# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 21:37:09 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 35S  35S  '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid'  ligand  69  38  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_35S
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 35S  CL1  CL  CL     0  -0.134  -2.7922   3.3614   4.1040
 35S  C9   C   CR6    0  -0.055  -2.0529   2.3428   2.9095
 35S  C24  C   CR16   0  -0.201  -1.7507   1.0271   3.2308
 35S  C25  C   CR16   0  -0.307  -1.1593   0.2155   2.2761
 35S  C27  C   CR16   0  -0.199  -1.7701   2.8570   1.6557
 35S  C28  C   CR16   0  -0.302  -1.1733   2.0317   0.7121
 35S  C6   C   CR6    0   0.132  -0.8646   0.7102   1.0086
 35S  C7   C   CH1    0  -0.118  -0.2884  -0.1918  -0.0603
 35S  N2   N   NT     0  -0.495   0.8069  -1.0104   0.4626
 35S  C8   C   CH1    0  -0.144   1.9906  -0.1911   0.7440
 35S  C11  C   C      0   0.623   0.8739  -2.3674   0.4320
 35S  O1   O   O      0  -0.490   1.8837  -2.9611   0.7743
 35S  C12  C   CT     0  -0.250  -0.3245  -3.1454  -0.1111
 35S  C13  C   CH2    0  -0.517  -1.3377  -3.4499   1.0156
 35S  C14  C   C      0   0.414  -0.7142  -4.0833   2.2695
 35S  O2   O   OC    -1  -0.607  -0.5876  -5.3235   2.2929
 35S  O3   O   O      0  -0.591  -0.3856  -3.2910   3.1791
 35S  C15  C   CH2    0  -0.394  -0.9786  -2.3288  -1.2288
 35S  C16  C   CH1    0  -0.402  -1.4409  -0.9719  -0.7308
 35S  C17  C   CR6    0   0.203  -2.0662  -0.1293  -1.8152
 35S  C18  C   CR16   0  -0.305  -1.3703   0.1901  -2.9800
 35S  C19  C   CR16   0  -0.244  -1.9578   0.9726  -3.9611
 35S  C20  C   CR16   0  -0.233  -3.2501   1.4558  -3.8028
 35S  C21  C   CR6    0  -0.019  -3.9343   1.1375  -2.6424
 35S  CL2  CL  CL     0  -0.132  -5.5478   1.7327  -2.4137
 35S  C22  C   CR16   0  -0.283  -3.3587   0.3550  -1.6525
 35S  C10  C   CH2    0  -0.415   2.8589  -0.5664   1.9525
 35S  C23  C   CH3    0  -0.705   2.0846  -0.7001   3.2531
 35S  C26  C   CH3    0  -0.633   0.1781  -4.4553  -0.7200
 35S  C29  C   C      0   0.323   4.4772   1.3670  -1.4196
 35S  C30  C   C1     0  -0.380   4.5005   0.6019  -2.5873
 35S  C31  C   C1     0  -0.141   3.6502  -0.4817  -2.6802
 35S  C4   C   C1     0  -0.349   2.8065  -0.7873  -1.6197
 35S  C5   C   C      0   0.274   2.8483   0.0206  -0.4928
 35S  N1   N   N      0  -0.465   3.6642   1.0704  -0.4114
 35S  C1   C   CH2    0  -0.478   6.7493   2.5868  -1.7533
 35S  C2   C   CH2    0  -0.479   5.7093   3.4404  -2.3894
 35S  C3   C   CH1    0  -0.356   5.3371   2.5564  -1.2283
 35S  H1   H   HCR6   0   0.277  -1.9729   0.6387   4.2157
 35S  H2   H   HCR6   0   0.282  -0.9137  -0.8100   2.5318
 35S  H3   H   HCR6   0   0.278  -2.0049   3.8847   1.4140
 35S  H4   H   HCR6   0   0.258  -0.9456   2.4326  -0.2684
