File: MR9.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
MR9      MR9 '4-METHYL-3-({3-[2-(METHYLAMINO)PYRIM' non-polymer        68  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR9
#
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
 MR9           O2     O    O         0.000      0.000    0.000    0.000
 MR9           C17    C    C         0.000      0.567   -0.655   -0.871
 MR9           N4     N    NH1       0.000      0.050   -1.842   -1.426
 MR9           HN4    H    H         0.000      0.619   -2.280   -2.136
 MR9           C19    C    CR6       0.000     -1.149   -2.491   -1.120
 MR9           C24    C    CR16      0.000     -1.987   -1.943   -0.150
 MR9           H24    H    H         0.000     -1.705   -1.027    0.354
 MR9           C23    C    CR6       0.000     -3.189   -2.573    0.172
 MR9           C25    C    CT        0.000     -4.086   -1.986    1.209
 MR9           F1     F    F         0.000     -4.504   -0.727    0.890
 MR9           F3     F    F         0.000     -3.500   -1.877    2.439
 MR9           F2     F    F         0.000     -5.225   -2.710    1.420
 MR9           C22    C    CR16      0.000     -3.553   -3.753   -0.478
 MR9           H22    H    H         0.000     -4.486   -4.242   -0.229
 MR9           C21    C    CR16      0.000     -2.715   -4.302   -1.448
 MR9           H21    H    H         0.000     -3.006   -5.219   -1.946
 MR9           C20    C    CR6       0.000     -1.495   -3.684   -1.792
 MR9           N6     N    NT        0.000     -0.670   -4.252   -2.767
 MR9           C29    C    CH2       0.000     -1.173   -4.438   -4.133
 MR9           H291   H    H         0.000     -1.772   -3.571   -4.418
 MR9           H292   H    H         0.000     -1.794   -5.336   -4.170
 MR9           C28    C    CH2       0.000     -0.001   -4.588   -5.097
 MR9           H281   H    H         0.000      0.551   -3.647   -5.131
 MR9           H282   H    H         0.000     -0.389   -4.817   -6.092
 MR9           O3     O    O2        0.000      0.867   -5.636   -4.670
 MR9           C27    C    CH2       0.000      1.436   -5.331   -3.398
 MR9           H272   H    H         0.000      1.972   -4.381   -3.468
 MR9           H271   H    H         0.000      2.136   -6.122   -3.123
 MR9           C26    C    CH2       0.000      0.346   -5.224   -2.338
 MR9           H262   H    H         0.000     -0.124   -6.200   -2.198
 MR9           H261   H    H         0.000      0.785   -4.894   -1.394
 MR9           C12    C    CR6       0.000      1.848   -0.207   -1.444
 MR9           C13    C    CR16      0.000      2.708    0.556   -0.669
 MR9           H13    H    H         0.000      2.440    0.818    0.347
 MR9           C14    C    CR16      0.000      3.920    0.981   -1.211
 MR9           H14    H    H         0.000      4.600    1.578   -0.615
 MR9           C15    C    CR6       0.000      4.258    0.638   -2.520
 MR9           C16    C    CH3       0.000      5.560    1.102   -3.084
 MR9           H163   H    H         0.000      5.569    2.160   -3.119
 MR9           H162   H    H         0.000      6.350    0.761   -2.468
 MR9           H161   H    H         0.000      5.677    0.713   -4.060
 MR9           C10    C    CR6       0.000      3.383   -0.129   -3.288
 MR9           C11    C    CR16      0.000      2.170   -0.555   -2.746
 MR9           H11    H    H         0.000      1.487   -1.152   -3.337
 MR9           O1     O    O2        0.000      3.697   -0.474   -4.567
 MR9           C9     C    CR6       0.000      3.782   -1.823   -4.867
 MR9           C5     C    CR6       0.000      3.194   -2.303   -6.019
 MR9           C6     C    CR16      0.000      3.305   -3.664   -6.277
