# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 15:19:16 2021
#   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  70  38  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.130  13.7834  -11.1373  17.8806
 35S  C9   C   CR6   0  -0.054  12.0554  -11.1496  17.7400
 35S  C24  C   CR16  0  -0.195  11.3149  -12.0130  18.5345
 35S  C25  C   CR16  0  -0.295   9.9350  -12.0141  18.4199
 35S  C27  C   CR16  0  -0.197  11.4378  -10.2979  16.8405
 35S  C28  C   CR16  0  -0.300  10.0538  -10.3181  16.7396
 35S  C6   C   CR6   0   0.128   9.2875  -11.1730  17.5211
 35S  C7   C   CH1   0  -0.093   7.7792  -11.1115  17.4496
 35S  N2   N   NT    0  -0.492   7.1793  -12.3853  17.0218
 35S  C8   C   CH1   0  -0.149   7.6914  -12.9380  15.7604
 35S  C11  C   C     0   0.626   5.9401  -12.8005  17.3970
 35S  O1   O   O     0  -0.472   5.3513  -13.6683  16.7741
 35S  C12  C   CT    0  -0.240   5.3187  -12.2269  18.6733
 35S  C13  C   CH2   0  -0.548   5.8336  -13.1570  19.8085
 35S  C14  C   C     0   0.533   5.4574  -12.6805  21.1872
 35S  O2   O   OH1   0  -0.584   6.4679  -12.0799  21.8067
 35S  O3   O   O     0  -0.434   4.3672  -12.8135  21.6853
 35S  C15  C   CH2   0  -0.420   5.7362  -10.7713  18.8595
 35S  C16  C   CH1   0  -0.403   7.2436  -10.6155  18.7983
 35S  C17  C   CR6   0   0.213   7.7021   -9.1963  19.0241
 35S  C18  C   CR16  0  -0.316   7.2215   -8.1440  18.2482
 35S  C19  C   CR16  0  -0.247   7.6780   -6.8509  18.4527
 35S  C20  C   CR16  0  -0.234   8.6235   -6.5800  19.4318
 35S  C21  C   CR6   0  -0.018   9.0971   -7.6314  20.1985
 35S  CL2  CL  CL    0  -0.132  10.2824   -7.3223  21.4272
 35S  C22  C   CR16  0  -0.272   8.6489   -8.9285  20.0058
 35S  C10  C   CH2   0  -0.446   8.0036  -14.4370  15.7976
 35S  C23  C   CH3   0  -0.665   8.8424  -14.8773  16.9864
 35S  C26  C   CH3   0  -0.635   3.7960  -12.2956  18.5698
 35S  C29  C   CR6   0   0.303   5.6645  -10.7588  13.6384
 35S  C30  C   CR16  0  -0.356   5.3284  -11.5243  12.5243
 35S  C31  C   CR16  0  -0.145   5.7661  -12.8360  12.4735
 35S  C4   C   CR16  0  -0.372   6.5217  -13.3472  13.5183
 35S  C5   C   CR6   0   0.304   6.8141  -12.5138  14.5919
 35S  N1   N   N     0  -0.458   6.3892  -11.2573  14.6330
 35S  C1   C   CH2   0  -0.476   4.8531   -8.7999  15.1012
 35S  C2   C   CH2   0  -0.469   6.1128   -8.3513  14.4487
 35S  C3   C   CH1   0  -0.352   5.2276   -9.3489  13.7505
 35S  H1   H   HCR6  0   0.281  11.8066  -12.6732  19.2361
 35S  H2   H   HCR6  0   0.262   9.3634  -12.6888  19.0455
 35S  H3   H   HCR6  0   0.280  12.0222   -9.6267  16.2261
 35S  H4   H   HCR6  0   0.260   9.5703   -9.6496  16.0371
 35S  H5   H   HCH1  0   0.277   7.5158  -10.3710  16.6872
 35S  H6   H   HCH1  0   0.282   8.6521  -12.4411  15.5971
 35S  H7   H   HCH2  0   0.299   5.3938  -14.1451  19.6617
 35S  H8   H   HCH2  0   0.275   6.9156  -13.2799  19.7439