 35S  H5   H   HCH1   0   0.273   0.1621   0.4499  -0.8267
 35S  H6   H   HCH1   0   0.264   1.5926   0.7974   0.9933
 35S  H7   H   HCH2   0   0.225  -1.8454  -2.5349   1.3218
 35S  H8   H   HCH2   0   0.224  -2.0971  -4.1106   0.5857
 35S  H10  H   HCH2   0   0.239  -0.2656  -2.2187  -2.0529
 35S  H11  H   HCH2   0   0.258  -1.8331  -2.8777  -1.6328
 35S  H12  H   HCH1   0   0.282  -2.2144  -1.1424   0.0200
 35S  H13  H   HCR6   0   0.250  -0.3587  -0.1676  -3.1314
 35S  H14  H   HCR6   0   0.268  -1.4081   1.2135  -4.8614
 35S  H15  H   HCR6   0   0.279  -3.7100   2.0663  -4.5676
 35S  H16  H   HCR6   0   0.273  -3.9125   0.1225  -0.7519
 35S  H17  H   HCH2   0   0.234   3.4355  -1.4661   1.7554
 35S  H18  H   HCH2   0   0.227   3.5797   0.2488   2.0488
 35S  H19  H   HCH3   0   0.224   2.7706  -0.9181   4.0734
 35S  H20  H   HCH3   0   0.211   1.5651   0.2270   3.5028
 35S  H21  H   HCH3   0   0.260   1.3456  -1.4982   3.2117
 35S  H22  H   HCH3   0   0.243   0.6425  -5.1018   0.0184
 35S  H23  H   HCH3   0   0.221  -0.6655  -4.9950  -1.1536
 35S  H24  H   HCH3   0   0.218   0.8979  -4.2695  -1.5194
 35S  H27  H   H      0   0.252   2.1388  -1.6319  -1.6967
 35S  H28  H   HCH2   0   0.256   7.1047   1.7183  -2.2942
 35S  H29  H   HCH2   0   0.264   7.4974   3.0597  -1.1305
 35S  H30  H   HCH2   0   0.265   5.7338   4.5074  -2.2103
 35S  H31  H   HCH2   0   0.256   5.3455   3.1607  -3.3706
 35S  H32  H   HCH1   0   0.264   5.1681   3.0524  -0.2803
 35S  H25  H   H      0   0.260   5.1615   0.8509  -3.4074
 35S  H26  H   H      0   0.270   3.6394  -1.0922  -3.5738

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
_chem_comp_bond.value_dist_neutron
 35S  C31  C30  aromatic  1.380  0.020  1.380
 35S  C31  C4   aromatic  1.389  0.020  1.389
 35S  C30  C29  aromatic  1.396  0.020  1.396
 35S  C4   C5   aromatic  1.387  0.020  1.387
 35S  C29  C3   single    1.480  0.020  1.480
 35S  C29  N1   aromatic  1.329  0.020  1.329
 35S  C3   C2   single    1.506  0.020  1.506
 35S  C3   C1   single    1.507  0.020  1.507
 35S  C2   C1   single    1.488  0.020  1.488
 35S  C5   N1   aromatic  1.332  0.020  1.332
 35S  C5   C8   single    1.520  0.020  1.520
 35S  C8   C10  single    1.535  0.020  1.535
 35S  C8   N2   single    1.467  0.020  1.467
 35S  C10  C23  single    1.520  0.020  1.520
 35S  C27  C28  aromatic  1.388  0.020  1.388
 35S  C27  C9   aromatic  1.384  0.020  1.384
 35S  C28  C6   aromatic  1.389  0.020  1.389
 35S  N2   C7   single    1.464  0.020  1.464
 35S  N2   C11  single    1.359  0.020  1.359
 35S  O1   C11  double    1.220  0.020  1.220
 35S  CL1  C9   single    1.735  0.020  1.735
 35S  C9   C24  aromatic  1.388  0.020  1.388
 35S  C6   C7   single    1.513  0.020  1.513