 MR9           H6     H    H         0.000      2.860   -4.087   -7.168
 MR9           C7     C    CR16      0.000      3.992   -4.481   -5.384
 MR9           H7     H    H         0.000      4.092   -5.544   -5.564
 MR9           C8     C    CR16      0.000      4.543   -3.891   -4.258
 MR9           H8     H    H         0.000      5.077   -4.526   -3.562
 MR9           N3     N    NRD6      0.000      4.455   -2.573   -3.974
 MR9           C2     C    CR6       0.000      2.483   -1.446   -6.943
 MR9           C3     C    CR16      0.000      3.137   -0.832   -7.990
 MR9           H3     H    H         0.000      4.197   -0.962   -8.165
 MR9           C4     C    CR16      0.000      2.348   -0.040   -8.800
 MR9           H4     H    H         0.000      2.819    0.463   -9.636
 MR9           N2     N    NRD6      0.000      1.026    0.142   -8.612
 MR9           C1     C    CR6       0.000      0.506   -0.512   -7.556
 MR9           N1     N    NRD6      0.000      1.165   -1.310   -6.694
 MR9           N5     N    NH1       0.000     -0.878   -0.344   -7.327
 MR9           HN5    H    H         0.000     -1.402    0.249   -7.954
 MR9           C18    C    CH3       0.000     -1.567   -0.978   -6.248
 MR9           H183   H    H         0.000     -1.990   -0.237   -5.623
 MR9           H182   H    H         0.000     -2.331   -1.595   -6.638
 MR9           H181   H    H         0.000     -0.882   -1.564   -5.694
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
 MR9      O2     n/a    C17    START
 MR9      C17    O2     C12    .
 MR9      N4     C17    C19    .
 MR9      HN4    N4     .      .
 MR9      C19    N4     C20    .
 MR9      C24    C19    C23    .
 MR9      H24    C24    .      .
 MR9      C23    C24    C22    .
 MR9      C25    C23    F2     .
 MR9      F1     C25    .      .
 MR9      F3     C25    .      .
 MR9      F2     C25    .      .
 MR9      C22    C23    C21    .
 MR9      H22    C22    .      .
 MR9      C21    C22    H21    .
 MR9      H21    C21    .      .
 MR9      C20    C19    N6     .
 MR9      N6     C20    C26    .
 MR9      C29    N6     C28    .
 MR9      H291   C29    .      .
 MR9      H292   C29    .      .
 MR9      C28    C29    O3     .
 MR9      H281   C28    .      .
 MR9      H282   C28    .      .
 MR9      O3     C28    C27    .
 MR9      C27    O3     H271   .
 MR9      H272   C27    .      .
 MR9      H271   C27    .      .
 MR9      C26    N6     H261   .
 MR9      H262   C26    .      .
 MR9      H261   C26    .      .
 MR9      C12    C17    C13    .
 MR9      C13    C12    C14    .
 MR9      H13    C13    .      .
 MR9      C14    C13    C15    .
 MR9      H14    C14    .      .
 MR9      C15    C14    C10    .
 MR9      C16    C15    H161   .
 MR9      H163   C16    .      .
 MR9      H162   C16    .      .
 MR9      H161   C16    .      .
 MR9      C10    C15    O1     .
 MR9      C11    C10    H11    .
 MR9      H11    C11    .      .
 MR9      O1     C10    C9     .
 MR9      C9     O1     C5     .
 MR9      C5     C9     C2     .
 MR9      C6     C5     C7     .
 MR9      H6     C6     .      .
 MR9      C7     C6     C8     .
 MR9      H7     C7     .      .
 MR9      C8     C7     N3     .
 MR9      H8     C8     .      .
 MR9      N3     C8     .      .
 MR9      C2     C5     C3     .
 MR9      C3     C2     C4     .
 MR9      H3     C3     .      .
 MR9      C4     C3     N2     .
 MR9      H4     C4     .      .
 MR9      N2     C4     C1     .
 MR9      C1     N2     N5     .
 MR9      N1     C1     .      .
 MR9      N5     C1     C18    .
 MR9      HN5    N5     .      .
 MR9      C18    N5     H181   .
 MR9      H183   C18    .      .
 MR9      H182   C18    .      .
