File: NCE.cif

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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
NCE      NCE '3,6-Bis[(3-morpholinopropionamido)] ' non-polymer        69  36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NCE
#
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
 NCE           O39    O    O         0.000      0.000    0.000    0.000
 NCE           C9     C    C         0.000     -0.197    1.093   -0.486
 NCE           C10    C    CH2       0.000      0.959    2.031   -0.726
 NCE           H10    H    H         0.000      0.804    2.952   -0.161
 NCE           H10A   H    H         0.000      1.021    2.265   -1.791
 NCE           C13    C    CH2       0.000      2.259    1.364   -0.272
 NCE           H13    H    H         0.000      2.412    0.443   -0.838
 NCE           H13A   H    H         0.000      2.195    1.129    0.792
 NCE           N16    N    NT        0.000      3.386    2.277   -0.506
 NCE           C18    C    CH2       0.000      3.596    2.496   -1.944
 NCE           H18    H    H         0.000      2.682    2.892   -2.391
 NCE           H18A   H    H         0.000      3.855    1.550   -2.424
 NCE           C27    C    CH2       0.000      4.737    3.498   -2.141
 NCE           H27    H    H         0.000      4.456    4.462   -1.710
 NCE           H27A   H    H         0.000      4.936    3.622   -3.208
 NCE           O12    O    O2        0.000      5.912    3.007   -1.489
 NCE           C33    C    CH2       0.000      5.743    2.784   -0.087
 NCE           H33    H    H         0.000      5.492    3.726    0.405
 NCE           H33A   H    H         0.000      6.670    2.390    0.335
 NCE           C36    C    CH2       0.000      4.612    1.775    0.130
 NCE           H36A   H    H         0.000      4.441    1.644    1.200
 NCE           H36    H    H         0.000      4.888    0.817   -0.314
 NCE           N7     N    NH1       0.000     -1.449    1.469   -0.812
 NCE           HN7    H    H         0.000     -1.624    2.407   -1.145
 NCE           C6     C    CR6       0.000     -2.504    0.564   -0.689
 NCE           C4     C    CR16      0.000     -3.745    1.026   -0.333
 NCE           H4     H    H         0.000     -3.900    2.082   -0.149
 NCE           C40    C    CR16      0.000     -2.273   -0.795   -0.942
 NCE           H40    H    H         0.000     -1.281   -1.118   -1.231
 NCE           C42    C    CR16      0.000     -3.264   -1.714   -0.831
 NCE           H42    H    H         0.000     -3.058   -2.760   -1.020
 NCE           C44    C    CR66      0.000     -4.563   -1.302   -0.469
 NCE           C45    C    CR16      0.000     -5.606   -2.221   -0.346
 NCE           H45    H    H         0.000     -5.445   -3.277   -0.526
 NCE           C3     C    CR66      0.000     -4.815    0.119   -0.208
 NCE           N1     N    NRD6      0.000     -6.028    0.543    0.136
 NCE           C87    C    CR66      0.000     -7.048   -0.302    0.258
 NCE           C85    C    CR16      0.000     -8.327    0.162    0.621
 NCE           H85    H    H         0.000     -8.493    1.216    0.805
 NCE           C2     C    CR66      0.000     -6.865   -1.736    0.016
 NCE           C47    C    CR16      0.000     -7.969   -2.604    0.160
 NCE           H47    H    H         0.000     -7.851   -3.667   -0.011
 NCE           C49    C    CR16      0.000     -9.178   -2.099    0.512
 NCE           H49    H    H         0.000    -10.020   -2.771    0.619
 NCE           C51    C    CR6       0.000     -9.361   -0.730    0.740
 NCE           N52    N    NH1       0.000    -10.626   -0.262    1.101
 NCE           HN52   H    H         0.000    -10.714    0.520    1.734
 NCE           C54    C    C         0.000    -11.730   -0.854    0.605
