# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 21:15:47 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F
#
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
 32C  32C  '2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid'  ligand  68  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_32C
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
 32C  C1   C   CH3    0  -0.707   7.1927   3.0515   1.9365
 32C  C2   C   CR6    0  -0.180   6.7857   1.7938   1.2415
 32C  C3   C   CR16   0   0.056   5.6356   1.6721   0.5543
 32C  N4   N   NR6    0  -0.550   5.2289   0.5383  -0.0996
 32C  C5   C   CR6    0   0.737   6.0120  -0.5909  -0.0830
 32C  O6   O   O      0  -0.485   5.7177  -1.6323  -0.6355
 32C  N7   N   NR16   0  -0.731   7.1834  -0.4626   0.6209
 32C  C8   C   CR6    0   0.554   7.6610   0.6433   1.2982
 32C  O9   O   O      0  -0.460   8.7321   0.6016   1.8778
 32C  C10  C   CH1    0  -0.083   3.9489   0.5683  -0.8275
 32C  C11  C   CH2    0  -0.442   4.0972   0.3808  -2.3318
 32C  C12  C   CH2    0  -0.438   2.7260   0.5241  -2.9835
 32C  C13  C   CH2    0  -0.321   1.7211  -0.4158  -2.3339
 32C  N14  N   NT     0  -0.436   1.6464  -0.1619  -0.9059
 32C  C15  C   CH2    0  -0.277   2.9113  -0.3867  -0.2363
 32C  C16  C   CH1    0  -0.129   0.4656  -0.6379  -0.2018
 32C  C17  C   CH2    0  -0.428  -0.0672  -2.0009  -0.6831
 32C  C18  C   CH1    0  -0.247   0.8979  -3.1820  -0.5363
 32C  C19  C   CH3    0  -0.657   1.2328  -3.4750   0.9229
 32C  C20  C   CH3    0  -0.647   0.2935  -4.4174  -1.1971
 32C  C21  C   CR6    0  -0.074  -0.6427   0.4065  -0.2378
 32C  C22  C   CR16   0  -0.311  -0.6409   1.4930  -1.1083
 32C  C23  C   CR16   0  -0.304  -1.6744   2.4151  -1.1205
 32C  C24  C   CR6    0  -0.144  -2.7721   2.3055  -0.2717
 32C  C25  C   CR6    0   0.140  -2.7631   1.2499   0.6337
 32C  C26  C   CR6    0   0.500  -1.7146   0.3389   0.6373
 32C  F27  F   F      0  -0.306  -1.7571  -0.6391   1.5598
 32C  O28  O   O2     0  -0.495  -3.7105   1.1214   1.6121
 32C  C29  C   CR6    0   0.417  -4.7670   0.2978   1.4185
 32C  C30  C   CR16   0  -0.336  -5.6603   0.1813   2.4789
 32C  C31  C   CR16   0  -0.252  -6.7540  -0.6588   2.3595
 32C  C32  C   CR16   0  -0.246  -6.9773  -1.3906   1.1999
 32C  C33  C   CR6    0  -0.031  -6.0715  -1.2535   0.1621
 32C  C34  C   CR16   0  -0.300  -4.9682  -0.4188   0.2456
 32C  C36  C   C      0   0.398  -3.9162   3.3106  -0.3695
 32C  O37  O   O      0  -0.574  -5.0439   2.9063  -0.0407
 32C  O38  O   OC    -1  -0.592  -3.6093   4.4374  -0.7997
 32C  CL   CL  CL     0  -0.130  -6.3199  -2.1497  -1.3034
 32C  H1   H   HCH3   0   0.246   7.3444   2.8859   3.0039
 32C  H2   H   HCH3   0   0.246   8.1282   3.4434   1.5348
 32C  H3   H   HCH3   0   0.246   6.4322   3.8223   1.8231
 32C  H4   H   HCR6   0   0.311   4.9488   2.5043   0.4842
 32C  H5   H   HNR6   0   0.423   7.7623  -1.2932   0.6415
 32C  H6   H   HCH1   0   0.260   3.5620   1.5752  -0.6610
 32C  H7   H   HCH2   0   0.247   4.7976   1.1170  -2.7323
 32C  H8   H   HCH2   0   0.238   4.4963  -0.6098  -2.5543
 32C  H9   H   HCH2   0   0.227   2.3734   1.5562  -2.8977
 32C  H10  H   HCH2   0   0.239   2.7985   0.2971  -4.0489
