 -0.194 -1.186
INX HC21 H H 0.000 -2.317 0.415 -0.277
INX C30 C CH2 0.000 -2.203 0.690 -2.417
INX H301 H H 0.000 -2.956 1.481 -2.429
INX H302 H H 0.000 -2.298 0.085 -3.321
INX C31 C CR6 0.000 -0.828 1.305 -2.365
INX C36 C CR16 0.000 -0.639 2.527 -1.746
INX HC36 H H 0.000 -1.481 3.043 -1.302
INX C35 C CR16 0.000 0.622 3.088 -1.695
INX HC35 H H 0.000 0.770 4.042 -1.204
INX C34 C CR16 0.000 1.694 2.433 -2.270
INX HC34 H H 0.000 2.683 2.874 -2.232
INX C33 C CR16 0.000 1.506 1.214 -2.893
INX HC33 H H 0.000 2.346 0.700 -3.344
INX C32 C CR16 0.000 0.245 0.650 -2.940
INX HC32 H H 0.000 0.097 -0.306 -3.428
INX C12 C C 0.000 -3.787 -0.809 -1.238
INX O20 O O 0.000 -3.910 -2.016 -1.260
INX N10 N NH1 0.000 -4.877 -0.019 -1.260
INX HN10 H H 0.000 -4.773 0.986 -1.241
INX C8 C CH1 0.000 -6.214 -0.616 -1.311
INX HC8 H H 0.000 -6.198 -1.592 -0.807
INX C11 C C 0.000 -6.628 -0.799 -2.748
INX O14 O O 0.000 -7.373 -1.707 -3.053
INX N13 N NH1 0.000 -6.172 0.045 -3.693
INX HN13 H H 0.000 -5.552 0.801 -3.439
INX C15 C CH2 0.000 -6.575 -0.133 -5.090
INX H151 H H 0.000 -7.661 -0.055 -5.168
INX H152 H H 0.000 -6.256 -1.118 -5.438
INX C16 C CH2 0.000 -5.922 0.950 -5.951
INX H161 H H 0.000 -4.836 0.872 -5.871
INX H162 H H 0.000 -6.241 1.934 -5.601
INX C17 C CH2 0.000 -6.343 0.764 -7.411
INX H171 H H 0.000 -7.429 0.841 -7.488
INX H172 H H 0.000 -6.023 -0.221 -7.758
INX C18 C CH2 0.000 -5.690 1.847 -8.272
INX H181 H H 0.000 -4.604 1.769 -8.193
INX H182 H H 0.000 -6.010 2.831 -7.922
INX C19 C CH3 0.000 -6.111 1.661 -9.731
INX H193 H H 0.000 -5.803 0.706 -10.073
INX H192 H H 0.000 -7.166 1.737 -9.811
INX H191 H H 0.000 -5.660 2.410 -10.331
INX C7 C CH2 0.000 -7.211 0.306 -0.606
INX HC71 H H 0.000 -8.208 -0.139 -0.645
INX HC72 H H 0.000 -7.228 1.276 -1.107
INX C4 C CR6 0.000 -6.797 0.488 0.831
INX C3 C CR16 0.000 -5.947 1.526 1.177
INX HC3 H H 0.000 -5.583 2.201 0.412
INX C2 C CR16 0.000 -5.559 1.704 2.490
INX HC2 H H 0.000 -4.894 2.518 2.752
INX C5 C CR16 0.000 -7.270 -0.373 1.796
INX HC5 H H 0.000 -7.941 -1.178 1.523
INX C6 C CR6 0.000 -6.882 -0.207 3.129
INX C27 C C 0.000 -7.379 -1.130 4.166
INX O29 O OC -0.500 -7.033 -0.975 5.359
INX O28 O OC -0.500 -8.147 -2.066 3.854
INX C1 C CR6 0.000 -6.022 0.843 3.474
INX O9 O O2 0.000 -5.642 1.017 4.764
INX C23 C CH2 0.000 -4.779 2.155 4.790
INX H231 H H 0.000 -5.319 3.030 4.422
INX H232 H H 0.000 -3.913 1.968 4.152
INX C24 C C 0.000 -4.319 2.405 6.205
INX O25 O OC -0.500 -4.707 1.656 7.129
INX O26 O OC -0.500 -3.551 3.360 6.453
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
INX O43 n/a C37 START
INX C37 O43 N22 .