 NCE           O84    O    O         0.000    -11.627   -1.733   -0.226
 NCE           C55    C    CH2       0.000    -13.094   -0.426    1.081
 NCE           H55    H    H         0.000    -13.240    0.634    0.861
 NCE           H55A   H    H         0.000    -13.169   -0.586    2.159
 NCE           C58    C    CH2       0.000    -14.167   -1.249    0.366
 NCE           H58    H    H         0.000    -14.019   -2.308    0.586
 NCE           H58A   H    H         0.000    -14.090   -1.088   -0.712
 NCE           N61    N    NT        0.000    -15.496   -0.831    0.831
 NCE           C75    C    CH2       0.000    -16.536   -1.752    0.349
 NCE           H75A   H    H         0.000    -16.312   -2.765    0.688
 NCE           H75    H    H         0.000    -16.564   -1.732   -0.742
 NCE           C63    C    CH2       0.000    -15.790    0.549    0.415
 NCE           H63    H    H         0.000    -15.805    0.607   -0.675
 NCE           H63A   H    H         0.000    -15.019    1.219    0.803
 NCE           C66    C    CH2       0.000    -17.155    0.963    0.970
 NCE           H66    H    H         0.000    -17.403    1.966    0.617
 NCE           H66A   H    H         0.000    -17.123    0.959    2.061
 NCE           O32    O    O2        0.000    -18.149    0.038    0.518
 NCE           C72    C    CH2       0.000    -17.894   -1.315    0.905
 NCE           H72A   H    H         0.000    -18.677   -1.963    0.505
 NCE           H72    H    H         0.000    -17.884   -1.388    1.994
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
 NCE      O39    n/a    C9     START
 NCE      C9     O39    N7     .
 NCE      C10    C9     C13    .
 NCE      H10    C10    .      .
 NCE      H10A   C10    .      .
 NCE      C13    C10    N16    .
 NCE      H13    C13    .      .
 NCE      H13A   C13    .      .
 NCE      N16    C13    C18    .
 NCE      C18    N16    C27    .
 NCE      H18    C18    .      .
 NCE      H18A   C18    .      .
 NCE      C27    C18    O12    .
 NCE      H27    C27    .      .
 NCE      H27A   C27    .      .
 NCE      O12    C27    C33    .
 NCE      C33    O12    C36    .
 NCE      H33    C33    .      .
 NCE      H33A   C33    .      .
 NCE      C36    C33    H36    .
 NCE      H36A   C36    .      .
 NCE      H36    C36    .      .
 NCE      N7     C9     C6     .
 NCE      HN7    N7     .      .
 NCE      C6     N7     C40    .
 NCE      C4     C6     H4     .
 NCE      H4     C4     .      .
 NCE      C40    C6     C42    .
 NCE      H40    C40    .      .
 NCE      C42    C40    C44    .
 NCE      H42    C42    .      .
 NCE      C44    C42    C3     .
 NCE      C45    C44    H45    .
 NCE      H45    C45    .      .
 NCE      C3     C44    N1     .
 NCE      N1     C3     C87    .
 NCE      C87    N1     C2     .
 NCE      C85    C87    H85    .
 NCE      H85    C85    .      .
 NCE      C2     C87    C47    .
 NCE      C47    C2     C49    .
 NCE      H47    C47    .      .
 NCE      C49    C47    C51    .
 NCE      H49    C49    .      .
 NCE      C51    C49    N52    .
 NCE      N52    C51    C54    .
 NCE      HN52   N52    .      .
 NCE      C54    N52    C55    .
 NCE      O84    C54    .      .
 NCE      C55    C54    C58    .
 NCE      H55    C55    .      .
 NCE      H55A   C55    .      .
 NCE      C58    C55    N61    .
 NCE      H58    C58    .      .
 NCE      H58A   C58    .      .
 NCE      N61    C58    C63    .
 NCE      C75    N61    H75    .
 NCE      H75A   C75    .      .
 NCE      H75    C75    .      .
 NCE      C63    N61    C66    .
 NCE      H63    C63    .      .
 NCE      H63A   C63    .      .
 NCE      C66    C63    O32    .
 NCE      H66    C66    .      .
 NCE      H66A   C66    .      .
 NCE      O32    C66    C72    .
 NCE      C72    O32    H72    .
 NCE      H72A   C72    .      .