 32C  H11  H   HCH2   0   0.250   0.7385  -0.2683  -2.7845
 32C  H12  H   HCH2   0   0.216   2.0168  -1.4525  -2.5601
 32C  H14  H   HCH2   0   0.217   3.2604  -1.4239  -0.3213
 32C  H15  H   HCH2   0   0.248   2.7963  -0.1638   0.8268
 32C  H16  H   HCH1   0   0.250   0.7534  -0.7427   0.8485
 32C  H17  H   HCH2   0   0.236  -0.9809  -2.2477  -0.1354
 32C  H18  H   HCH2   0   0.232  -0.3726  -1.9079  -1.7296
 32C  H19  H   HCH1   0   0.220   1.8309  -2.9482  -1.0590
 32C  H20  H   HCH3   0   0.229   1.9219  -4.3173   1.0035
 32C  H21  H   HCH3   0   0.227   1.7033  -2.6276   1.4232
 32C  H22  H   HCH3   0   0.216   0.3305  -3.7307   1.4843
 32C  H23  H   HCH3   0   0.225   0.0656  -4.2384  -2.2495
 32C  H24  H   HCH3   0   0.226   0.9750  -5.2681  -1.1464
 32C  H25  H   HCH3   0   0.213  -0.6359  -4.7060  -0.7002
 32C  H26  H   HCR6   0   0.270   0.1973   1.6376  -1.7742
 32C  H27  H   HCR6   0   0.251  -1.6339   3.2454  -1.8124
 32C  H28  H   HCR6   0   0.270  -5.4943   0.7454   3.3875
 32C  H29  H   HCR6   0   0.269  -7.4470  -0.7494   3.1853
 32C  H30  H   HCR6   0   0.275  -7.8312  -2.0474   1.1114
 32C  H31  H   HCR6   0   0.287  -4.2896  -0.3321  -0.5922

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
 32C  O9   C8   double    1.219  0.020  1.219
 32C  N7   C8   single    1.382  0.020  1.382
 32C  N7   C5   single    1.373  0.020  1.373
 32C  C8   C2   single    1.447  0.020  1.447
 32C  O6   C5   double    1.215  0.020  1.215
 32C  C5   N4   single    1.374  0.020  1.374
 32C  CL   C33  single    1.736  0.020  1.736
 32C  C2   C1   single    1.494  0.020  1.494
 32C  C2   C3   double    1.345  0.020  1.345
 32C  N4   C3   single    1.371  0.020  1.371
 32C  N4   C10  single    1.473  0.020  1.473
 32C  C32  C33  aromatic  1.384  0.020  1.384
 32C  C32  C31  aromatic  1.389  0.020  1.389
 32C  C33  C34  aromatic  1.386  0.020  1.386
 32C  C10  C15  single    1.529  0.020  1.529
 32C  C10  C11  single    1.523  0.020  1.523
 32C  C31  C30  aromatic  1.384  0.020  1.384
 32C  C34  C29  aromatic  1.389  0.020  1.389
 32C  C15  N14  single    1.449  0.020  1.449
 32C  C20  C18  single    1.526  0.020  1.526
 32C  C11  C12  single    1.525  0.020  1.525
 32C  F27  C26  single    1.345  0.020  1.345
 32C  C30  C29  aromatic  1.391  0.020  1.391
 32C  C29  O28  single    1.354  0.020  1.354
 32C  C17  C18  single    1.532  0.020  1.532
 32C  C17  C16  single    1.541  0.020  1.541
 32C  N14  C16  single    1.455  0.020  1.455
 32C  N14  C13  single    1.452  0.020  1.452
 32C  C18  C19  single    1.526  0.020  1.526
 32C  C12  C13  single    1.522  0.020  1.522
 32C  O28  C25  single    1.368  0.020  1.368
 32C  C26  C25  aromatic  1.389  0.020  1.389
 32C  C26  C21  aromatic  1.386  0.020  1.386
 32C  C16  C21  single    1.523  0.020  1.523
 32C  C25  C24  aromatic  1.391  0.020  1.391
 32C  C21  C22  aromatic  1.392  0.020  1.392
 32C  C24  C23  aromatic  1.392  0.020  1.392
 32C  C24  C36  single    1.526  0.020  1.526
 32C  C22  C23  aromatic  1.385  0.020  1.385
 32C  O37  C36  deloc     1.242  0.020  1.242
 32C  C36  O38  deloc     1.245  0.020  1.245
 32C  C1   H1   single    0.970  0.020  1.090
 32C  C1   H2   single    0.970  0.020  1.090