INX C38 C37 C39 .
INX H381 C38 . .
INX H382 C38 . .
INX C39 C38 C40 .
INX H391 C39 . .
INX H392 C39 . .
INX C40 C39 O41 .
INX O42 C40 . .
INX O41 C40 . .
INX N22 C37 C21 .
INX HN22 N22 . .
INX C21 N22 C12 .
INX HC21 C21 . .
INX C30 C21 C31 .
INX H301 C30 . .
INX H302 C30 . .
INX C31 C30 C36 .
INX C36 C31 C35 .
INX HC36 C36 . .
INX C35 C36 C34 .
INX HC35 C35 . .
INX C34 C35 C33 .
INX HC34 C34 . .
INX C33 C34 C32 .
INX HC33 C33 . .
INX C32 C33 HC32 .
INX HC32 C32 . .
INX C12 C21 N10 .
INX O20 C12 . .
INX N10 C12 C8 .
INX HN10 N10 . .
INX C8 N10 C7 .
INX HC8 C8 . .
INX C11 C8 N13 .
INX O14 C11 . .
INX N13 C11 C15 .
INX HN13 N13 . .
INX C15 N13 C16 .
INX H151 C15 . .
INX H152 C15 . .
INX C16 C15 C17 .
INX H161 C16 . .
INX H162 C16 . .
INX C17 C16 C18 .
INX H171 C17 . .
INX H172 C17 . .
INX C18 C17 C19 .
INX H181 C18 . .
INX H182 C18 . .
INX C19 C18 H191 .
INX H193 C19 . .
INX H192 C19 . .
INX H191 C19 . .
INX C7 C8 C4 .
INX HC71 C7 . .
INX HC72 C7 . .
INX C4 C7 C5 .
INX C3 C4 C2 .
INX HC3 C3 . .
INX C2 C3 HC2 .
INX HC2 C2 . .
INX C5 C4 C6 .
INX HC5 C5 . .
INX C6 C5 C1 .
INX C27 C6 O28 .
INX O29 C27 . .
INX O28 C27 . .
INX C1 C6 O9 .
INX O9 C1 C23 .
INX C23 O9 C24 .
INX H231 C23 . .
INX H232 C23 . .
INX C24 C23 O26 .
INX O25 C24 . .
INX O26 C24 . END
INX C1 C2 . ADD
INX C31 C32 . 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
INX C1 C2 double 1.390 0.020
INX C1 C6 single 1.487 0.020
INX O9 C1 single 1.370 0.020
INX C2 C3 single 1.390 0.020
INX HC2 C2 single 1.083 0.020
INX C3 C4 double 1.390 0.020
INX HC3 C3 single 1.083 0.020
INX C5 C4 single 1.390 0.020
INX C4 C7 single 1.511 0.020
INX C6 C5 double 1.390 0.020
INX HC5 C5 single 1.083 0.020
INX C27 C6 single 1.500 0.020
INX C7 C8 single 1.524 0.020
INX HC71 C7 single 1.092 0.020
INX HC72 C7 single 1.092 0.020
INX C8 N10 single 1.450 0.020
INX C11 C8 single 1.500 0.020
INX HC8 C8 single 1.099 0.020
INX C23 O9 single 1.426 0.020
INX N10 C12 single 1.330 0.020
INX HN10 N10 single 1.010 0.020
INX N13 C11 single 1.330 0.020
INX O14 C11 double 1.220 0.020
INX O20 C12 double 1.220 0.020
INX C12 C21 single 1.500 0.020
INX C15 N13 single 1.450 0.020
INX HN13 N13 single 1.010 0.020
INX C16 C15 single 1.524 0.020
INX H151 C15 single 1.092 0.020
INX H152 C15 single 1.092 0.020
INX C17 C16 single 1.524 0.020
INX H161 C16 single 1.092 0.020
INX H162 C16 single 1.092 0.020
INX C18 C17 single 1.524 0.020
INX H171 C17 single 1.092 0.020
INX H172 C17 single 1.092 0.020
INX C19 C18 single 1.513 0.020
INX H181 C18 single 1.092 0.020
INX H182 C18 single 1.092 0.020
INX H191 C19 single 1.059 0.020
INX H192 C19 single 1.059 0.020
INX H193 C19 single 1.059 0.020
INX C21 N22 single 1.450 0.020
INX C30 C21 single 1.524 0.020
INX HC21 C21 single 1.099 0.020
INX N22 C37 single 1.330 0.020
