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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
2CE 2CE 'N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETH' non-polymer 68 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CE
#
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
2CE O36 O O 0.000 0.000 0.000 0.000
2CE C35 C C 0.000 -0.014 1.201 -0.173
2CE N37 N NH2 0.000 0.699 2.007 0.636
2CE H372 H H 0.000 1.250 1.616 1.391
2CE H371 H H 0.000 0.690 3.010 0.494
2CE C34 C CH2 0.000 -0.831 1.789 -1.295
2CE H341 H H 0.000 -0.173 2.334 -1.976
2CE H342 H H 0.000 -1.574 2.475 -0.882
2CE O33 O O2 0.000 -1.491 0.740 -2.006
2CE C32 C CH2 0.000 -2.245 1.359 -3.051
2CE H321 H H 0.000 -1.569 1.909 -3.709
2CE H322 H H 0.000 -2.970 2.050 -2.616
2CE C31 C CH2 0.000 -2.980 0.286 -3.854
2CE H311 H H 0.000 -2.262 -0.454 -4.214
2CE H312 H H 0.000 -3.482 0.749 -4.706
2CE O30 O O2 0.000 -3.947 -0.355 -3.019
2CE C29 C CH2 0.000 -4.597 -1.342 -3.822
2CE H291 H H 0.000 -3.858 -2.061 -4.183
2CE H292 H H 0.000 -5.078 -0.858 -4.675
2CE C28 C CH2 0.000 -5.651 -2.068 -2.985
2CE H281 H H 0.000 -5.182 -2.478 -2.088
2CE H282 H H 0.000 -6.084 -2.881 -3.572
2CE N27 N NH1 0.000 -6.705 -1.127 -2.600
2CE H27 H H 0.000 -6.652 -0.162 -2.894
2CE C25 C C 0.000 -7.745 -1.546 -1.853
2CE O26 O O 0.000 -7.809 -2.704 -1.499
2CE C13 C CH1 0.000 -8.829 -0.577 -1.458
2CE H13 H H 0.000 -9.299 -0.165 -2.362
2CE C14 C CH2 0.000 -8.220 0.562 -0.637
2CE H141 H H 0.000 -7.407 1.022 -1.202
2CE H142 H H 0.000 -7.830 0.164 0.302
2CE C15 C CR6 0.000 -9.280 1.594 -0.346
2CE C20 C CR16 0.000 -9.480 2.643 -1.224
2CE H20 H H 0.000 -8.873 2.724 -2.118
2CE C19 C CR16 0.000 -10.453 3.587 -0.964
2CE H19 H H 0.000 -10.614 4.404 -1.656
2CE C18 C CR6 0.000 -11.224 3.488 0.187
2CE N21 N NH1 0.000 -12.208 4.445 0.456
2CE H21 H H 0.000 -13.102 4.159 0.828
2CE C22 C C 0.000 -11.957 5.777 0.214
2CE N24 N NH2 0.000 -10.703 6.179 -0.180
2CE H242 H H 0.000 -9.951 5.502 -0.297
2CE H241 H H 0.000 -10.503 7.161 -0.363
2CE N23 N N 0.000 -12.909 6.656 0.358
2CE H23 H H 0.000 -13.791 6.388 0.632
2CE C17 C CR16 0.000 -11.021 2.433 1.067
2CE H17 H H 0.000 -11.625 2.350 1.962
2CE C16 C CR16 0.000 -10.049 1.488 0.798
2CE H16 H H 0.000 -9.889 0.666 1.483
2CE N12 N NH1 0.000 -9.838 -1.272 -0.656
2CE H12 H H 0.000 -9.587 -2.103 -0.139
2CE C10 C C 0.000 -11.100 -0.805 -0.608
2CE O11 O O 0.000 -11.402 0.192 -1.230
2CE C9 C CH2 0.000 -12.138 -1.521 0.218
2CE H9C1 H H 0.000 -11.822 -1.538 1.263
2CE H9C2 H H 0.000 -12.248 -2.545 -0.145
2CE S8 S S2 0.000 -13.726 -0.654 0.078
2CE C4 C CR6 0.000 -14.724 -1.675 1.110
2CE C3 C CR16 0.000 -16.067 -1.371 1.300
2CE H3 H H 0.000 -16.501 -0.506 0.814
2CE C2 C CR16 0.000 -16.847 -2.174 2.109
2CE H2 H H 0.000 -17.893 -1.938 2.257
2CE C5 C CR16 0.000 -14.172 -2.788 1.731
2CE H5 H H 0.000 -13.127 -3.032 1.579
2CE C6 C CR16 0.000 -14.956 -3.583 2.544
2CE H6 H H 0.000 -14.523 -4.446 3.036
2CE C1 C CR6 0.000 -16.292 -3.279 2.731
2CE CL7 CL CL 0.000 -17.276 -4.285 3.747
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
2CE O36 n/a C35 START
2CE C35 O36 C34 .