 32C  C1   H3   single    0.970  0.020  1.090
 32C  C3   H4   single    0.930  0.020  1.080
 32C  N7   H5   single    0.860  0.020  1.020
 32C  C10  H6   single    0.970  0.020  1.090
 32C  C11  H7   single    0.970  0.020  1.090
 32C  C11  H8   single    0.970  0.020  1.090
 32C  C12  H9   single    0.970  0.020  1.090
 32C  C12  H10  single    0.970  0.020  1.090
 32C  C13  H11  single    0.970  0.020  1.090
 32C  C13  H12  single    0.970  0.020  1.090
 32C  C15  H14  single    0.970  0.020  1.090
 32C  C15  H15  single    0.970  0.020  1.090
 32C  C16  H16  single    0.970  0.020  1.090
 32C  C17  H17  single    0.970  0.020  1.090
 32C  C17  H18  single    0.970  0.020  1.090
 32C  C18  H19  single    0.970  0.020  1.090
 32C  C19  H20  single    0.970  0.020  1.090
 32C  C19  H21  single    0.970  0.020  1.090
 32C  C19  H22  single    0.970  0.020  1.090
 32C  C20  H23  single    0.970  0.020  1.090
 32C  C20  H24  single    0.970  0.020  1.090
 32C  C20  H25  single    0.970  0.020  1.090
 32C  C22  H26  single    0.930  0.020  1.080
 32C  C23  H27  single    0.930  0.020  1.080
 32C  C30  H28  single    0.930  0.020  1.080
 32C  C31  H29  single    0.930  0.020  1.080
 32C  C32  H30  single    0.930  0.020  1.080
 32C  C34  H31  single    0.930  0.020  1.080

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
 32C  H3   C1   H2   107.84  3.000
 32C  H3   C1   H1   107.85  3.000
 32C  H2   C1   H1   107.19  3.000
 32C  H3   C1   C2   110.94  3.000
 32C  H2   C1   C2   111.40  3.000
 32C  H1   C1   C2   111.44  3.000
 32C  C8   C2   C3   117.73  3.000
 32C  C3   C2   C1   123.15  3.000
 32C  C8   C2   C1   119.12  3.000
 32C  H4   C3   N4   114.66  3.000
 32C  H4   C3   C2   120.43  3.000
 32C  N4   C3   C2   124.91  3.000
 32C  C10  N4   C5   121.19  3.000
 32C  C10  N4   C3   118.48  3.000
 32C  C5   N4   C3   120.32  3.000
 32C  N7   C5   O6   121.32  3.000
 32C  O6   C5   N4   124.11  3.000
 32C  N7   C5   N4   114.57  3.000
 32C  H5   N7   C8   116.67  3.000
 32C  H5   N7   C5   114.94  3.000
 32C  C8   N7   C5   128.39  3.000
 32C  O9   C8   N7   120.63  3.000
 32C  N7   C8   C2   114.08  3.000
 32C  O9   C8   C2   125.29  3.000
 32C  H6   C10  C15  106.06  3.000
 32C  H6   C10  C11  107.38  3.000
 32C  C15  C10  C11  111.78  3.000
 32C  H6   C10  N4   104.57  3.000
 32C  C11  C10  N4   113.64  3.000
 32C  C15  C10  N4   112.70  3.000
 32C  H8   C11  H7   107.62  3.000
 32C  H8   C11  C12  109.09  3.000
 32C  H7   C11  C12  110.89  3.000
 32C  H8   C11  C10  110.41  3.000
 32C  H7   C11  C10  109.97  3.000
 32C  C12  C11  C10  108.84  3.000
 32C  H10  C12  H9   107.10  3.000
 32C  H10  C12  C13  109.40  3.000
 32C  H9   C12  C13  109.65  3.000
 32C  H10  C12  C11  109.74  3.000
 32C  H9   C12  C11  110.18  3.000
 32C  C13  C12  C11  110.70  3.000
 32C  H12  C13  H11  106.52  3.000
 32C  H12  C13  N14  112.35  3.000
 32C  H11  C13  N14  109.64  3.000
 32C  H12  C13  C12  108.44  3.000
 32C  H11  C13  C12  109.57  3.000
 32C  N14  C13  C12  110.23  3.000
 32C  C16  N14  C15  115.73  3.000
 32C  C16  N14  C13  117.41  3.000
 32C  C15  N14  C13  112.48  3.000
 32C  H15  C15  H14  107.55  3.000
 32C  H15  C15  N14  109.04  3.000
 32C  H14  C15  N14  112.86  3.000
