# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 22:25:31 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-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
 32E  32E  '2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-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_32E
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
 32E  C31  C   CR16   0  -0.252   0.2893  -4.7215  -2.6006
 32E  C23  C   CR16   0  -0.309   3.7846  -0.1604   1.2249
 32E  C22  C   CR16   0  -0.295   3.1383   1.0380   0.9775
 32E  C30  C   CR16   0  -0.337   1.3714  -3.8594  -2.5783
 32E  C32  C   CR16   0  -0.246  -0.6739  -4.6907  -1.6002
 32E  C34  C   CR16   0  -0.300   0.5520  -2.8918  -0.5233
 32E  C24  C   CR6    0  -0.144   3.5845  -1.2828   0.4231
 32E  C21  C   CR6    0  -0.041   2.2675   1.1908  -0.1017
 32E  C29  C   CR6    0   0.418   1.4995  -2.9438  -1.5382
 32E  C25  C   CR6    0   0.145   2.7380  -1.1365  -0.6691
 32E  C26  C   CR6    0   0.480   2.1078   0.0790  -0.9097
 32E  C33  C   CR6    0  -0.033  -0.5198  -3.7699  -0.5777
 32E  C3   C   C1     0   0.054  -4.0792   1.5858  -0.0097
 32E  C2   C   C      0  -0.181  -5.1481   0.8388  -0.3411
 32E  C8   C   C      0   0.553  -5.2164  -0.5092   0.1790
 32E  C5   C   C      0   0.740  -3.0561  -0.0996   1.3272
 32E  C12  C   CH2    0  -0.437  -0.5933   3.4457   2.6294
 32E  C11  C   CH2    0  -0.443  -1.7387   2.4455   2.5171
 32E  C13  C   CH2    0  -0.305   0.6564   2.9160   1.9395
 32E  C15  C   CH2    0  -0.272  -0.6366   1.6203   0.3981
 32E  C10  C   CH1    0  -0.085  -1.9357   2.0955   1.0475
 32E  C1   C   CH3    0  -0.708  -6.2543   1.3414  -1.2093
 32E  C19  C   CH3    0  -0.653   2.7529   6.1608  -0.5605
 32E  C20  C   CH3    0  -0.665   0.8810   5.0806  -1.8358
 32E  C17  C   CH2    0  -0.439   2.4279   3.6920  -0.3794
 32E  C16  C   CH1    0  -0.189   1.4982   2.4777  -0.3579
 32E  N7   N   NH1    0  -0.733  -4.1455  -0.8606   0.9775
 32E  N4   N   NT     0  -0.549  -3.0507   1.1681   0.7924
 32E  N14  N   NT     0  -0.401   0.3662   2.6564   0.5420
 32E  O37  O   O      0  -0.571   3.6737  -3.6413   0.4394
 32E  O38  O   OC    -1  -0.593   5.3488  -2.5059   1.3806
 32E  O28  O   O2     0  -0.495   2.5741  -2.1239  -1.6000
 32E  F27  F   F      0  -0.305   1.3114   0.1428  -1.9912
 32E  CL   CL  CL     0  -0.123  -1.7005  -3.7184   0.6929
 32E  H1   H   HCR6   0   0.269   0.1910  -5.4314  -3.4110
 32E  H2   H   HCR6   0   0.253   4.4585  -0.2347   2.0674
 32E  H3   H   HCR6   0   0.258   3.3270   1.8771   1.6350
 32E  H4   H   HCR6   0   0.271   2.1152  -3.8886  -3.3639
 32E  H5   H   HCR6   0   0.276  -1.5193  -5.3639  -1.6194
 32E  H6   H   HCR6   0   0.285   0.6376  -2.1900   0.2959
 32E  H7   H   H      0   0.311  -3.9840   2.5992  -0.3752
 32E  H8   H   HCH2   0   0.225  -0.8734   4.3991   2.1723
 32E  H9   H   HCH2   0   0.237  -0.3753   3.6429   3.6807
 32E  H10  H   HCH2   0   0.240  -1.4883   1.5536   3.0909
 32E  H11  H   HCH2   0   0.244  -2.6610   2.8596   2.9302
 32E  H12  H   HCH2   0   0.244   1.4497   3.6604   2.0218
 32E  H13  H   HCH2   0   0.206   1.0060   2.0154   2.4711
 32E  H14  H   HCH2   0   0.216  -0.3188   0.6662   0.8416