 NCE      H72    C72    .      END
 NCE      C75    C72    .    ADD
 NCE      C51    C85    .    ADD
 NCE      C2     C45    .    ADD
 NCE      C3     C4     .    ADD
 NCE      N16    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
 NCE      C75    C72       single      1.524    0.020
 NCE      C75    N61       single      1.469    0.020
 NCE      C72    O32       single      1.426    0.020
 NCE      O32    C66       single      1.426    0.020
 NCE      C66    C63       single      1.524    0.020
 NCE      C63    N61       single      1.469    0.020
 NCE      N61    C58       single      1.469    0.020
 NCE      C58    C55       single      1.524    0.020
 NCE      C55    C54       single      1.510    0.020
 NCE      O84    C54       double      1.220    0.020
 NCE      C54    N52       single      1.330    0.020
 NCE      N52    C51       single      1.350    0.020
 NCE      C51    C85       double      1.390    0.020
 NCE      C51    C49       single      1.390    0.020
 NCE      C85    C87       single      1.390    0.020
 NCE      C49    C47       double      1.390    0.020
 NCE      C47    C2        single      1.390    0.020
 NCE      C2     C45       double      1.390    0.020
 NCE      C2     C87       single      1.490    0.020
 NCE      C45    C44       single      1.390    0.020
 NCE      C87    N1        double      1.350    0.020
 NCE      N1     C3        single      1.350    0.020
 NCE      C3     C4        double      1.390    0.020
 NCE      C3     C44       single      1.490    0.020
 NCE      C4     C6        single      1.390    0.020
 NCE      C44    C42       double      1.390    0.020
 NCE      C42    C40       single      1.390    0.020
 NCE      C40    C6        double      1.390    0.020
 NCE      C6     N7        single      1.350    0.020
 NCE      N7     C9        single      1.330    0.020
 NCE      C9     O39       double      1.220    0.020
 NCE      C10    C9        single      1.510    0.020
 NCE      C13    C10       single      1.524    0.020
 NCE      N16    C13       single      1.469    0.020
 NCE      N16    C36       single      1.469    0.020
 NCE      C18    N16       single      1.469    0.020
 NCE      C36    C33       single      1.524    0.020
 NCE      C33    O12       single      1.426    0.020
 NCE      O12    C27       single      1.426    0.020
 NCE      C27    C18       single      1.524    0.020
 NCE      H75    C75       single      1.092    0.020
 NCE      H75A   C75       single      1.092    0.020
 NCE      H72    C72       single      1.092    0.020
 NCE      H72A   C72       single      1.092    0.020
 NCE      H66    C66       single      1.092    0.020
 NCE      H66A   C66       single      1.092    0.020
 NCE      H63    C63       single      1.092    0.020
 NCE      H63A   C63       single      1.092    0.020
 NCE      H58    C58       single      1.092    0.020
 NCE      H58A   C58       single      1.092    0.020
 NCE      H55    C55       single      1.092    0.020
 NCE      H55A   C55       single      1.092    0.020
 NCE      HN52   N52       single      1.010    0.020
 NCE      H85    C85       single      1.083    0.020
 NCE      H49    C49       single      1.083    0.020
 NCE      H47    C47       single      1.083    0.020
 NCE      H45    C45       single      1.083    0.020
 NCE      H4     C4        single      1.083    0.020
 NCE      H42    C42       single      1.083    0.020
 NCE      H40    C40       single      1.083    0.020
 NCE      HN7    N7        single      1.010    0.020
 NCE      H10    C10       single      1.092    0.020
 NCE      H10A   C10       single      1.092    0.020
 NCE      H13    C13       single      1.092    0.020
 NCE      H13A   C13       single      1.092    0.020
 NCE      H36    C36       single      1.092    0.020