 32C  H15  C15  C10  108.68  3.000
 32C  H14  C15  C10  110.14  3.000
 32C  N14  C15  C10  108.47  3.000
 32C  H16  C16  C21  106.24  3.000
 32C  H16  C16  C17  107.83  3.000
 32C  C21  C16  C17  110.34  3.000
 32C  H16  C16  N14  106.41  3.000
 32C  C21  C16  N14  110.78  3.000
 32C  C17  C16  N14  114.77  3.000
 32C  H18  C17  H17  105.37  3.000
 32C  H18  C17  C18  109.45  3.000
 32C  H17  C17  C18  107.71  3.000
 32C  H18  C17  C16  108.67  3.000
 32C  H17  C17  C16  109.40  3.000
 32C  C18  C17  C16  115.74  3.000
 32C  H19  C18  C20  107.68  3.000
 32C  H19  C18  C19  108.10  3.000
 32C  C20  C18  C19  110.23  3.000
 32C  H19  C18  C17  109.05  3.000
 32C  C19  C18  C17  112.21  3.000
 32C  C20  C18  C17  109.46  3.000
 32C  H22  C19  H21  107.60  3.000
 32C  H22  C19  H20  107.63  3.000
 32C  H21  C19  H20  107.06  3.000
 32C  H22  C19  C18  110.79  3.000
 32C  H21  C19  C18  112.60  3.000
 32C  H20  C19  C18  110.94  3.000
 32C  H25  C20  H24  107.71  3.000
 32C  H25  C20  H23  107.71  3.000
 32C  H24  C20  H23  107.64  3.000
 32C  H25  C20  C18  110.72  3.000
 32C  H24  C20  C18  111.32  3.000
 32C  H23  C20  C18  111.56  3.000
 32C  C26  C21  C22  115.72  3.000
 32C  C22  C21  C16  123.30  3.000
 32C  C26  C21  C16  120.96  3.000
 32C  H26  C22  C23  118.97  3.000
 32C  H26  C22  C21  119.40  3.000
 32C  C23  C22  C21  121.61  3.000
 32C  H27  C23  C24  118.69  3.000
 32C  H27  C23  C22  119.27  3.000
 32C  C24  C23  C22  122.04  3.000
 32C  C36  C24  C25  123.13  3.000
 32C  C36  C24  C23  120.02  3.000
 32C  C25  C24  C23  116.85  3.000
 32C  O28  C25  C26  117.35  3.000
 32C  C26  C25  C24  120.29  3.000
 32C  O28  C25  C24  122.17  3.000
 32C  F27  C26  C25  117.06  3.000
 32C  C25  C26  C21  123.39  3.000
 32C  F27  C26  C21  119.55  3.000
 32C  C29  O28  C25  119.70  3.000
 32C  C34  C29  C30  120.48  3.000
 32C  C30  C29  O28  116.31  3.000
 32C  C34  C29  O28  123.21  3.000
 32C  H28  C30  C31  120.66  3.000
 32C  H28  C30  C29  119.85  3.000
 32C  C31  C30  C29  119.50  3.000
 32C  H29  C31  C32  119.34  3.000
 32C  H29  C31  C30  119.41  3.000
 32C  C32  C31  C30  121.24  3.000
 32C  H30  C32  C33  121.04  3.000
 32C  H30  C32  C31  121.03  3.000
 32C  C33  C32  C31  117.93  3.000
 32C  CL   C33  C34  118.41  3.000
 32C  C34  C33  C32  122.37  3.000
 32C  CL   C33  C32  119.22  3.000
 32C  H31  C34  C33  120.07  3.000
 32C  H31  C34  C29  121.45  3.000
 32C  C33  C34  C29  118.48  3.000
 32C  O38  C36  O37  127.59  3.000
 32C  O38  C36  C24  115.70  3.000
 32C  O37  C36  C24  116.69  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
 32C  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 32C  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 32C  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 32C  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 32C  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 32C  CONST_06  C26  C21  C22  C23     0.00   0.0  0
 32C  CONST_07  C32  C33  C34  C29     0.00   0.0  0
 32C  CONST_08  C32  C31  C30  C29     0.00   0.0  0
 32C  CONST_09  C33  C32  C31  C30     0.00   0.0  0
 32C  CONST_10  C33  C34  C29  C30     0.00   0.0  0
 32C  CONST_11  C34  C33  C32  C31     0.00   0.0  0