 MR9      H181   C18    .      END
 MR9      C26    C27    .    ADD
 MR9      C20    C21    .    ADD
 MR9      C12    C11    .    ADD
 MR9      C9     N3     .    ADD
 MR9      C2     N1     .    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
 MR9      C26    C27       single      1.524    0.020
 MR9      C26    N6        single      1.469    0.020
 MR9      H261   C26       single      1.092    0.020
 MR9      H262   C26       single      1.092    0.020
 MR9      C27    O3        single      1.426    0.020
 MR9      H271   C27       single      1.092    0.020
 MR9      H272   C27       single      1.092    0.020
 MR9      O3     C28       single      1.426    0.020
 MR9      C28    C29       single      1.524    0.020
 MR9      H281   C28       single      1.092    0.020
 MR9      H282   C28       single      1.092    0.020
 MR9      C29    N6        single      1.469    0.020
 MR9      H291   C29       single      1.092    0.020
 MR9      H292   C29       single      1.092    0.020
 MR9      N6     C20       single      1.405    0.020
 MR9      C20    C19       single      1.487    0.020
 MR9      C20    C21       double      1.390    0.020
 MR9      C21    C22       single      1.390    0.020
 MR9      H21    C21       single      1.083    0.020
 MR9      C22    C23       double      1.390    0.020
 MR9      H22    C22       single      1.083    0.020
 MR9      C23    C24       single      1.390    0.020
 MR9      C25    C23       single      1.500    0.020
 MR9      F1     C25       single      1.320    0.020
 MR9      F2     C25       single      1.320    0.020
 MR9      F3     C25       single      1.320    0.020
 MR9      C24    C19       double      1.390    0.020
 MR9      H24    C24       single      1.083    0.020
 MR9      C19    N4        single      1.350    0.020
 MR9      N4     C17       single      1.330    0.020
 MR9      HN4    N4        single      1.010    0.020
 MR9      C17    O2        double      1.220    0.020
 MR9      C12    C17       single      1.500    0.020
 MR9      C12    C11       single      1.390    0.020
 MR9      C13    C12       double      1.390    0.020
 MR9      C11    C10       double      1.390    0.020
 MR9      H11    C11       single      1.083    0.020
 MR9      C14    C13       single      1.390    0.020
 MR9      H13    C13       single      1.083    0.020
 MR9      C15    C14       double      1.390    0.020
 MR9      H14    C14       single      1.083    0.020
 MR9      C10    C15       single      1.487    0.020
 MR9      C16    C15       single      1.506    0.020
 MR9      H161   C16       single      1.059    0.020
 MR9      H162   C16       single      1.059    0.020
 MR9      H163   C16       single      1.059    0.020
 MR9      O1     C10       single      1.370    0.020
 MR9      C9     O1        single      1.370    0.020
 MR9      C5     C9        double      1.487    0.020
 MR9      C9     N3        single      1.350    0.020
 MR9      N3     C8        double      1.337    0.020
 MR9      C8     C7        single      1.390    0.020
 MR9      H8     C8        single      1.083    0.020
 MR9      C7     C6        double      1.390    0.020
 MR9      H7     C7        single      1.083    0.020
 MR9      C6     C5        single      1.390    0.020
 MR9      H6     C6        single      1.083    0.020
 MR9      C2     C5        single      1.487    0.020
 MR9      C2     N1        single      1.350    0.020
 MR9      C3     C2        double      1.390    0.020
 MR9      N1     C1        double      1.350    0.020
 MR9      C4     C3        single      1.390    0.020
 MR9      H3     C3        single      1.083    0.020
 MR9      N2     C4        double      1.337    0.020
 MR9      H4     C4        single      1.083    0.020
 MR9      C1     N2        single      1.350    0.020
 MR9      N5     C1        single      1.350    0.020