2CE N37 C35 H371 .
2CE H372 N37 . .
2CE H371 N37 . .
2CE C34 C35 O33 .
2CE H341 C34 . .
2CE H342 C34 . .
2CE O33 C34 C32 .
2CE C32 O33 C31 .
2CE H321 C32 . .
2CE H322 C32 . .
2CE C31 C32 O30 .
2CE H311 C31 . .
2CE H312 C31 . .
2CE O30 C31 C29 .
2CE C29 O30 C28 .
2CE H291 C29 . .
2CE H292 C29 . .
2CE C28 C29 N27 .
2CE H281 C28 . .
2CE H282 C28 . .
2CE N27 C28 C25 .
2CE H27 N27 . .
2CE C25 N27 C13 .
2CE O26 C25 . .
2CE C13 C25 N12 .
2CE H13 C13 . .
2CE C14 C13 C15 .
2CE H141 C14 . .
2CE H142 C14 . .
2CE C15 C14 C20 .
2CE C20 C15 C19 .
2CE H20 C20 . .
2CE C19 C20 C18 .
2CE H19 C19 . .
2CE C18 C19 C17 .
2CE N21 C18 C22 .
2CE H21 N21 . .
2CE C22 N21 N23 .
2CE N24 C22 H241 .
2CE H242 N24 . .
2CE H241 N24 . .
2CE N23 C22 H23 .
2CE H23 N23 . .
2CE C17 C18 C16 .
2CE H17 C17 . .
2CE C16 C17 H16 .
2CE H16 C16 . .
2CE N12 C13 C10 .
2CE H12 N12 . .
2CE C10 N12 C9 .
2CE O11 C10 . .
2CE C9 C10 S8 .
2CE H9C1 C9 . .
2CE H9C2 C9 . .
2CE S8 C9 C4 .
2CE C4 S8 C5 .
2CE C3 C4 C2 .
2CE H3 C3 . .
2CE C2 C3 H2 .
2CE H2 C2 . .
2CE C5 C4 C6 .
2CE H5 C5 . .
2CE C6 C5 C1 .
2CE H6 C6 . .
2CE C1 C6 CL7 .
2CE CL7 C1 . END
2CE C1 C2 . ADD
2CE C15 C16 . 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
2CE C1 C2 double 1.390 0.020
2CE C1 C6 single 1.390 0.020
2CE CL7 C1 single 1.795 0.020
2CE C2 C3 single 1.390 0.020
2CE H2 C2 single 1.083 0.020
2CE C3 C4 double 1.390 0.020
2CE H3 C3 single 1.083 0.020
2CE C5 C4 single 1.390 0.020
2CE C4 S8 single 1.695 0.020
2CE C6 C5 double 1.390 0.020
2CE H5 C5 single 1.083 0.020
2CE H6 C6 single 1.083 0.020
2CE S8 C9 single 1.762 0.020
2CE C9 C10 single 1.510 0.020
2CE H9C1 C9 single 1.092 0.020
2CE H9C2 C9 single 1.092 0.020
2CE O11 C10 double 1.220 0.020
2CE C10 N12 single 1.330 0.020
2CE N12 C13 single 1.450 0.020
2CE H12 N12 single 1.010 0.020
2CE C14 C13 single 1.524 0.020
2CE C13 C25 single 1.500 0.020
2CE H13 C13 single 1.099 0.020
2CE C15 C14 single 1.511 0.020
2CE H141 C14 single 1.092 0.020
2CE H142 C14 single 1.092 0.020
2CE C15 C16 double 1.390 0.020
2CE C20 C15 single 1.390 0.020
2CE C16 C17 single 1.390 0.020
2CE H16 C16 single 1.083 0.020
2CE C17 C18 double 1.390 0.020
2CE H17 C17 single 1.083 0.020
2CE C18 C19 single 1.390 0.020
2CE N21 C18 single 1.350 0.020
2CE C19 C20 double 1.390 0.020
2CE H19 C19 single 1.083 0.020
2CE H20 C20 single 1.083 0.020
2CE C22 N21 single 1.330 0.020
2CE H21 N21 single 1.010 0.020
2CE N23 C22 double 1.260 0.020
2CE N24 C22 single 1.332 0.020
2CE H23 N23 single 0.954 0.020
2CE H241 N24 single 1.010 0.020