 NCE      H36A   C36       single      1.092    0.020
 NCE      H33    C33       single      1.092    0.020
 NCE      H33A   C33       single      1.092    0.020
 NCE      H27    C27       single      1.092    0.020
 NCE      H27A   C27       single      1.092    0.020
 NCE      H18    C18       single      1.092    0.020
 NCE      H18A   C18       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
 NCE      O39    C9     C10     120.500    3.000
 NCE      O39    C9     N7      123.000    3.000
 NCE      C10    C9     N7      116.500    3.000
 NCE      C9     C10    H10     109.470    3.000
 NCE      C9     C10    H10A    109.470    3.000
 NCE      C9     C10    C13     109.470    3.000
 NCE      H10    C10    H10A    107.900    3.000
 NCE      H10    C10    C13     109.470    3.000
 NCE      H10A   C10    C13     109.470    3.000
 NCE      C10    C13    H13     109.470    3.000
 NCE      C10    C13    H13A    109.470    3.000
 NCE      C10    C13    N16     109.470    3.000
 NCE      H13    C13    H13A    107.900    3.000
 NCE      H13    C13    N16     109.470    3.000
 NCE      H13A   C13    N16     109.470    3.000
 NCE      C13    N16    C18     109.470    3.000
 NCE      C13    N16    C36     109.470    3.000
 NCE      C18    N16    C36     109.470    3.000
 NCE      N16    C18    H18     109.470    3.000
 NCE      N16    C18    H18A    109.470    3.000
 NCE      N16    C18    C27     109.470    3.000
 NCE      H18    C18    H18A    107.900    3.000
 NCE      H18    C18    C27     109.470    3.000
 NCE      H18A   C18    C27     109.470    3.000
 NCE      C18    C27    H27     109.470    3.000
 NCE      C18    C27    H27A    109.470    3.000
 NCE      C18    C27    O12     109.470    3.000
 NCE      H27    C27    H27A    107.900    3.000
 NCE      H27    C27    O12     109.470    3.000
 NCE      H27A   C27    O12     109.470    3.000
 NCE      C27    O12    C33     111.800    3.000
 NCE      O12    C33    H33     109.470    3.000
 NCE      O12    C33    H33A    109.470    3.000
 NCE      O12    C33    C36     109.470    3.000
 NCE      H33    C33    H33A    107.900    3.000
 NCE      H33    C33    C36     109.470    3.000
 NCE      H33A   C33    C36     109.470    3.000
 NCE      C33    C36    H36A    109.470    3.000
 NCE      C33    C36    H36     109.470    3.000
 NCE      C33    C36    N16     109.470    3.000
 NCE      H36A   C36    H36     107.900    3.000
 NCE      H36A   C36    N16     109.470    3.000
 NCE      H36    C36    N16     109.470    3.000
 NCE      C9     N7     HN7     120.000    3.000
 NCE      C9     N7     C6      120.000    3.000
 NCE      HN7    N7     C6      120.000    3.000
 NCE      N7     C6     C4      120.000    3.000
 NCE      N7     C6     C40     120.000    3.000
 NCE      C4     C6     C40     120.000    3.000
 NCE      C6     C4     H4      120.000    3.000
 NCE      C6     C4     C3      120.000    3.000
 NCE      H4     C4     C3      120.000    3.000
 NCE      C6     C40    H40     120.000    3.000
 NCE      C6     C40    C42     120.000    3.000
 NCE      H40    C40    C42     120.000    3.000
 NCE      C40    C42    H42     120.000    3.000
 NCE      C40    C42    C44     120.000    3.000
 NCE      H42    C42    C44     120.000    3.000
 NCE      C42    C44    C45     120.000    3.000
 NCE      C42    C44    C3      120.000    3.000
 NCE      C45    C44    C3      120.000    3.000
 NCE      C44    C45    H45     120.000    3.000
 NCE      C44    C45    C2      120.000    3.000
 NCE      H45    C45    C2      120.000    3.000
 NCE      C44    C3     N1      120.000    3.000
 NCE      C44    C3     C4      120.000    3.000
 NCE      N1     C3     C4      120.000    3.000
 NCE      C3     N1     C87     120.000    3.000
 NCE      N1     C87    C85     120.000    3.000