 32E  H15  H   HCH2   0   0.244  -0.8192   1.4473  -0.6649
 32E  H16  H   HCH1   0   0.261  -2.2175   3.0146   0.5304
 32E  H17  H   HCH3   0   0.246  -6.3859   0.7151  -2.0925
 32E  H18  H   HCH3   0   0.246  -7.2062   1.3524  -0.6762
 32E  H19  H   HCH3   0   0.246  -6.0502   2.3561  -1.5474
 32E  H20  H   HCH3   0   0.224   2.2730   7.1377  -0.6409
 32E  H21  H   HCH3   0   0.222   3.3436   6.1560   0.3576
 32E  H22  H   HCH3   0   0.212   3.4441   6.0604  -1.4005
 32E  H23  H   HCH3   0   0.210   1.4897   4.8762  -2.7207
 32E  H24  H   HCH3   0   0.232   0.0669   4.3550  -1.8127
 32E  H25  H   HCH3   0   0.225   0.4324   6.0672  -1.9674
 32E  H26  H   HCH2   0   0.228   3.0371   3.7325   0.5283
 32E  H27  H   HCH2   0   0.239   3.1388   3.5407  -1.1990
 32E  H28  H   HCH1   0   0.261   1.0571   2.4085  -1.3550
 32E  H29  H   HCH1   0   0.227   1.0483   5.1889   0.2838
 32E  H30  H   HNH1   0   0.415  -4.1471  -1.7988   1.3572
 32E  C18  C   CH1    0  -0.223   1.7220   5.0361  -0.5652
 32E  O9   O   O      0  -0.461  -6.1170  -1.3011  -0.0395
 32E  C36  C   C      0   0.397   4.2683  -2.6026   0.7704
 32E  O6   O   O      0  -0.476  -2.1860  -0.5377   2.0503

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
 32E  O9   C8   double    1.219  0.020  1.219
 32E  N7   C8   single    1.381  0.020  1.381
 32E  N7   C5   single    1.374  0.020  1.374
 32E  C8   C2   single    1.446  0.020  1.446
 32E  O6   C5   double    1.213  0.020  1.213
 32E  C5   N4   single    1.376  0.020  1.376
 32E  CL   C33  single    1.735  0.020  1.735
 32E  C2   C1   single    1.493  0.020  1.493
 32E  C2   C3   double    1.346  0.020  1.346
 32E  N4   C3   single    1.370  0.020  1.370
 32E  N4   C10  single    1.473  0.020  1.473
 32E  C32  C33  aromatic  1.385  0.020  1.385
 32E  C32  C31  aromatic  1.389  0.020  1.389
 32E  C33  C34  aromatic  1.387  0.020  1.387
 32E  C31  C30  aromatic  1.384  0.020  1.384
 32E  C10  C15  single    1.528  0.020  1.528
 32E  C10  C11  single    1.523  0.020  1.523
 32E  C34  C29  aromatic  1.390  0.020  1.390
 32E  C15  N14  single    1.449  0.020  1.449
 32E  C30  C29  aromatic  1.392  0.020  1.392
 32E  C11  C12  single    1.525  0.020  1.525
 32E  F27  C26  single    1.345  0.020  1.345
 32E  C29  O28  single    1.353  0.020  1.353
 32E  N14  C16  single    1.457  0.020  1.457
 32E  N14  C13  single    1.451  0.020  1.451
 32E  O28  C25  single    1.367  0.020  1.367
 32E  C12  C13  single    1.523  0.020  1.523
 32E  C26  C25  aromatic  1.390  0.020  1.390
 32E  C26  C21  aromatic  1.384  0.020  1.384
 32E  C16  C21  single    1.521  0.020  1.521
 32E  C16  C17  single    1.529  0.020  1.529
 32E  C19  C18  single    1.526  0.020  1.526
 32E  C25  C24  aromatic  1.390  0.020  1.390
 32E  C21  C22  aromatic  1.395  0.020  1.395
 32E  C17  C18  single    1.529  0.020  1.529
 32E  C18  C20  single    1.524  0.020  1.524
 32E  C24  C36  single    1.526  0.020  1.526
 32E  C24  C23  aromatic  1.394  0.020  1.394
 32E  O37  C36  deloc     1.242  0.020  1.242
 32E  C22  C23  aromatic  1.384  0.020  1.384
 32E  C36  O38  deloc     1.245  0.020  1.245
 32E  C31  H1   single    0.930  0.020  1.080
 32E  C23  H2   single    0.930  0.020  1.080