2CE H242 N24 single 1.010 0.020
2CE O26 C25 double 1.220 0.020
2CE C25 N27 single 1.330 0.020
2CE N27 C28 single 1.450 0.020
2CE H27 N27 single 1.010 0.020
2CE C28 C29 single 1.524 0.020
2CE H281 C28 single 1.092 0.020
2CE H282 C28 single 1.092 0.020
2CE C29 O30 single 1.426 0.020
2CE H291 C29 single 1.092 0.020
2CE H292 C29 single 1.092 0.020
2CE O30 C31 single 1.426 0.020
2CE C31 C32 single 1.524 0.020
2CE H311 C31 single 1.092 0.020
2CE H312 C31 single 1.092 0.020
2CE C32 O33 single 1.426 0.020
2CE H321 C32 single 1.092 0.020
2CE H322 C32 single 1.092 0.020
2CE O33 C34 single 1.426 0.020
2CE C34 C35 single 1.510 0.020
2CE H341 C34 single 1.092 0.020
2CE H342 C34 single 1.092 0.020
2CE C35 O36 double 1.220 0.020
2CE N37 C35 single 1.332 0.020
2CE H371 N37 single 1.010 0.020
2CE H372 N37 single 1.010 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
2CE O36 C35 N37 123.000 3.000
2CE O36 C35 C34 120.500 3.000
2CE N37 C35 C34 116.500 3.000
2CE C35 N37 H372 120.000 3.000
2CE C35 N37 H371 120.000 3.000
2CE H372 N37 H371 120.000 3.000
2CE C35 C34 H341 109.470 3.000
2CE C35 C34 H342 109.470 3.000
2CE C35 C34 O33 109.470 3.000
2CE H341 C34 H342 107.900 3.000
2CE H341 C34 O33 109.470 3.000
2CE H342 C34 O33 109.470 3.000
2CE C34 O33 C32 111.800 3.000
2CE O33 C32 H321 109.470 3.000
2CE O33 C32 H322 109.470 3.000
2CE O33 C32 C31 109.470 3.000
2CE H321 C32 H322 107.900 3.000
2CE H321 C32 C31 109.470 3.000
2CE H322 C32 C31 109.470 3.000
2CE C32 C31 H311 109.470 3.000
2CE C32 C31 H312 109.470 3.000
2CE C32 C31 O30 109.470 3.000
2CE H311 C31 H312 107.900 3.000
2CE H311 C31 O30 109.470 3.000
2CE H312 C31 O30 109.470 3.000
2CE C31 O30 C29 111.800 3.000
2CE O30 C29 H291 109.470 3.000
2CE O30 C29 H292 109.470 3.000
2CE O30 C29 C28 109.470 3.000
2CE H291 C29 H292 107.900 3.000
2CE H291 C29 C28 109.470 3.000
2CE H292 C29 C28 109.470 3.000
2CE C29 C28 H281 109.470 3.000
2CE C29 C28 H282 109.470 3.000
2CE C29 C28 N27 112.000 3.000
2CE H281 C28 H282 107.900 3.000
2CE H281 C28 N27 109.470 3.000
2CE H282 C28 N27 109.470 3.000
2CE C28 N27 H27 118.500 3.000
2CE C28 N27 C25 121.500 3.000
2CE H27 N27 C25 120.000 3.000
2CE N27 C25 O26 123.000 3.000
2CE N27 C25 C13 116.500 3.000
2CE O26 C25 C13 120.500 3.000
2CE C25 C13 H13 108.810 3.000
2CE C25 C13 C14 109.470 3.000
2CE C25 C13 N12 111.600 3.000
2CE H13 C13 C14 108.340 3.000
2CE H13 C13 N12 108.550 3.000
2CE C14 C13 N12 110.000 3.000
2CE C13 C14 H141 109.470 3.000
2CE C13 C14 H142 109.470 3.000