 NCE      N1     C87    C2      120.000    3.000
 NCE      C85    C87    C2      120.000    3.000
 NCE      C87    C85    H85     120.000    3.000
 NCE      C87    C85    C51     120.000    3.000
 NCE      H85    C85    C51     120.000    3.000
 NCE      C87    C2     C47     120.000    3.000
 NCE      C87    C2     C45     120.000    3.000
 NCE      C47    C2     C45     120.000    3.000
 NCE      C2     C47    H47     120.000    3.000
 NCE      C2     C47    C49     120.000    3.000
 NCE      H47    C47    C49     120.000    3.000
 NCE      C47    C49    H49     120.000    3.000
 NCE      C47    C49    C51     120.000    3.000
 NCE      H49    C49    C51     120.000    3.000
 NCE      C49    C51    N52     120.000    3.000
 NCE      C49    C51    C85     120.000    3.000
 NCE      N52    C51    C85     120.000    3.000
 NCE      C51    N52    HN52    120.000    3.000
 NCE      C51    N52    C54     120.000    3.000
 NCE      HN52   N52    C54     120.000    3.000
 NCE      N52    C54    O84     123.000    3.000
 NCE      N52    C54    C55     116.500    3.000
 NCE      O84    C54    C55     120.500    3.000
 NCE      C54    C55    H55     109.470    3.000
 NCE      C54    C55    H55A    109.470    3.000
 NCE      C54    C55    C58     109.470    3.000
 NCE      H55    C55    H55A    107.900    3.000
 NCE      H55    C55    C58     109.470    3.000
 NCE      H55A   C55    C58     109.470    3.000
 NCE      C55    C58    H58     109.470    3.000
 NCE      C55    C58    H58A    109.470    3.000
 NCE      C55    C58    N61     109.470    3.000
 NCE      H58    C58    H58A    107.900    3.000
 NCE      H58    C58    N61     109.470    3.000
 NCE      H58A   C58    N61     109.470    3.000
 NCE      C58    N61    C75     109.470    3.000
 NCE      C58    N61    C63     109.470    3.000
 NCE      C75    N61    C63     109.470    3.000
 NCE      N61    C75    H75A    109.470    3.000
 NCE      N61    C75    H75     109.470    3.000
 NCE      N61    C75    C72     109.470    3.000
 NCE      H75A   C75    H75     107.900    3.000
 NCE      H75A   C75    C72     109.470    3.000
 NCE      H75    C75    C72     109.470    3.000
 NCE      N61    C63    H63     109.470    3.000
 NCE      N61    C63    H63A    109.470    3.000
 NCE      N61    C63    C66     109.470    3.000
 NCE      H63    C63    H63A    107.900    3.000
 NCE      H63    C63    C66     109.470    3.000
 NCE      H63A   C63    C66     109.470    3.000
 NCE      C63    C66    H66     109.470    3.000
 NCE      C63    C66    H66A    109.470    3.000
 NCE      C63    C66    O32     109.470    3.000
 NCE      H66    C66    H66A    107.900    3.000
 NCE      H66    C66    O32     109.470    3.000
 NCE      H66A   C66    O32     109.470    3.000
 NCE      C66    O32    C72     111.800    3.000
 NCE      O32    C72    H72A    109.470    3.000
 NCE      O32    C72    H72     109.470    3.000
 NCE      O32    C72    C75     109.470    3.000
 NCE      H72A   C72    H72     107.900    3.000
 NCE      H72A   C72    C75     109.470    3.000
 NCE      H72    C72    C75     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
 NCE      var_1    O39    C9     C10    C13       -0.033   20.000   3
 NCE      var_2    C9     C10    C13    N16     -179.991   20.000   3
 NCE      var_3    C10    C13    N16    C18      -66.333   20.000   1
 NCE      var_4    C13    N16    C36    C33      180.000   20.000   1
 NCE      var_5    C13    N16    C18    C27      180.000   20.000   1
 NCE      var_6    N16    C18    C27    O12       60.000   20.000   3
 NCE      var_7    C18    C27    O12    C33      -60.000   20.000   1
 NCE      var_8    C27    O12    C33    C36       60.000   20.000   1
 NCE      var_9    O12    C33    C36    N16      -60.000   20.000   3
 NCE      CONST_1  O39    C9     N7     C6         0.000    0.000   0