 35S  C6   C25  aromatic  1.392  0.020  1.392
 35S  C7   C16  single    1.545  0.020  1.545
 35S  C11  C12  single    1.528  0.020  1.528
 35S  C24  C25  aromatic  1.386  0.020  1.386
 35S  C18  C19  aromatic  1.386  0.020  1.386
 35S  C18  C17  aromatic  1.394  0.020  1.394
 35S  C19  C20  aromatic  1.389  0.020  1.389
 35S  C26  C12  single    1.529  0.020  1.529
 35S  C16  C17  single    1.509  0.020  1.509
 35S  C16  C15  single    1.518  0.020  1.518
 35S  C12  C15  single    1.531  0.020  1.531
 35S  C12  C13  single    1.546  0.020  1.546
 35S  C17  C22  aromatic  1.390  0.020  1.390
 35S  C20  C21  aromatic  1.384  0.020  1.384
 35S  C22  C21  aromatic  1.387  0.020  1.387
 35S  C21  CL2  single    1.735  0.020  1.735
 35S  C13  C14  single    1.537  0.020  1.537
 35S  C14  O3   deloc     1.250  0.020  1.250
 35S  C14  O2   deloc     1.247  0.020  1.247
 35S  C24  H1   single    0.930  0.020  1.080
 35S  C25  H2   single    0.930  0.020  1.080
 35S  C27  H3   single    0.930  0.020  1.080
 35S  C28  H4   single    0.930  0.020  1.080
 35S  C7   H5   single    0.970  0.020  1.090
 35S  C8   H6   single    0.970  0.020  1.090
 35S  C13  H7   single    0.970  0.020  1.090
 35S  C13  H8   single    0.970  0.020  1.090
 35S  C15  H10  single    0.970  0.020  1.090
 35S  C15  H11  single    0.970  0.020  1.090
 35S  C16  H12  single    0.970  0.020  1.090
 35S  C18  H13  single    0.930  0.020  1.080
 35S  C19  H14  single    0.930  0.020  1.080
 35S  C20  H15  single    0.930  0.020  1.080
 35S  C22  H16  single    0.930  0.020  1.080
 35S  C10  H17  single    0.970  0.020  1.090
 35S  C10  H18  single    0.970  0.020  1.090
 35S  C23  H19  single    0.970  0.020  1.090
 35S  C23  H20  single    0.970  0.020  1.090
 35S  C23  H21  single    0.970  0.020  1.090
 35S  C26  H22  single    0.970  0.020  1.090
 35S  C26  H23  single    0.970  0.020  1.090
 35S  C26  H24  single    0.970  0.020  1.090
 35S  C30  H25  single    0.930  0.020  1.080
 35S  C31  H26  single    0.930  0.020  1.080
 35S  C4   H27  single    0.930  0.020  1.080
 35S  C1   H28  single    0.970  0.020  1.090
 35S  C1   H29  single    0.970  0.020  1.090
 35S  C2   H30  single    0.970  0.020  1.090
 35S  C2   H31  single    0.970  0.020  1.090
 35S  C3   H32  single    0.970  0.020  1.090

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
 35S  C27  C9   C24  121.16  3.000
 35S  C24  C9   CL1  119.34  3.000
 35S  C27  C9   CL1  119.51  3.000
 35S  H1   C24  C25  120.31  3.000
 35S  H1   C24  C9   120.43  3.000
 35S  C25  C24  C9   119.26  3.000
 35S  H2   C25  C6   120.16  3.000
 35S  H2   C25  C24  119.20  3.000
 35S  C6   C25  C24  120.63  3.000
 35S  H3   C27  C28  120.42  3.000
 35S  H3   C27  C9   120.73  3.000
 35S  C28  C27  C9   118.85  3.000
 35S  H4   C28  C6   119.90  3.000