2CE C13 C14 C15 109.470 3.000
2CE H141 C14 H142 107.900 3.000
2CE H141 C14 C15 109.470 3.000
2CE H142 C14 C15 109.470 3.000
2CE C14 C15 C20 120.000 3.000
2CE C14 C15 C16 120.000 3.000
2CE C20 C15 C16 120.000 3.000
2CE C15 C20 H20 120.000 3.000
2CE C15 C20 C19 120.000 3.000
2CE H20 C20 C19 120.000 3.000
2CE C20 C19 H19 120.000 3.000
2CE C20 C19 C18 120.000 3.000
2CE H19 C19 C18 120.000 3.000
2CE C19 C18 N21 120.000 3.000
2CE C19 C18 C17 120.000 3.000
2CE N21 C18 C17 120.000 3.000
2CE C18 N21 H21 120.000 3.000
2CE C18 N21 C22 120.000 3.000
2CE H21 N21 C22 120.000 3.000
2CE N21 C22 N24 120.000 3.000
2CE N21 C22 N23 120.000 3.000
2CE N24 C22 N23 120.000 3.000
2CE C22 N24 H242 120.000 3.000
2CE C22 N24 H241 120.000 3.000
2CE H242 N24 H241 120.000 3.000
2CE C22 N23 H23 120.000 3.000
2CE C18 C17 H17 120.000 3.000
2CE C18 C17 C16 120.000 3.000
2CE H17 C17 C16 120.000 3.000
2CE C17 C16 H16 120.000 3.000
2CE C17 C16 C15 120.000 3.000
2CE H16 C16 C15 120.000 3.000
2CE C13 N12 H12 118.500 3.000
2CE C13 N12 C10 121.500 3.000
2CE H12 N12 C10 120.000 3.000
2CE N12 C10 O11 123.000 3.000
2CE N12 C10 C9 116.500 3.000
2CE O11 C10 C9 120.500 3.000
2CE C10 C9 H9C1 109.470 3.000
2CE C10 C9 H9C2 109.470 3.000
2CE C10 C9 S8 109.500 3.000
2CE H9C1 C9 H9C2 107.900 3.000
2CE H9C1 C9 S8 109.500 3.000
2CE H9C2 C9 S8 109.500 3.000
2CE C9 S8 C4 100.002 3.000
2CE S8 C4 C3 120.000 3.000
2CE S8 C4 C5 120.000 3.000
2CE C3 C4 C5 120.000 3.000
2CE C4 C3 H3 120.000 3.000
2CE C4 C3 C2 120.000 3.000
2CE H3 C3 C2 120.000 3.000
2CE C3 C2 H2 120.000 3.000
2CE C3 C2 C1 120.000 3.000
2CE H2 C2 C1 120.000 3.000
2CE C4 C5 H5 120.000 3.000
2CE C4 C5 C6 120.000 3.000
2CE H5 C5 C6 120.000 3.000
2CE C5 C6 H6 120.000 3.000
2CE C5 C6 C1 120.000 3.000
2CE H6 C6 C1 120.000 3.000
2CE C6 C1 CL7 120.000 3.000
2CE C6 C1 C2 120.000 3.000
2CE CL7 C1 C2 120.000 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
2CE CONST_1 O36 C35 N37 H371 180.000 0.000 0
2CE var_1 O36 C35 C34 O33 -0.008 20.000 3
2CE var_2 C35 C34 O33 C32 179.991 20.000 1
2CE var_3 C34 O33 C32 C31 -179.993 20.000 1
2CE var_4 O33 C32 C31 O30 65.038 20.000 3
2CE var_5 C32 C31 O30 C29 179.998 20.000 1
2CE var_6 C31 O30 C29 C28 -179.983 20.000 1
2CE var_7 O30 C29 C28 N27 64.944 20.000 3
2CE var_8 C29 C28 N27 C25 -179.975 20.000 3
2CE CONST_2 C28 N27 C25 C13 180.000 0.000 0
2CE var_9 N27 C25 C13 N12 179.982 20.000 3
2CE var_10 C25 C13 C14 C15 175.019 20.000 3
2CE var_11 C13 C14 C15 C20 -89.980 20.000 2
2CE CONST_3 C14 C15 C16 C17 180.000 0.000 0