 32E  C22  H3   single    0.930  0.020  1.080
 32E  C30  H4   single    0.930  0.020  1.080
 32E  C32  H5   single    0.930  0.020  1.080
 32E  C34  H6   single    0.930  0.020  1.080
 32E  C3   H7   single    0.930  0.020  1.080
 32E  C12  H8   single    0.970  0.020  1.090
 32E  C12  H9   single    0.970  0.020  1.090
 32E  C11  H10  single    0.970  0.020  1.090
 32E  C11  H11  single    0.970  0.020  1.090
 32E  C13  H12  single    0.970  0.020  1.090
 32E  C13  H13  single    0.970  0.020  1.090
 32E  C15  H14  single    0.970  0.020  1.090
 32E  C15  H15  single    0.970  0.020  1.090
 32E  C10  H16  single    0.970  0.020  1.090
 32E  C1   H17  single    0.970  0.020  1.090
 32E  C1   H18  single    0.970  0.020  1.090
 32E  C1   H19  single    0.970  0.020  1.090
 32E  C19  H20  single    0.970  0.020  1.090
 32E  C19  H21  single    0.970  0.020  1.090
 32E  C19  H22  single    0.970  0.020  1.090
 32E  C20  H23  single    0.970  0.020  1.090
 32E  C20  H24  single    0.970  0.020  1.090
 32E  C20  H25  single    0.970  0.020  1.090
 32E  C17  H26  single    0.970  0.020  1.090
 32E  C17  H27  single    0.970  0.020  1.090
 32E  C16  H28  single    0.970  0.020  1.090
 32E  C18  H29  single    0.970  0.020  1.090
 32E  N7   H30  single    0.860  0.020  1.020

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
 32E  H1   C31  C32  119.41  3.000
 32E  H1   C31  C30  119.47  3.000
 32E  C32  C31  C30  121.12  3.000
 32E  H2   C23  C24  118.84  3.000
 32E  H2   C23  C22  119.33  3.000
 32E  C24  C23  C22  121.83  3.000
 32E  H3   C22  C21  119.59  3.000
 32E  H3   C22  C23  118.76  3.000
 32E  C21  C22  C23  121.64  3.000
 32E  H4   C30  C29  119.80  3.000
 32E  H4   C30  C31  120.59  3.000
 32E  C29  C30  C31  119.60  3.000
 32E  H5   C32  C33  120.95  3.000
 32E  H5   C32  C31  121.05  3.000
 32E  C33  C32  C31  117.99  3.000
 32E  H6   C34  C33  120.11  3.000
 32E  H6   C34  C29  121.55  3.000
 32E  C33  C34  C29  118.34  3.000
 32E  C36  C24  C25  122.88  3.000
 32E  C36  C24  C23  120.07  3.000
 32E  C25  C24  C23  117.05  3.000
 32E  C16  C21  C26  121.54  3.000
 32E  C16  C21  C22  122.59  3.000
 32E  C26  C21  C22  115.84  3.000
 32E  O28  C29  C34  123.52  3.000
 32E  O28  C29  C30  115.96  3.000
 32E  C34  C29  C30  120.52  3.000
 32E  O28  C25  C26  117.35  3.000
 32E  C26  C25  C24  120.29  3.000
 32E  O28  C25  C24  122.15  3.000
 32E  F27  C26  C25  116.69  3.000
 32E  C25  C26  C21  123.31  3.000
 32E  F27  C26  C21  120.00  3.000
 32E  CL   C33  C34  118.58  3.000
 32E  C34  C33  C32  122.42  3.000
 32E  CL   C33  C32  119.00  3.000
 32E  H7   C3   N4   114.68  3.000
 32E  H7   C3   C2   120.46  3.000
 32E  N4   C3   C2   124.86  3.000
 32E  C1   C2   C8   119.19  3.000
 32E  C1   C2   C3   123.01  3.000
 32E  C8   C2   C3   117.79  3.000
 32E  O9   C8   N7   120.74  3.000
 32E  N7   C8   C2   114.10  3.000
 32E  O9   C8   C2   125.16  3.000
 32E  O6   C5   N4   124.16  3.000
 32E  N4   C5   N7   114.49  3.000
 32E  O6   C5   N7   121.35  3.000
 32E  H9   C12  H8   107.23  3.000
 32E  H9   C12  C13  109.59  3.000
 32E  H8   C12  C13  108.91  3.000
 32E  H9   C12  C11  109.84  3.000
 32E  H8   C12  C11  110.40  3.000