INX HN22 N22 single 1.010 0.020
INX C24 C23 single 1.510 0.020
INX H231 C23 single 1.092 0.020
INX H232 C23 single 1.092 0.020
INX O25 C24 deloc 1.250 0.020
INX O26 C24 deloc 1.250 0.020
INX O28 C27 deloc 1.250 0.020
INX O29 C27 deloc 1.250 0.020
INX C31 C30 single 1.511 0.020
INX H301 C30 single 1.092 0.020
INX H302 C30 single 1.092 0.020
INX C31 C32 double 1.390 0.020
INX C36 C31 single 1.390 0.020
INX C32 C33 single 1.390 0.020
INX HC32 C32 single 1.083 0.020
INX C33 C34 double 1.390 0.020
INX HC33 C33 single 1.083 0.020
INX C34 C35 single 1.390 0.020
INX HC34 C34 single 1.083 0.020
INX C35 C36 double 1.390 0.020
INX HC35 C35 single 1.083 0.020
INX HC36 C36 single 1.083 0.020
INX C38 C37 single 1.510 0.020
INX C37 O43 double 1.220 0.020
INX C39 C38 single 1.524 0.020
INX H381 C38 single 1.092 0.020
INX H382 C38 single 1.092 0.020
INX C40 C39 single 1.510 0.020
INX H391 C39 single 1.092 0.020
INX H392 C39 single 1.092 0.020
INX O41 C40 deloc 1.250 0.020
INX O42 C40 deloc 1.250 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
INX O43 C37 C38 120.500 3.000
INX O43 C37 N22 123.000 3.000
INX C38 C37 N22 116.500 3.000
INX C37 C38 H381 109.470 3.000
INX C37 C38 H382 109.470 3.000
INX C37 C38 C39 109.470 3.000
INX H381 C38 H382 107.900 3.000
INX H381 C38 C39 109.470 3.000
INX H382 C38 C39 109.470 3.000
INX C38 C39 H391 109.470 3.000
INX C38 C39 H392 109.470 3.000
INX C38 C39 C40 109.470 3.000
INX H391 C39 H392 107.900 3.000
INX H391 C39 C40 109.470 3.000
INX H392 C39 C40 109.470 3.000
INX C39 C40 O42 118.500 3.000
INX C39 C40 O41 118.500 3.000
INX O42 C40 O41 123.000 3.000
INX C37 N22 HN22 120.000 3.000
INX C37 N22 C21 121.500 3.000
INX HN22 N22 C21 118.500 3.000
INX N22 C21 HC21 108.550 3.000
INX N22 C21 C30 110.000 3.000
INX N22 C21 C12 111.600 3.000
INX HC21 C21 C30 108.340 3.000
INX HC21 C21 C12 108.810 3.000
INX C30 C21 C12 109.470 3.000
INX C21 C30 H301 109.470 3.000
INX C21 C30 H302 109.470 3.000
INX C21 C30 C31 109.470 3.000
INX H301 C30 H302 107.900 3.000
INX H301 C30 C31 109.470 3.000
INX H302 C30 C31 109.470 3.000
INX C30 C31 C36 120.000 3.000
INX C30 C31 C32 120.000 3.000
INX C36 C31 C32 120.000 3.000
INX C31 C36 HC36 120.000 3.000
INX C31 C36 C35 120.000 3.000
INX HC36 C36 C35 120.000 3.000
INX C36 C35 HC35 120.000 3.000
INX C36 C35 C34 120.000 3.000
INX HC35 C35 C34 120.000 3.000
INX C35 C34 HC34 120.000 3.000
INX C35 C34 C33 120.000 3.000
INX HC34 C34 C33 120.000 3.000
INX C34 C33 HC33 120.000 3.000
INX C34 C33 C32 120.000 3.000
INX HC33 C33 C32 120.000 3.000
INX C33 C32 HC32 120.000 3.000
INX C33 C32 C31 120.000 3.000
INX HC32 C32 C31 120.000 3.000
INX C21 C12 O20 120.500 3.000
INX C21 C12 N10 116.500 3.000
INX O20 C12 N10 123.000 3.000
INX C12 N10 HN10 120.000 3.000
INX C12 N10 C8 121.500 3.000