 35S  H4   C28  C27  119.04  3.000
 35S  C6   C28  C27  121.06  3.000
 35S  C7   C6   C28  120.07  3.000
 35S  C7   C6   C25  120.81  3.000
 35S  C28  C6   C25  119.03  3.000
 35S  H5   C7   C16  107.38  3.000
 35S  H5   C7   N2   105.64  3.000
 35S  C16  C7   N2   115.52  3.000
 35S  H5   C7   C6   107.55  3.000
 35S  C16  C7   C6   108.89  3.000
 35S  N2   C7   C6   111.47  3.000
 35S  C11  N2   C8   121.49  3.000
 35S  C11  N2   C7   125.96  3.000
 35S  C8   N2   C7   111.09  3.000
 35S  H6   C8   C5   105.35  3.000
 35S  H6   C8   C10  104.32  3.000
 35S  C5   C8   C10  110.83  3.000
 35S  H6   C8   N2   104.76  3.000
 35S  C10  C8   N2   118.10  3.000
 35S  C5   C8   N2   112.15  3.000
 35S  C12  C11  O1   120.05  3.000
 35S  C12  C11  N2   118.53  3.000
 35S  O1   C11  N2   121.35  3.000
 35S  C26  C12  C15  107.85  3.000
 35S  C15  C12  C13  110.92  3.000
 35S  C26  C12  C13  109.69  3.000
 35S  C13  C12  C11  110.81  3.000
 35S  C15  C12  C11  108.84  3.000
 35S  C26  C12  C11  108.65  3.000
 35S  H8   C13  H7   107.09  3.000
 35S  H8   C13  C14  110.67  3.000
 35S  H7   C13  C14  107.79  3.000
 35S  H8   C13  C12  106.71  3.000
 35S  H7   C13  C12  110.16  3.000
 35S  C14  C13  C12  114.20  3.000
 35S  O3   C14  O2   126.16  3.000
 35S  O2   C14  C13  117.80  3.000
 35S  O3   C14  C13  116.04  3.000
 35S  H11  C15  H10  106.34  3.000
 35S  H11  C15  C16  109.40  3.000
 35S  H10  C15  C16  110.82  3.000
 35S  H11  C15  C12  109.64  3.000
 35S  H10  C15  C12  108.95  3.000
 35S  C16  C15  C12  111.56  3.000
 35S  H12  C16  C17  106.73  3.000
 35S  H12  C16  C15  107.58  3.000
 35S  C17  C16  C15  112.94  3.000
 35S  H12  C16  C7   108.00  3.000
 35S  C15  C16  C7   111.52  3.000
 35S  C17  C16  C7   109.82  3.000
 35S  C22  C17  C18  118.83  3.000
 35S  C22  C17  C16  119.73  3.000
 35S  C18  C17  C16  121.44  3.000
 35S  H13  C18  C19  118.90  3.000
 35S  H13  C18  C17  120.47  3.000
 35S  C19  C18  C17  120.63  3.000
 35S  H14  C19  C20  119.35  3.000
 35S  H14  C19  C18  119.97  3.000
 35S  C20  C19  C18  120.68  3.000
 35S  H15  C20  C21  120.84  3.000
 35S  H15  C20  C19  120.76  3.000
 35S  C21  C20  C19  118.40  3.000
 35S  C22  C21  CL2  119.05  3.000
 35S  CL2  C21  C20  119.42  3.000
 35S  C22  C21  C20  121.53  3.000
 35S  H16  C22  C21  120.18  3.000
 35S  H16  C22  C17  119.89  3.000
 35S  C21  C22  C17  119.94  3.000
 35S  H18  C10  H17  106.48  3.000
 35S  H18  C10  C23  109.05  3.000
 35S  H17  C10  C23  110.66  3.000
 35S  H18  C10  C8   105.09  3.000
 35S  H17  C10  C8   111.10  3.000
 35S  C23  C10  C8   114.03  3.000
 35S  H21  C23  H20  107.96  3.000
 35S  H21  C23  H19  107.99  3.000
 35S  H20  C23  H19  107.26  3.000
 35S  H21  C23  C10  112.21  3.000
 35S  H20  C23  C10  111.32  3.000