 35S  H9   H   HOH1  0   0.482   6.1840  -11.7623  22.6778
 35S  H10  H   HCH2  0   0.268   5.3503  -10.3746  19.8017
 35S  H11  H   HCH2  0   0.251   5.2629  -10.1748  18.0737
 35S  H12  H   HCH1  0   0.267   7.6788  -11.2242  19.5939
 35S  H13  H   HCR6  0   0.258   6.4853   -8.3204  17.4729
 35S  H14  H   HCR6  0   0.267   7.2980   -6.0421  17.8427
 35S  H15  H   HCR6  0   0.279   8.9822   -5.5723  19.5911
 35S  H16  H   HCR6  0   0.267   9.0417   -9.7338  20.6133
 35S  H17  H   HCH2  0   0.239   7.0877  -15.0240  15.7560
 35S  H18  H   HCH2  0   0.234   8.5590  -14.6669  14.8848
 35S  H19  H   HCH3  0   0.236   9.0233  -15.9514  16.9362
 35S  H20  H   HCH3  0   0.224   9.8136  -14.3815  17.0016
 35S  H21  H   HCH3  0   0.219   8.3492  -14.6736  17.9378
 35S  H22  H   HCH3  0   0.239   3.3342  -11.8518  19.4508
 35S  H23  H   HCH3  0   0.232   3.4447  -11.7375  17.7007
 35S  H24  H   HCH3  0   0.241   3.4386  -13.3194  18.4820
 35S  H26  H   HCR6  0   0.267   5.5174  -13.4627  11.6266
 35S  H27  H   HCR6  0   0.263   6.8621  -14.3715  13.4888
 35S  H28  H   HCH2  0   0.261   4.0199   -8.1115  15.1520
 35S  H29  H   HCH2  0   0.247   4.9286   -9.4870  15.9344
 35S  H30  H   HCH2  0   0.250   7.0525   -8.7215  14.8397
 35S  H31  H   HCH2  0   0.261   6.1530   -7.3497  14.0411
 35S  H32  H   HCH1  0   0.265   4.6592   -8.9826  12.9037
 35S  H25  H   HCR6  0   0.260   4.7417  -11.0987  11.7209

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  1.384  0.020  1.384
 35S  C31  C4   aromatic  1.387  0.020  1.387
 35S  C30  C29  aromatic  1.393  0.020  1.393
 35S  C4   C5   aromatic  1.390  0.020  1.390
 35S  C29  C3   single    1.480  0.020  1.480
 35S  C29  N1   aromatic  1.328  0.020  1.328
 35S  C3   C2   single    1.505  0.020  1.505
 35S  C3   C1   single    1.505  0.020  1.505
 35S  C2   C1   single    1.488  0.020  1.488
 35S  C5   N1   aromatic  1.327  0.020  1.327
 35S  C5   C8   single    1.522  0.020  1.522
 35S  C8   C10  single    1.532  0.020  1.532
 35S  C8   N2   single    1.469  0.020  1.469
 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    1.472  0.020  1.472
 35S  N2   C11  single    1.360  0.020  1.360
 35S  O1   C11  double    1.220  0.020  1.220
 35S  CL1  C9   single    1.734  0.020  1.734
 35S  C9   C24  aromatic  1.387  0.020  1.387
 35S  C6   C7   single    1.511  0.020  1.511
 35S  C6   C25  aromatic  1.391  0.020  1.391
 35S  C7   C16  single    1.534  0.020  1.534
 35S  C11  C12  single    1.531  0.020  1.531
 35S  C24  C25  aromatic  1.385  0.020  1.385
 35S  C18  C19  aromatic  1.386  0.020  1.386
 35S  C18  C17  aromatic  1.393  0.020  1.393
 35S  C19  C20  aromatic  1.388  0.020  1.388
 35S  C26  C12  single    1.528  0.020  1.528
 35S  C16  C17  single    1.508  0.020  1.508
 35S  C16  C15  single    1.517  0.020  1.517
 35S  C12  C15  single    1.526  0.020  1.526
 35S  C12  C13  single    1.555  0.020  1.555