 NCE      var_10   C9     N7     C6     C40      -34.224   20.000   1
 NCE      CONST_2  N7     C6     C4     C3       180.000    0.000   0
 NCE      CONST_3  N7     C6     C40    C42      180.000    0.000   0
 NCE      CONST_4  C6     C40    C42    C44        0.000    0.000   0
 NCE      CONST_5  C40    C42    C44    C3         0.000    0.000   0
 NCE      CONST_6  C42    C44    C45    C2       180.000    0.000   0
 NCE      CONST_7  C42    C44    C3     N1       180.000    0.000   0
 NCE      CONST_8  C44    C3     C4     C6         0.000    0.000   0
 NCE      CONST_9  C44    C3     N1     C87        0.000    0.000   0
 NCE      CONST_10 C3     N1     C87    C2         0.000    0.000   0
 NCE      CONST_11 N1     C87    C85    C51      180.000    0.000   0
 NCE      CONST_12 N1     C87    C2     C47      180.000    0.000   0
 NCE      CONST_13 C87    C2     C45    C44        0.000    0.000   0
 NCE      CONST_14 C87    C2     C47    C49        0.000    0.000   0
 NCE      CONST_15 C2     C47    C49    C51        0.000    0.000   0
 NCE      CONST_16 C47    C49    C51    N52      180.000    0.000   0
 NCE      CONST_17 C49    C51    C85    C87        0.000    0.000   0
 NCE      var_11   C49    C51    N52    C54      -33.992   20.000   1
 NCE      CONST_18 C51    N52    C54    C55      180.000    0.000   0
 NCE      var_12   N52    C54    C55    C58      179.972   20.000   3
 NCE      var_13   C54    C55    C58    N61      179.985   20.000   3
 NCE      var_14   C55    C58    N61    C63       66.413   20.000   1
 NCE      var_15   C58    N61    C75    C72      180.000   20.000   1
 NCE      var_16   N61    C75    C72    O32       60.000   20.000   3
 NCE      var_17   C58    N61    C63    C66      180.000   20.000   1
 NCE      var_18   N61    C63    C66    O32      -60.000   20.000   3
 NCE      var_19   C63    C66    O32    C72       60.000   20.000   1
 NCE      var_20   C66    O32    C72    C75      -60.000   20.000   1
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
 NCE      chir_01  N61    C75    C63    C58       positiv
 NCE      chir_02  N16    C13    C36    C18       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
 NCE      plan-1    C54       0.020
 NCE      plan-1    C55       0.020
 NCE      plan-1    O84       0.020
 NCE      plan-1    N52       0.020
 NCE      plan-1    HN52      0.020
 NCE      plan-2    N52       0.020
 NCE      plan-2    C54       0.020
 NCE      plan-2    C51       0.020
 NCE      plan-2    HN52      0.020
 NCE      plan-3    C51       0.020
 NCE      plan-3    N52       0.020
 NCE      plan-3    C85       0.020
 NCE      plan-3    C49       0.020
 NCE      plan-3    C47       0.020
 NCE      plan-3    C87       0.020
 NCE      plan-3    H85       0.020
 NCE      plan-3    H49       0.020
 NCE      plan-3    C2        0.020
 NCE      plan-3    H47       0.020
 NCE      plan-3    C45       0.020
 NCE      plan-3    N1        0.020
 NCE      plan-3    C44       0.020
 NCE      plan-3    H45       0.020
 NCE      plan-3    C3        0.020
 NCE      plan-3    C4        0.020
 NCE      plan-3    C42       0.020
 NCE      plan-3    C40       0.020
 NCE      plan-3    C6        0.020
 NCE      plan-3    H4        0.020
 NCE      plan-3    H42       0.020
 NCE      plan-3    H40       0.020
 NCE      plan-3    N7        0.020
 NCE      plan-3    HN52      0.020
 NCE      plan-3    HN7       0.020
 NCE      plan-4    N7        0.020
 NCE      plan-4    C6        0.020
 NCE      plan-4    C9        0.020
 NCE      plan-4    HN7       0.020
 NCE      plan-5    C9        0.020
 NCE      plan-5    N7        0.020
 NCE      plan-5    O39       0.020
 NCE      plan-5    C10       0.020
 NCE      plan-5    HN7       0.020
# ------------------------------------------------------