 32E  C13  C12  C11  110.79  3.000
 32E  H11  C11  H10  107.77  3.000
 32E  H11  C11  C10  110.05  3.000
 32E  H10  C11  C10  110.47  3.000
 32E  H11  C11  C12  110.96  3.000
 32E  H10  C11  C12  108.99  3.000
 32E  C10  C11  C12  108.60  3.000
 32E  H13  C13  H12  106.88  3.000
 32E  H13  C13  N14  112.44  3.000
 32E  H12  C13  N14  109.89  3.000
 32E  H13  C13  C12  109.02  3.000
 32E  H12  C13  C12  108.98  3.000
 32E  N14  C13  C12  109.54  3.000
 32E  H15  C15  H14  107.67  3.000
 32E  H15  C15  N14  109.00  3.000
 32E  H14  C15  N14  112.36  3.000
 32E  H15  C15  C10  108.71  3.000
 32E  H14  C15  C10  110.14  3.000
 32E  N14  C15  C10  108.89  3.000
 32E  H16  C10  N4   104.64  3.000
 32E  H16  C10  C15  106.26  3.000
 32E  N4   C10  C15  111.98  3.000
 32E  H16  C10  C11  107.27  3.000
 32E  C15  C10  C11  111.81  3.000
 32E  N4   C10  C11  114.18  3.000
 32E  H19  C1   H18  107.81  3.000
 32E  H19  C1   H17  107.83  3.000
 32E  H18  C1   H17  107.23  3.000
 32E  H19  C1   C2   110.81  3.000
 32E  H18  C1   C2   111.45  3.000
 32E  H17  C1   C2   111.53  3.000
 32E  H22  C19  H21  107.68  3.000
 32E  H22  C19  H20  107.69  3.000
 32E  H21  C19  H20  107.69  3.000
 32E  H22  C19  C18  110.94  3.000
 32E  H21  C19  C18  111.40  3.000
 32E  H20  C19  C18  111.26  3.000
 32E  H25  C20  H24  107.28  3.000
 32E  H25  C20  H23  107.46  3.000
 32E  H24  C20  H23  107.96  3.000
 32E  H25  C20  C18  110.71  3.000
 32E  H24  C20  C18  112.00  3.000
 32E  H23  C20  C18  111.22  3.000
 32E  H27  C17  H26  105.34  3.000
 32E  H27  C17  C18  109.27  3.000
 32E  H26  C17  C18  108.99  3.000
 32E  H27  C17  C16  107.17  3.000
 32E  H26  C17  C16  110.87  3.000
 32E  C18  C17  C16  114.77  3.000
 32E  H28  C16  N14  104.93  3.000
 32E  H28  C16  C17  106.43  3.000
 32E  N14  C16  C17  112.55  3.000
 32E  H28  C16  C21  107.72  3.000
 32E  C17  C16  C21  111.51  3.000
 32E  N14  C16  C21  113.12  3.000
 32E  H30  N7   C5   114.78  3.000
 32E  H30  N7   C8   116.84  3.000
 32E  C5   N7   C8   128.38  3.000
 32E  C10  N4   C5   121.06  3.000
 32E  C10  N4   C3   118.55  3.000
 32E  C5   N4   C3   120.38  3.000
 32E  C16  N14  C15  112.87  3.000
 32E  C16  N14  C13  117.48  3.000
 32E  C15  N14  C13  111.23  3.000
 32E  C25  O28  C29  120.12  3.000
 32E  H29  C18  C17  108.21  3.000
 32E  H29  C18  C20  107.63  3.000
 32E  C17  C18  C20  112.43  3.000
 32E  H29  C18  C19  108.09  3.000
 32E  C20  C18  C19  110.72  3.000
 32E  C17  C18  C19  109.61  3.000
 32E  O38  C36  O37  127.69  3.000
 32E  O38  C36  C24  115.67  3.000
 32E  O37  C36  C24  116.62  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
 32E  CONST_01  C34  C33  C32  C31    0.00   0.0  0
 32E  CONST_02  C34  C29  C30  C31    0.00   0.0  0
 32E  CONST_03  C26  C25  C24  C23    0.00   0.0  0
 32E  CONST_04  C26  C21  C22  C23    0.00   0.0  0
 32E  CONST_05  C25  C26  C21  C22    0.00   0.0  0
 32E  CONST_06  C25  C24  C23  C22    0.00   0.0  0
 32E  CONST_07  C33  C32  C31  C30    0.00   0.0  0
 32E  CONST_08  C33  C34  C29  C30    0.00   0.0  0
 32E  CONST_09  C29  C34  C33  C32    0.00   0.0  0
 32E  CONST_10  C29  C30  C31  C32    0.00   0.0  0