 MR9      C18    N5        single      1.450    0.020
 MR9      HN5    N5        single      1.010    0.020
 MR9      H181   C18       single      1.059    0.020
 MR9      H182   C18       single      1.059    0.020
 MR9      H183   C18       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
 MR9      O2     C17    N4      123.000    3.000
 MR9      O2     C17    C12     120.500    3.000
 MR9      N4     C17    C12     120.000    3.000
 MR9      C17    N4     HN4     120.000    3.000
 MR9      C17    N4     C19     120.000    3.000
 MR9      HN4    N4     C19     120.000    3.000
 MR9      N4     C19    C24     120.000    3.000
 MR9      N4     C19    C20     120.000    3.000
 MR9      C24    C19    C20     120.000    3.000
 MR9      C19    C24    H24     120.000    3.000
 MR9      C19    C24    C23     120.000    3.000
 MR9      H24    C24    C23     120.000    3.000
 MR9      C24    C23    C25     120.000    3.000
 MR9      C24    C23    C22     120.000    3.000
 MR9      C25    C23    C22     120.000    3.000
 MR9      C23    C25    F1      109.470    3.000
 MR9      C23    C25    F3      109.470    3.000
 MR9      C23    C25    F2      109.470    3.000
 MR9      F1     C25    F3      109.470    3.000
 MR9      F1     C25    F2      109.470    3.000
 MR9      F3     C25    F2      109.470    3.000
 MR9      C23    C22    H22     120.000    3.000
 MR9      C23    C22    C21     120.000    3.000
 MR9      H22    C22    C21     120.000    3.000
 MR9      C22    C21    H21     120.000    3.000
 MR9      C22    C21    C20     120.000    3.000
 MR9      H21    C21    C20     120.000    3.000
 MR9      C19    C20    N6      120.000    3.000
 MR9      C19    C20    C21     120.000    3.000
 MR9      N6     C20    C21     120.000    3.000
 MR9      C20    N6     C29     109.500    3.000
 MR9      C20    N6     C26     109.500    3.000
 MR9      C29    N6     C26     109.470    3.000
 MR9      N6     C29    H291    109.470    3.000
 MR9      N6     C29    H292    109.470    3.000
 MR9      N6     C29    C28     109.470    3.000
 MR9      H291   C29    H292    107.900    3.000
 MR9      H291   C29    C28     109.470    3.000
 MR9      H292   C29    C28     109.470    3.000
 MR9      C29    C28    H281    109.470    3.000
 MR9      C29    C28    H282    109.470    3.000
 MR9      C29    C28    O3      109.470    3.000
 MR9      H281   C28    H282    107.900    3.000
 MR9      H281   C28    O3      109.470    3.000
 MR9      H282   C28    O3      109.470    3.000
 MR9      C28    O3     C27     111.800    3.000
 MR9      O3     C27    H272    109.470    3.000
 MR9      O3     C27    H271    109.470    3.000
 MR9      O3     C27    C26     109.470    3.000
 MR9      H272   C27    H271    107.900    3.000
 MR9      H272   C27    C26     109.470    3.000
 MR9      H271   C27    C26     109.470    3.000
 MR9      N6     C26    H262    109.470    3.000
 MR9      N6     C26    H261    109.470    3.000
 MR9      N6     C26    C27     109.470    3.000
 MR9      H262   C26    H261    107.900    3.000
 MR9      H262   C26    C27     109.470    3.000
 MR9      H261   C26    C27     109.470    3.000
 MR9      C17    C12    C13     120.000    3.000
 MR9      C17    C12    C11     120.000    3.000
 MR9      C13    C12    C11     120.000    3.000
 MR9      C12    C13    H13     120.000    3.000
 MR9      C12    C13    C14     120.000    3.000
 MR9      H13    C13    C14     120.000    3.000
 MR9      C13    C14    H14     120.000    3.000
 MR9      C13    C14    C15     120.000    3.000
 MR9      H14    C14    C15     120.000    3.000
 MR9      C14    C15    C16     120.000    3.000
 MR9      C14    C15    C10     120.000    3.000
 MR9      C16    C15    C10     120.000    3.000
 MR9      C15    C16    H163    109.470    3.000
 MR9      C15    C16    H162    109.470    3.000
 MR9      C15    C16    H161    109.470    3.000