 35S  C17  C22  aromatic  1.390  0.020  1.390
 35S  C20  C21  aromatic  1.385  0.020  1.385
 35S  C22  C21  aromatic  1.386  0.020  1.386
 35S  C21  CL2  single    1.735  0.020  1.735
 35S  C13  C14  single    1.506  0.020  1.506
 35S  C14  O3   double    1.206  0.020  1.206
 35S  C14  O2   single    1.329  0.020  1.329
 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  O2   H9   single    0.850  0.020  0.980
 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  121.12  3.000
 35S  C24  C9   CL1  119.34  3.000
 35S  C27  C9   CL1  119.54  3.000
 35S  H1   C24  C25  120.41  3.000
 35S  H1   C24  C9   120.58  3.000
 35S  C25  C24  C9   119.01  3.000
 35S  H2   C25  C6   120.28  3.000
 35S  H2   C25  C24  118.60  3.000
 35S  C6   C25  C24  121.13  3.000
 35S  H3   C27  C28  120.44  3.000
 35S  H3   C27  C9   120.66  3.000
 35S  C28  C27  C9   118.90  3.000
 35S  H4   C28  C6   119.89  3.000
 35S  H4   C28  C27  118.89  3.000
 35S  C6   C28  C27  121.22  3.000
 35S  C7   C6   C28  119.94  3.000
 35S  C7   C6   C25  121.32  3.000
 35S  C28  C6   C25  118.62  3.000
 35S  H5   C7   C16  108.03  3.000
 35S  H5   C7   N2   106.55  3.000
 35S  C16  C7   N2   113.15  3.000
 35S  H5   C7   C6   107.49  3.000
 35S  C16  C7   C6   108.67  3.000
 35S  N2   C7   C6   112.67  3.000
 35S  C11  N2   C8   116.08  3.000
 35S  C11  N2   C7   123.76  3.000
 35S  C8   N2   C7   115.66  3.000
 35S  H6   C8   C5   105.37  3.000
 35S  H6   C8   C10  105.62  3.000
 35S  C5   C8   C10  114.15  3.000
 35S  H6   C8   N2   105.27  3.000
 35S  C10  C8   N2   114.73  3.000
 35S  C5   C8   N2   110.70  3.000
 35S  C12  C11  O1   119.76  3.000
 35S  C12  C11  N2   119.05  3.000
 35S  O1   C11  N2   121.08  3.000
 35S  C26  C12  C15  108.90  3.000
 35S  C15  C12  C13  113.01  3.000
 35S  C26  C12  C13  110.64  3.000
 35S  C13  C12  C11  104.48  3.000
 35S  C15  C12  C11  110.37  3.000
 35S  C26  C12  C11  109.34  3.000
 35S  H8   C13  H7   106.84  3.000
 35S  H8   C13  C14  109.73  3.000
 35S  H7   C13  C14  107.98  3.000
 35S  H8   C13  C12  110.64  3.000
 35S  H7   C13  C12  108.05  3.000
 35S  C14  C13  C12  113.34  3.000
 35S  O3   C14  O2   123.01  3.000
 35S  O2   C14  C13  112.32  3.000
 35S  O3   C14  C13  124.67  3.000
 35S  H9   O2   C14  110.14  3.000
 35S  H11  C15  H10  105.58  3.000
 35S  H11  C15  C16  110.18  3.000
 35S  H10  C15  C16  110.40  3.000
 35S  H11  C15  C12  108.30  3.000
 35S  H10  C15  C12  110.79  3.000
 35S  C16  C15  C12  111.41  3.000
 35S  H12  C16  C17  107.11  3.000
 35S  H12  C16  C15  108.02  3.000
 35S  C17  C16  C15  113.12  3.000
 35S  H12  C16  C7   108.73  3.000
 35S  C15  C16  C7   110.46  3.000
 35S  C17  C16  C7   109.26  3.000
 35S  C22  C17  C18  118.87  3.000
 35S  C22  C17  C16  119.61  3.000
 35S  C18  C17  C16  121.50  3.000
 35S  H13  C18  C19  118.76  3.000
 35S  H13  C18  C17  120.66  3.000