INX HN10 N10 C8 118.500 3.000
INX N10 C8 HC8 108.550 3.000
INX N10 C8 C11 111.600 3.000
INX N10 C8 C7 110.000 3.000
INX HC8 C8 C11 108.810 3.000
INX HC8 C8 C7 108.340 3.000
INX C11 C8 C7 109.470 3.000
INX C8 C11 O14 120.500 3.000
INX C8 C11 N13 116.500 3.000
INX O14 C11 N13 123.000 3.000
INX C11 N13 HN13 120.000 3.000
INX C11 N13 C15 121.500 3.000
INX HN13 N13 C15 118.500 3.000
INX N13 C15 H151 109.470 3.000
INX N13 C15 H152 109.470 3.000
INX N13 C15 C16 112.000 3.000
INX H151 C15 H152 107.900 3.000
INX H151 C15 C16 109.470 3.000
INX H152 C15 C16 109.470 3.000
INX C15 C16 H161 109.470 3.000
INX C15 C16 H162 109.470 3.000
INX C15 C16 C17 111.000 3.000
INX H161 C16 H162 107.900 3.000
INX H161 C16 C17 109.470 3.000
INX H162 C16 C17 109.470 3.000
INX C16 C17 H171 109.470 3.000
INX C16 C17 H172 109.470 3.000
INX C16 C17 C18 111.000 3.000
INX H171 C17 H172 107.900 3.000
INX H171 C17 C18 109.470 3.000
INX H172 C17 C18 109.470 3.000
INX C17 C18 H181 109.470 3.000
INX C17 C18 H182 109.470 3.000
INX C17 C18 C19 111.000 3.000
INX H181 C18 H182 107.900 3.000
INX H181 C18 C19 109.470 3.000
INX H182 C18 C19 109.470 3.000
INX C18 C19 H193 109.470 3.000
INX C18 C19 H192 109.470 3.000
INX C18 C19 H191 109.470 3.000
INX H193 C19 H192 109.470 3.000
INX H193 C19 H191 109.470 3.000
INX H192 C19 H191 109.470 3.000
INX C8 C7 HC71 109.470 3.000
INX C8 C7 HC72 109.470 3.000
INX C8 C7 C4 109.470 3.000
INX HC71 C7 HC72 107.900 3.000
INX HC71 C7 C4 109.470 3.000
INX HC72 C7 C4 109.470 3.000
INX C7 C4 C3 120.000 3.000
INX C7 C4 C5 120.000 3.000
INX C3 C4 C5 120.000 3.000
INX C4 C3 HC3 120.000 3.000
INX C4 C3 C2 120.000 3.000
INX HC3 C3 C2 120.000 3.000
INX C3 C2 HC2 120.000 3.000
INX C3 C2 C1 120.000 3.000
INX HC2 C2 C1 120.000 3.000
INX C4 C5 HC5 120.000 3.000
INX C4 C5 C6 120.000 3.000
INX HC5 C5 C6 120.000 3.000
INX C5 C6 C27 120.000 3.000
INX C5 C6 C1 120.000 3.000
INX C27 C6 C1 120.000 3.000
INX C6 C27 O29 120.000 3.000
INX C6 C27 O28 120.000 3.000
INX O29 C27 O28 123.000 3.000
INX C6 C1 O9 120.000 3.000
INX C6 C1 C2 120.000 3.000
INX O9 C1 C2 120.000 3.000
INX C1 O9 C23 120.000 3.000
INX O9 C23 H231 109.470 3.000
INX O9 C23 H232 109.470 3.000
INX O9 C23 C24 109.470 3.000
INX H231 C23 H232 107.900 3.000
INX H231 C23 C24 109.470 3.000
INX H232 C23 C24 109.470 3.000
INX C23 C24 O25 118.500 3.000
INX C23 C24 O26 118.500 3.000
INX O25 C24 O26 123.000 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
INX var_1 O43 C37 C38 C39 -0.042 20.000 3
INX var_2 C37 C38 C39 C40 -179.984 20.000 3
INX var_3 C38 C39 C40 O41 -179.979 20.000 3
INX CONST_1 O43 C37 N22 C21 0.000 0.000 0
INX var_4 C37 N22 C21 C12 -149.993 20.000 3
INX var_5 N22 C21 C30 C31 -60.009 20.000 3
INX var_6 C21 C30 C31 C36 -90.189 20.000 2
INX CONST_2 C30 C31 C32 C33 180.000 0.000 0