 32E  CONST_11  C21  C26  C25  C24    0.00   0.0  0
 32E  CONST_12  C21  C22  C23  C24    0.00   0.0  0
 32E  CONST_13  N7   C5   N4   C3     0.00   0.0  0
 32E  CONST_14  C5   N7   C8   C2     0.00   0.0  0
 32E  CONST_15  N4   C5   N7   C8     0.00   0.0  0
 32E  CONST_16  N7   C5   N4   C10  180.00   0.0  0
 32E  CONST_17  CL   C33  C32  C31  180.00   0.0  0
 32E  CONST_18  O28  C29  C30  C31  180.00   0.0  0
 32E  CONST_19  O28  C25  C24  C23  180.00   0.0  0
 32E  CONST_20  C16  C21  C22  C23  180.00   0.0  0
 32E  CONST_21  F27  C26  C21  C22  180.00   0.0  0
 32E  CONST_22  C36  C24  C23  C22  180.00   0.0  0
 32E  CONST_23  F27  C26  C25  C24  180.00   0.0  0
 32E  CONST_24  O28  C25  C26  C21  180.00   0.0  0
 32E  CONST_25  CL   C33  C34  C29  180.00   0.0  0
 32E  CONST_26  C16  C21  C26  C25  180.00   0.0  0
 32E  CONST_27  C36  C24  C25  C26  180.00   0.0  0
 32E  CONST_28  O28  C29  C34  C33  180.00   0.0  0
 32E  CONST_29  O6   C5   N4   C3   180.00   0.0  0
 32E  CONST_30  O6   C5   N7   C8   180.00   0.0  0
 32E  CONST_31  O9   C8   N7   C5   180.00   0.0  0
 32E  CONST_32  O6   C5   N4   C10    0.00   0.0  0
 32E  CONST_33  H5   C32  C31  C30  180.00   0.0  0
 32E  CONST_34  H6   C34  C29  C30  180.00   0.0  0
 32E  CONST_35  H4   C30  C31  C32  180.00   0.0  0
 32E  CONST_36  H3   C22  C23  C24  180.00   0.0  0
 32E  CONST_37  H2   C23  C22  C21  180.00   0.0  0
 32E  CONST_38  H1   C31  C30  C29  180.00   0.0  0
 32E  CONST_39  H30  N7   C8   C2   180.00   0.0  0
 32E  Var_01    C15  N14  C13  C12  -63.25  30.0  1
 32E  Var_02    N14  C13  C12  C11   58.72  30.0  1
 32E  Var_03    C10  C15  N14  C13   62.14  30.0  1
 32E  Var_04    C10  C11  C12  C13  -53.74  30.0  1
 32E  Var_05    C26  C25  O28  C29  -86.05  30.0  2
 32E  Var_06    O37  C36  C24  C23  150.16  30.0  2
 32E  Var_07    H17  C1   C2   C3   122.07  30.0  3
 32E  Var_08    C16  C17  C18  C19  179.66  30.0  2
 32E  Var_09    H23  C20  C18  C19   65.33  30.0  3
 32E  Var_10    H20  C19  C18  C20   58.27  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
 32E  chir_01  C10  N4   C15  C11  positiv
 32E  chir_02  C16  N14  C21  C17  positiv

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
 32E  plan-1  C31  0.020
 32E  plan-1  C30  0.020
 32E  plan-1  C32  0.020
 32E  plan-1  C34  0.020
 32E  plan-1  C29  0.020
 32E  plan-1  C33  0.020
 32E  plan-1  O28  0.020
 32E  plan-1  CL   0.020
 32E  plan-1  H1   0.020
 32E  plan-1  H4   0.020
 32E  plan-1  H5   0.020
 32E  plan-1  H6   0.020
 32E  plan-2  C23  0.020
 32E  plan-2  C22  0.020
 32E  plan-2  C24  0.020
 32E  plan-2  C21  0.020
 32E  plan-2  C25  0.020
 32E  plan-2  C26  0.020
 32E  plan-2  C16  0.020
 32E  plan-2  O28  0.020
 32E  plan-2  F27  0.020
 32E  plan-2  H2   0.020
 32E  plan-2  H3   0.020
 32E  plan-2  C36  0.020
 32E  plan-3  C3   0.020
 32E  plan-3  C2   0.020
 32E  plan-3  C8   0.020
 32E  plan-3  C5   0.020
 32E  plan-3  C10  0.020
 32E  plan-3  C1   0.020
 32E  plan-3  N7   0.020
 32E  plan-3  N4   0.020
 32E  plan-3  H7   0.020
 32E  plan-3  H30  0.020
 32E  plan-3  O9   0.020
 32E  plan-3  O6   0.020
 32E  plan-4  C24  0.020
 32E  plan-4  O37  0.020
 32E  plan-4  O38  0.020
 32E  plan-4  C36  0.020