 35S  C19  C18  C17  120.58  3.000
 35S  H14  C19  C20  119.41  3.000
 35S  H14  C19  C18  119.89  3.000
 35S  C20  C19  C18  120.70  3.000
 35S  H15  C20  C21  120.83  3.000
 35S  H15  C20  C19  120.79  3.000
 35S  C21  C20  C19  118.38  3.000
 35S  C22  C21  CL2  119.09  3.000
 35S  CL2  C21  C20  119.37  3.000
 35S  C22  C21  C20  121.54  3.000
 35S  H16  C22  C21  120.07  3.000
 35S  H16  C22  C17  120.01  3.000
 35S  C21  C22  C17  119.92  3.000
 35S  H18  C10  H17  106.39  3.000
 35S  H18  C10  C23  108.17  3.000
 35S  H17  C10  C23  109.75  3.000
 35S  H18  C10  C8   106.81  3.000
 35S  H17  C10  C8   110.81  3.000
 35S  C23  C10  C8   114.52  3.000
 35S  H21  C23  H20  107.80  3.000
 35S  H21  C23  H19  107.41  3.000
 35S  H20  C23  H19  107.50  3.000
 35S  H21  C23  C10  112.24  3.000
 35S  H20  C23  C10  111.75  3.000
 35S  H19  C23  C10  109.93  3.000
 35S  H24  C26  H23  108.14  3.000
 35S  H24  C26  H22  108.03  3.000
 35S  H23  C26  H22  107.42  3.000
 35S  H24  C26  C12  112.04  3.000
 35S  H23  C26  C12  110.60  3.000
 35S  H22  C26  C12  110.46  3.000
 35S  C3   C29  N1   117.51  3.000
 35S  N1   C29  C30  121.64  3.000
 35S  C3   C29  C30  120.85  3.000
 35S  H25  C30  C31  121.14  3.000
 35S  H25  C30  C29  120.57  3.000
 35S  C31  C30  C29  118.29  3.000
 35S  H26  C31  C4   120.08  3.000
 35S  H26  C31  C30  120.32  3.000
 35S  C4   C31  C30  119.60  3.000
 35S  H27  C4   C5   121.57  3.000
 35S  H27  C4   C31  120.05  3.000
 35S  C5   C4   C31  118.38  3.000
 35S  N1   C5   C4   121.62  3.000
 35S  N1   C5   C8   115.14  3.000
 35S  C4   C5   C8   123.18  3.000
 35S  C5   N1   C29  120.46  3.000
 35S  H29  C1   H28  114.92  3.000
 35S  H29  C1   C3   116.22  3.000
 35S  H28  C1   C3   117.76  3.000
 35S  H29  C1   C2   118.02  3.000
 35S  H28  C1   C2   118.73  3.000
 35S  C3   C1   C2    60.39  3.000
 35S  H31  C2   H30  114.85  3.000
 35S  H31  C2   C3   117.42  3.000
 35S  H30  C2   C3   116.81  3.000
 35S  H31  C2   C1   118.40  3.000
 35S  H30  C2   C1   118.24  3.000
 35S  C3   C2   C1    60.38  3.000
 35S  H32  C3   C2   116.54  3.000
 35S  H32  C3   C1   116.58  3.000
 35S  C2   C3   C1    59.23  3.000
 35S  H32  C3   C29  114.68  3.000
 35S  C1   C3   C29  119.26  3.000
 35S  C2   C3   C29  119.52  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_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_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  CONST_46  H9   O2   C14  C13   180.00   0.0  0
 35S  Var_01    C1   C2   C3   C29  -108.45  30.0  1
 35S  Var_02    C2   C3   C29  C30  -146.69  30.0  2
 35S  Var_03    O3   C14  C13  C12    77.97  30.0  3
 35S  Var_04    H19  C23  C10  C8   -179.72  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  H26  0.020
 35S  plan-3  H27  0.020
 35S  plan-3  H25  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
 35S  plan-5  H9   0.020