INX CONST_3 C30 C31 C36 C35 180.000 0.000 0
INX CONST_4 C31 C36 C35 C34 0.000 0.000 0
INX CONST_5 C36 C35 C34 C33 0.000 0.000 0
INX CONST_6 C35 C34 C33 C32 0.000 0.000 0
INX CONST_7 C34 C33 C32 C31 0.000 0.000 0
INX var_7 N22 C21 C12 N10 -179.986 20.000 3
INX CONST_8 C21 C12 N10 C8 180.000 0.000 0
INX var_8 C12 N10 C8 C7 149.992 20.000 3
INX var_9 N10 C8 C11 N13 -30.003 20.000 3
INX CONST_9 C8 C11 N13 C15 180.000 0.000 0
INX var_10 C11 N13 C15 C16 -179.989 20.000 3
INX var_11 N13 C15 C16 C17 179.993 20.000 3
INX var_12 C15 C16 C17 C18 179.969 20.000 3
INX var_13 C16 C17 C18 C19 -179.984 20.000 3
INX var_14 C17 C18 C19 H191 -179.953 20.000 3
INX var_15 N10 C8 C7 C4 -59.998 20.000 3
INX var_16 C8 C7 C4 C5 -90.299 20.000 2
INX CONST_10 C7 C4 C3 C2 180.000 0.000 0
INX CONST_11 C4 C3 C2 C1 0.000 0.000 0
INX CONST_12 C7 C4 C5 C6 180.000 0.000 0
INX CONST_13 C4 C5 C6 C1 0.000 0.000 0
INX var_17 C5 C6 C27 O28 0.222 20.000 1
INX CONST_14 C5 C6 C1 O9 180.000 0.000 0
INX CONST_15 C6 C1 C2 C3 0.000 0.000 0
INX var_18 C6 C1 O9 C23 -179.937 20.000 1
INX var_19 C1 O9 C23 C24 179.995 20.000 1
INX var_20 O9 C23 C24 O26 179.993 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
INX chir_01 C8 C7 N10 C11 positiv
INX chir_02 C21 C12 N22 C30 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
INX plan-1 C1 0.020
INX plan-1 C2 0.020
INX plan-1 C6 0.020
INX plan-1 O9 0.020
INX plan-1 C3 0.020
INX plan-1 C4 0.020
INX plan-1 C5 0.020
INX plan-1 HC2 0.020
INX plan-1 HC3 0.020
INX plan-1 C7 0.020
INX plan-1 HC5 0.020
INX plan-1 C27 0.020
INX plan-2 N10 0.020
INX plan-2 C8 0.020
INX plan-2 C12 0.020
INX plan-2 HN10 0.020
INX plan-3 C11 0.020
INX plan-3 C8 0.020
INX plan-3 N13 0.020
INX plan-3 O14 0.020
INX plan-3 HN13 0.020
INX plan-4 C12 0.020
INX plan-4 N10 0.020
INX plan-4 O20 0.020
INX plan-4 C21 0.020
INX plan-4 HN10 0.020
INX plan-5 N13 0.020
INX plan-5 C11 0.020
INX plan-5 C15 0.020
INX plan-5 HN13 0.020
INX plan-6 N22 0.020
INX plan-6 C21 0.020
INX plan-6 C37 0.020
INX plan-6 HN22 0.020
INX plan-7 C24 0.020
INX plan-7 C23 0.020
INX plan-7 O25 0.020
INX plan-7 O26 0.020
INX plan-8 C27 0.020
INX plan-8 C6 0.020
INX plan-8 O28 0.020
INX plan-8 O29 0.020
INX plan-9 C31 0.020
INX plan-9 C30 0.020
INX plan-9 C32 0.020
INX plan-9 C36 0.020
INX plan-9 C33 0.020
INX plan-9 C34 0.020
INX plan-9 C35 0.020
INX plan-9 HC32 0.020
INX plan-9 HC33 0.020
INX plan-9 HC34 0.020
INX plan-9 HC35 0.020
INX plan-9 HC36 0.020
INX plan-10 C37 0.020
INX plan-10 N22 0.020
INX plan-10 C38 0.020
INX plan-10 O43 0.020
INX plan-10 HN22 0.020
INX plan-11 C40 0.020
INX plan-11 C39 0.020
INX plan-11 O41 0.020
INX plan-11 O42 0.020
# ------------------------------------------------------
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