 MR9      H163   C16    H162    109.470    3.000
 MR9      H163   C16    H161    109.470    3.000
 MR9      H162   C16    H161    109.470    3.000
 MR9      C15    C10    C11     120.000    3.000
 MR9      C15    C10    O1      120.000    3.000
 MR9      C11    C10    O1      120.000    3.000
 MR9      C10    C11    H11     120.000    3.000
 MR9      C10    C11    C12     120.000    3.000
 MR9      H11    C11    C12     120.000    3.000
 MR9      C10    O1     C9      120.000    3.000
 MR9      O1     C9     C5      120.000    3.000
 MR9      O1     C9     N3      120.000    3.000
 MR9      C5     C9     N3      120.000    3.000
 MR9      C9     C5     C6      120.000    3.000
 MR9      C9     C5     C2      120.000    3.000
 MR9      C6     C5     C2      120.000    3.000
 MR9      C5     C6     H6      120.000    3.000
 MR9      C5     C6     C7      120.000    3.000
 MR9      H6     C6     C7      120.000    3.000
 MR9      C6     C7     H7      120.000    3.000
 MR9      C6     C7     C8      120.000    3.000
 MR9      H7     C7     C8      120.000    3.000
 MR9      C7     C8     H8      120.000    3.000
 MR9      C7     C8     N3      120.000    3.000
 MR9      H8     C8     N3      120.000    3.000
 MR9      C8     N3     C9      120.000    3.000
 MR9      C5     C2     C3      120.000    3.000
 MR9      C5     C2     N1      120.000    3.000
 MR9      C3     C2     N1      120.000    3.000
 MR9      C2     C3     H3      120.000    3.000
 MR9      C2     C3     C4      120.000    3.000
 MR9      H3     C3     C4      120.000    3.000
 MR9      C3     C4     H4      120.000    3.000
 MR9      C3     C4     N2      120.000    3.000
 MR9      H4     C4     N2      120.000    3.000
 MR9      C4     N2     C1      120.000    3.000
 MR9      N2     C1     N1      120.000    3.000
 MR9      N2     C1     N5      120.000    3.000
 MR9      N1     C1     N5      120.000    3.000
 MR9      C1     N1     C2      120.000    3.000
 MR9      C1     N5     HN5     120.000    3.000
 MR9      C1     N5     C18     120.000    3.000
 MR9      HN5    N5     C18     118.500    3.000
 MR9      N5     C18    H183    109.470    3.000
 MR9      N5     C18    H182    109.470    3.000
 MR9      N5     C18    H181    109.470    3.000
 MR9      H183   C18    H182    109.470    3.000
 MR9      H183   C18    H181    109.470    3.000
 MR9      H182   C18    H181    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
 MR9      CONST_1  O2     C17    N4     C19        0.000    0.000   0
 MR9      var_1    C17    N4     C19    C20     -179.991   20.000   1
 MR9      CONST_2  N4     C19    C24    C23      180.000    0.000   0
 MR9      CONST_3  C19    C24    C23    C22        0.000    0.000   0
 MR9      var_2    C24    C23    C25    F2      -179.961   20.000   1
 MR9      CONST_4  C24    C23    C22    C21        0.000    0.000   0
 MR9      CONST_5  C23    C22    C21    C20        0.000    0.000   0
 MR9      CONST_6  N4     C19    C20    N6         0.000    0.000   0
 MR9      CONST_7  C19    C20    C21    C22        0.000    0.000   0
 MR9      var_3    C19    C20    N6     C26       89.887   20.000   1
 MR9      var_4    C20    N6     C29    C28      150.000   20.000   1
 MR9      var_5    N6     C29    C28    O3        60.000   20.000   3
 MR9      var_6    C29    C28    O3     C27      -60.000   20.000   1
 MR9      var_7    C28    O3     C27    C26       60.000   20.000   1
 MR9      var_8    C20    N6     C26    C27     -150.000   20.000   1
 MR9      var_9    N6     C26    C27    O3       -60.000   20.000   3
 MR9      var_10   O2     C17    C12    C13       28.721   20.000   1
 MR9      CONST_8  C17    C12    C11    C10      180.000    0.000   0
 MR9      CONST_9  C17    C12    C13    C14      180.000    0.000   0
 MR9      CONST_10 C12    C13    C14    C15        0.000    0.000   0