2CE CONST_4 C14 C15 C20 C19 180.000 0.000 0
2CE CONST_5 C15 C20 C19 C18 0.000 0.000 0
2CE CONST_6 C20 C19 C18 C17 0.000 0.000 0
2CE var_12 C19 C18 N21 C22 -40.895 20.000 1
2CE CONST_7 C18 N21 C22 N23 180.000 0.000 0
2CE CONST_8 N21 C22 N24 H241 180.000 0.000 0
2CE CONST_9 N21 C22 N23 H23 0.000 0.000 0
2CE CONST_10 C19 C18 C17 C16 0.000 0.000 0
2CE CONST_11 C18 C17 C16 C15 0.000 0.000 0
2CE var_13 C25 C13 N12 C10 -155.020 20.000 3
2CE CONST_12 C13 N12 C10 C9 180.000 0.000 0
2CE var_14 N12 C10 C9 S8 -179.976 20.000 3
2CE var_15 C10 C9 S8 C4 -179.988 20.000 1
2CE var_16 C9 S8 C4 C5 -0.268 20.000 1
2CE CONST_13 S8 C4 C3 C2 180.000 0.000 0
2CE CONST_14 C4 C3 C2 C1 0.000 0.000 0
2CE CONST_15 S8 C4 C5 C6 180.000 0.000 0
2CE CONST_16 C4 C5 C6 C1 0.000 0.000 0
2CE CONST_17 C5 C6 C1 CL7 180.000 0.000 0
2CE CONST_18 C6 C1 C2 C3 0.000 0.000 0
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
2CE chir_01 C13 N12 C14 C25 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
2CE plan-1 C1 0.020
2CE plan-1 C2 0.020
2CE plan-1 C6 0.020
2CE plan-1 CL7 0.020
2CE plan-1 C3 0.020
2CE plan-1 C4 0.020
2CE plan-1 C5 0.020
2CE plan-1 H2 0.020
2CE plan-1 H3 0.020
2CE plan-1 S8 0.020
2CE plan-1 H5 0.020
2CE plan-1 H6 0.020
2CE plan-2 C10 0.020
2CE plan-2 C9 0.020
2CE plan-2 O11 0.020
2CE plan-2 N12 0.020
2CE plan-2 H12 0.020
2CE plan-3 N12 0.020
2CE plan-3 C10 0.020
2CE plan-3 C13 0.020
2CE plan-3 H12 0.020
2CE plan-4 C15 0.020
2CE plan-4 C14 0.020
2CE plan-4 C16 0.020
2CE plan-4 C20 0.020
2CE plan-4 C17 0.020
2CE plan-4 C18 0.020
2CE plan-4 C19 0.020
2CE plan-4 H16 0.020
2CE plan-4 H17 0.020
2CE plan-4 N21 0.020
2CE plan-4 H19 0.020
2CE plan-4 H20 0.020
2CE plan-4 H21 0.020
2CE plan-5 N21 0.020
2CE plan-5 C18 0.020
2CE plan-5 C22 0.020
2CE plan-5 H21 0.020
2CE plan-6 C22 0.020
2CE plan-6 N21 0.020
2CE plan-6 N23 0.020
2CE plan-6 N24 0.020
2CE plan-6 H23 0.020
2CE plan-6 H21 0.020
2CE plan-6 H242 0.020
2CE plan-6 H241 0.020
2CE plan-7 N24 0.020
2CE plan-7 C22 0.020
2CE plan-7 H241 0.020
2CE plan-7 H242 0.020
2CE plan-8 C25 0.020
2CE plan-8 C13 0.020
2CE plan-8 O26 0.020
2CE plan-8 N27 0.020
2CE plan-8 H27 0.020
2CE plan-9 N27 0.020
2CE plan-9 C25 0.020
2CE plan-9 C28 0.020
2CE plan-9 H27 0.020
2CE plan-10 C35 0.020
2CE plan-10 C34 0.020
2CE plan-10 O36 0.020
2CE plan-10 N37 0.020
2CE plan-10 H372 0.020
2CE plan-10 H371 0.020
2CE plan-11 N37 0.020
2CE plan-11 C35 0.020
2CE plan-11 H371 0.020
2CE plan-11 H372 0.020
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