 35S  H19  C23  C10  109.91  3.000
 35S  H24  C26  H23  107.63  3.000
 35S  H24  C26  H22  108.50  3.000
 35S  H23  C26  H22  107.84  3.000
 35S  H24  C26  C12  111.25  3.000
 35S  H23  C26  C12  109.13  3.000
 35S  H22  C26  C12  112.32  3.000
 35S  C3   C29  N1   115.90  3.000
 35S  N1   C29  C30  121.50  3.000
 35S  C3   C29  C30  122.60  3.000
 35S  H25  C30  C31  120.38  3.000
 35S  H25  C30  C29  121.19  3.000
 35S  C31  C30  C29  118.43  3.000
 35S  H26  C31  C4   120.00  3.000
 35S  H26  C31  C30  120.30  3.000
 35S  C4   C31  C30  119.69  3.000
 35S  H27  C4   C5   122.16  3.000
 35S  H27  C4   C31  119.56  3.000
 35S  C5   C4   C31  118.28  3.000
 35S  N1   C5   C4   121.81  3.000
 35S  N1   C5   C8   113.93  3.000
 35S  C4   C5   C8   124.26  3.000
 35S  C5   N1   C29  120.29  3.000
 35S  H29  C1   H28  114.26  3.000
 35S  H29  C1   C3   117.14  3.000
 35S  H28  C1   C3   117.73  3.000
 35S  H29  C1   C2   118.58  3.000
 35S  H28  C1   C2   118.41  3.000
 35S  C3   C1   C2    60.37  3.000
 35S  H31  C2   H30  114.34  3.000
 35S  H31  C2   C3   117.63  3.000
 35S  H30  C2   C3   117.17  3.000
 35S  H31  C2   C1   118.28  3.000
 35S  H30  C2   C1   118.62  3.000
 35S  C3   C2   C1    60.43  3.000
 35S  H32  C3   C2   116.40  3.000
 35S  H32  C3   C1   116.23  3.000
 35S  C2   C3   C1    59.20  3.000
 35S  H32  C3   C29  112.98  3.000
 35S  C1   C3   C29  121.04  3.000
 35S  C2   C3   C29  121.04  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
 35S  CONST_01  C6   C28  C27  C9      0.00   0.0  0
 35S  CONST_02  C6   C25  C24  C9      0.00   0.0  0
 35S  CONST_03  C28  C27  C9   C24     0.00   0.0  0
 35S  CONST_04  C28  C6   C25  C24     0.00   0.0  0
 35S  CONST_05  C27  C28  C6   C25     0.00   0.0  0
 35S  CONST_06  C27  C9   C24  C25     0.00   0.0  0
 35S  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 35S  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 35S  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 35S  CONST_10  C21  C22  C17  C18     0.00   0.0  0
 35S  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 35S  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 35S  CONST_13  C4   C31  C30  C29     0.00   0.0  0
 35S  CONST_14  C4   C5   N1   C29     0.00   0.0  0
 35S  CONST_15  C5   C4   C31  C30     0.00   0.0  0
 35S  CONST_16  C5   N1   C29  C30     0.00   0.0  0
 35S  CONST_17  N1   C29  C30  C31     0.00   0.0  0
 35S  CONST_18  N1   C5   C4   C31     0.00   0.0  0
 35S  CONST_19  C7   C6   C25  C24   180.00   0.0  0
 35S  CONST_20  C7   C6   C28  C27   180.00   0.0  0
 35S  CONST_21  C19  C18  C17  C16   180.00   0.0  0
 35S  CONST_22  C21  C22  C17  C16   180.00   0.0  0
 35S  CONST_23  C3   C29  C30  C31   180.00   0.0  0
 35S  CONST_24  C3   C29  N1   C5    180.00   0.0  0