 MR9      CONST_11 C13    C14    C15    C10        0.000    0.000   0
 MR9      var_11   C14    C15    C16    H161     177.019   20.000   1
 MR9      CONST_12 C14    C15    C10    O1       180.000    0.000   0
 MR9      CONST_13 C15    C10    C11    C12        0.000    0.000   0
 MR9      var_12   C15    C10    O1     C9       119.949   20.000   1
 MR9      var_13   C10    O1     C9     C5       135.031   20.000   1
 MR9      CONST_14 O1     C9     N3     C8       180.000    0.000   0
 MR9      CONST_15 O1     C9     C5     C2         0.000    0.000   0
 MR9      CONST_16 C9     C5     C6     C7         0.000    0.000   0
 MR9      CONST_17 C5     C6     C7     C8         0.000    0.000   0
 MR9      CONST_18 C6     C7     C8     N3         0.000    0.000   0
 MR9      CONST_19 C7     C8     N3     C9         0.000    0.000   0
 MR9      CONST_20 C9     C5     C2     C3       180.000    0.000   0
 MR9      CONST_21 C5     C2     N1     C1       180.000    0.000   0
 MR9      CONST_22 C5     C2     C3     C4       180.000    0.000   0
 MR9      CONST_23 C2     C3     C4     N2         0.000    0.000   0
 MR9      CONST_24 C3     C4     N2     C1         0.000    0.000   0
 MR9      CONST_25 C4     N2     C1     N5       180.000    0.000   0
 MR9      CONST_26 N2     C1     N1     C2         0.000    0.000   0
 MR9      var_14   N2     C1     N5     C18      179.899   20.000   1
 MR9      var_15   C1     N5     C18    H181      -0.348   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
 MR9      chir_01  N6     C26    C29    C20       negativ
 MR9      chir_02  C25    C23    F2     F3        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
 MR9      plan-1    C20       0.020
 MR9      plan-1    N6        0.020
 MR9      plan-1    C21       0.020
 MR9      plan-1    C19       0.020
 MR9      plan-1    C22       0.020
 MR9      plan-1    C23       0.020
 MR9      plan-1    C24       0.020
 MR9      plan-1    H21       0.020
 MR9      plan-1    H22       0.020
 MR9      plan-1    C25       0.020
 MR9      plan-1    H24       0.020
 MR9      plan-1    N4        0.020
 MR9      plan-1    HN4       0.020
 MR9      plan-2    N4        0.020
 MR9      plan-2    C19       0.020
 MR9      plan-2    C17       0.020
 MR9      plan-2    HN4       0.020
 MR9      plan-3    C17       0.020
 MR9      plan-3    N4        0.020
 MR9      plan-3    O2        0.020
 MR9      plan-3    C12       0.020
 MR9      plan-3    HN4       0.020
 MR9      plan-4    C12       0.020
 MR9      plan-4    C17       0.020
 MR9      plan-4    C11       0.020
 MR9      plan-4    C13       0.020
 MR9      plan-4    C14       0.020
 MR9      plan-4    C15       0.020
 MR9      plan-4    C10       0.020
 MR9      plan-4    H11       0.020
 MR9      plan-4    H13       0.020
 MR9      plan-4    H14       0.020
 MR9      plan-4    C16       0.020
 MR9      plan-4    O1        0.020
 MR9      plan-5    C9        0.020
 MR9      plan-5    O1        0.020
 MR9      plan-5    N3        0.020
 MR9      plan-5    C5        0.020
 MR9      plan-5    C8        0.020
 MR9      plan-5    C7        0.020
 MR9      plan-5    C6        0.020
 MR9      plan-5    H8        0.020
 MR9      plan-5    H7        0.020
 MR9      plan-5    H6        0.020
 MR9      plan-5    C2        0.020
 MR9      plan-6    C2        0.020
 MR9      plan-6    C5        0.020
 MR9      plan-6    N1        0.020
 MR9      plan-6    C3        0.020
 MR9      plan-6    C4        0.020
 MR9      plan-6    N2        0.020
 MR9      plan-6    C1        0.020
 MR9      plan-6    H3        0.020
 MR9      plan-6    H4        0.020
 MR9      plan-6    N5        0.020
 MR9      plan-6    HN5       0.020
 MR9      plan-7    N5        0.020
 MR9      plan-7    C1        0.020
 MR9      plan-7    C18       0.020
 MR9      plan-7    HN5       0.020
# ------------------------------------------------------