 32C  CONST_12  C34  C29  C30  C31     0.00   0.0  0
 32C  CONST_13  C5   N7   C8   C2      0.00   0.0  0
 32C  CONST_14  N7   C5   N4   C3      0.00   0.0  0
 32C  CONST_15  C8   N7   C5   N4      0.00   0.0  0
 32C  CONST_16  C10  N4   C5   N7    180.00   0.0  0
 32C  CONST_17  C25  C26  C21  C16   180.00   0.0  0
 32C  CONST_18  C23  C22  C21  C16   180.00   0.0  0
 32C  CONST_19  O28  C25  C26  C21   180.00   0.0  0
 32C  CONST_20  F27  C26  C21  C22   180.00   0.0  0
 32C  CONST_21  C36  C24  C23  C22   180.00   0.0  0
 32C  CONST_22  O28  C25  C24  C23   180.00   0.0  0
 32C  CONST_23  F27  C26  C25  C24   180.00   0.0  0
 32C  CONST_24  C36  C24  C25  C26   180.00   0.0  0
 32C  CONST_25  C33  C34  C29  O28   180.00   0.0  0
 32C  CONST_26  C31  C30  C29  O28   180.00   0.0  0
 32C  CONST_27  CL   C33  C34  C29   180.00   0.0  0
 32C  CONST_28  CL   C33  C32  C31   180.00   0.0  0
 32C  CONST_29  O6   C5   N4   C3    180.00   0.0  0
 32C  CONST_30  O9   C8   N7   C5    180.00   0.0  0
 32C  CONST_31  C8   N7   C5   O6    180.00   0.0  0
 32C  CONST_32  C10  N4   C5   O6      0.00   0.0  0
 32C  CONST_33  H27  C23  C22  C21   180.00   0.0  0
 32C  CONST_34  H26  C22  C23  C24   180.00   0.0  0
 32C  CONST_35  H29  C31  C30  C29   180.00   0.0  0
 32C  CONST_36  H30  C32  C31  C30   180.00   0.0  0
 32C  CONST_37  H31  C34  C29  C30   180.00   0.0  0
 32C  CONST_38  H28  C30  C31  C32   180.00   0.0  0
 32C  CONST_39  H5   N7   C8   C2    180.00   0.0  0
 32C  Var_01    C13  N14  C15  C10    60.84  30.0  1
 32C  Var_02    C13  C12  C11  C10   -53.71  30.0  1
 32C  Var_03    N14  C13  C12  C11    56.87  30.0  1
 32C  Var_04    C15  N14  C13  C12   -61.35  30.0  1
 32C  Var_05    C34  C29  O28  C25    -1.57  30.0  2
 32C  Var_06    O37  C36  C24  C23   151.25  30.0  2
 32C  Var_07    H1   C1   C2   C3    121.33  30.0  3
 32C  Var_08    C20  C18  C17  C16  -173.55  30.0  3
 32C  Var_09    H23  C20  C18  C17    57.38  30.0  3
 32C  Var_10    H20  C19  C18  C17  -179.89  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
 32C  chir_01  C10  N4   C15  C11  positiv
 32C  chir_02  C16  N14  C21  C17  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
 32C  plan-1  C1   0.020
 32C  plan-1  C2   0.020
 32C  plan-1  C3   0.020
 32C  plan-1  N4   0.020
 32C  plan-1  C5   0.020
 32C  plan-1  O6   0.020
 32C  plan-1  N7   0.020
 32C  plan-1  C8   0.020
 32C  plan-1  O9   0.020
 32C  plan-1  C10  0.020
 32C  plan-1  H4   0.020
 32C  plan-1  H5   0.020
 32C  plan-2  C16  0.020
 32C  plan-2  C21  0.020
 32C  plan-2  C22  0.020
 32C  plan-2  C23  0.020
 32C  plan-2  C24  0.020
 32C  plan-2  C25  0.020
 32C  plan-2  C26  0.020
 32C  plan-2  F27  0.020
 32C  plan-2  O28  0.020
 32C  plan-2  C36  0.020
 32C  plan-2  H26  0.020
 32C  plan-2  H27  0.020
 32C  plan-3  O28  0.020
 32C  plan-3  C29  0.020
 32C  plan-3  C30  0.020
 32C  plan-3  C31  0.020
 32C  plan-3  C32  0.020
 32C  plan-3  C33  0.020
 32C  plan-3  C34  0.020
 32C  plan-3  CL   0.020
 32C  plan-3  H28  0.020
 32C  plan-3  H29  0.020
 32C  plan-3  H30  0.020
 32C  plan-3  H31  0.020
 32C  plan-4  C24  0.020
 32C  plan-4  C36  0.020
 32C  plan-4  O37  0.020
 32C  plan-4  O38  0.020