 35S  CONST_25  C12  C11  N2   C7      0.00   0.0  0
 35S  CONST_26  C28  C27  C9   CL1   180.00   0.0  0
 35S  CONST_27  C25  C24  C9   CL1   180.00   0.0  0
 35S  CONST_28  C31  C4   C5   C8    180.00   0.0  0
 35S  CONST_29  C29  N1   C5   C8    180.00   0.0  0
 35S  CONST_30  CL2  C21  C22  C17   180.00   0.0  0
 35S  CONST_31  CL2  C21  C20  C19   180.00   0.0  0
 35S  CONST_32  O1   C11  N2   C7    180.00   0.0  0
 35S  CONST_33  C12  C11  N2   C8    180.00   0.0  0
 35S  CONST_34  H4   C28  C27  C9    180.00   0.0  0
 35S  CONST_35  H2   C25  C24  C9    180.00   0.0  0
 35S  CONST_36  H3   C27  C9   C24   180.00   0.0  0
 35S  CONST_37  H1   C24  C9   C27   180.00   0.0  0
 35S  CONST_38  H13  C18  C17  C16     0.00   0.0  0
 35S  CONST_39  H16  C22  C17  C16     0.00   0.0  0
 35S  CONST_40  H14  C19  C18  C17   180.00   0.0  0
 35S  CONST_41  H15  C20  C19  C18   180.00   0.0  0
 35S  CONST_42  H26  C31  C30  C29   180.00   0.0  0
 35S  CONST_43  H27  C4   C31  C30   180.00   0.0  0
 35S  CONST_44  H25  C30  C31  C4    180.00   0.0  0
 35S  CONST_45  O1   C11  N2   C8      0.00   0.0  0
 35S  Var_01    C1   C2   C3   C29  -109.99  30.0  1
 35S  Var_02    C2   C3   C29  C30    33.04  30.0  2
 35S  Var_03    O3   C14  C13  C12    93.73  30.0  3
 35S  Var_04    H19  C23  C10  C8   -177.18  30.0  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
 35S  chir_01  C7   N2   C6   C16  positiv
 35S  chir_02  C8   N2   C5   C10  positiv
 35S  chir_03  C12  C11  C15  C13  positiv
 35S  chir_04  C16  C7   C17  C15  negativ
 35S  chir_05  C3   C29  C2   C1   both

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
 35S  plan-1  CL1  0.020
 35S  plan-1  C9   0.020
 35S  plan-1  C24  0.020
 35S  plan-1  C25  0.020
 35S  plan-1  C27  0.020
 35S  plan-1  C28  0.020
 35S  plan-1  C6   0.020
 35S  plan-1  C7   0.020
 35S  plan-1  H1   0.020
 35S  plan-1  H2   0.020
 35S  plan-1  H3   0.020
 35S  plan-1  H4   0.020
 35S  plan-2  C16  0.020
 35S  plan-2  C17  0.020
 35S  plan-2  C18  0.020
 35S  plan-2  C19  0.020
 35S  plan-2  C20  0.020
 35S  plan-2  C21  0.020
 35S  plan-2  CL2  0.020
 35S  plan-2  C22  0.020
 35S  plan-2  H13  0.020
 35S  plan-2  H14  0.020
 35S  plan-2  H15  0.020
 35S  plan-2  H16  0.020
 35S  plan-3  C8   0.020
 35S  plan-3  C29  0.020
 35S  plan-3  C30  0.020
 35S  plan-3  C31  0.020
 35S  plan-3  C4   0.020
 35S  plan-3  C5   0.020
 35S  plan-3  N1   0.020
 35S  plan-3  C3   0.020
 35S  plan-3  H27  0.020
 35S  plan-3  H25  0.020
 35S  plan-3  H26  0.020
 35S  plan-4  C7   0.020
 35S  plan-4  N2   0.020
 35S  plan-4  C8   0.020
 35S  plan-4  C11  0.020
 35S  plan-4  O1   0.020
 35S  plan-4  C12  0.020
 35S  plan-5  C13  0.020
 35S  plan-5  C14  0.020
 35S  plan-5  O2   0.020
 35S  plan-5  O3   0.020

