# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:08:25 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 4'-(4-{4-[(2-carboxyphenyl)amino]phenoxy}butoxy)biphenyl-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
#
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
 44C  44C  '4'-(4-{4-[(2-carboxyphenyl)amino]phenoxy}butoxy)biphenyl-4-carboxylic acid'  ligand  64  37  .  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_44C
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
 44C  C1    C  CR16  0  -0.242  22.3263  41.2749  25.6901
 44C  C2    C  CR16  0  -0.304  21.9377  41.1100  24.3727
 44C  C3    C  CR6   0   0.106  21.4609  42.1852  23.6186
 44C  C4    C  CR16  0  -0.305  21.3825  43.4367  24.2368
 44C  C5    C  CR16  0  -0.239  21.7700  43.6063  25.5526
 44C  C6    C  CR6   0  -0.100  22.2481  42.5284  26.2955
 44C  C7    C  CR6   0   0.067  21.0571  42.0025  22.2141
 44C  C8    C  CR16  0  -0.292  20.4755  40.8072  21.7780
 44C  C9    C  CR16  0  -0.335  20.1028  40.6280  20.4617
 44C  C10   C  CR6   0   0.388  20.3038  41.6461  19.5259
 44C  C11   C  CR16  0  -0.369  20.8810  42.8443  19.9418
 44C  C12   C  CR16  0  -0.294  21.2468  43.0089  21.2704
 44C  C13   C  C     0   0.530  22.6542  42.7613  27.7003
 44C  O14   O  OH1   0  -0.594  23.1450  41.6779  28.2871
 44C  O15   O  O     0  -0.442  22.5543  43.8273  28.2614
 44C  O16   O  O2    0  -0.469  19.9139  41.3854  18.2679
 44C  C17   C  CH2   0  -0.209  20.1084  42.3701  17.2629
 44C  C18   C  CH2   0  -0.459  19.6128  41.8109  15.9463
 44C  C19   C  CH2   0  -0.238  21.7956  40.5747  15.4148
 44C  C20   C  CH2   0  -0.480  20.2798  40.5097  15.5040
 44C  O21   O  O2    0  -0.485  22.2680  41.6351  14.5962
 44C  C22   C  CR6   0   0.388  22.1835  41.5428  13.2537
 44C  C23   C  CR16  0  -0.368  21.7932  40.4061  12.5512
 44C  C24   C  CR16  0  -0.305  21.7582  40.4255  11.1619
 44C  C25   C  CR6   0   0.281  22.1309  41.5549  10.4455
 44C  C26   C  CR16  0  -0.273  22.5405  42.6843  11.1558
 44C  C27   C  CR16  0  -0.346  22.5499  42.6844  12.5368
 44C  N28   N  NH1   0  -0.794  22.1496  41.5153   9.0411
 44C  C29   C  CR6   0   0.367  21.5939  42.4363   8.2011
 44C  C30   C  CR16  0  -0.335  20.7132  43.4088   8.7173
 44C  C31   C  CR16  0  -0.235  20.1354  44.3639   7.9127
 44C  C32   C  CR16  0  -0.279  20.3976  44.4010   6.5443
 44C  C33   C  CR16  0  -0.259  21.2419  43.4518   6.0161
 44C  C34   C  CR6   0  -0.167  21.8502  42.4635   6.8036
 44C  C35   C  C     0   0.548  22.7308  41.5332   6.0681
 44C  O36   O  O     0  -0.446  23.0064  41.6462   4.8956
 44C  O37   O  OH1   0  -0.619  23.2094  40.5274   6.8000
 44C  H1    H  HCR6  0   0.268  22.6960  40.4170  26.2344
 44C  H2    H  HCR6  0   0.261  22.0308  40.1309  23.9206
 44C  H4    H  HCR6  0   0.260  20.9966  44.2879  23.6908
 44C  H5    H  HCR6  0   0.266  21.6938  44.5854  26.0054
 44C  H8    H  HCR6  0   0.258  20.2913  40.0057  22.4824
 44C  H9    H  HCR6  0   0.264  19.6463  39.6982  20.1460
 44C  H11   H  HCR6  0   0.283  21.0570  43.6563  19.2499
 44C  H12   H  HCR6  0   0.260  21.7126  43.9420  21.5611
 44C  H14   H  HOH1  0   0.487  23.4001  41.8832  29.1988
 44C  H171  H  HCH2  0   0.227  21.1680  42.6427  17.1996
 44C  H172  H  HCH2  0   0.244  19.5542  43.2811  17.5129
 44C  H181  H  HCH2  0   0.243  19.7613  42.5874  15.1922
 44C  H182  H  HCH2  0   0.246  18.5333  41.6523  16.0036
 44C  H191  H  HCH2  0   0.246  22.2030  39.6134  15.0857
 44C  H192  H  HCH2  0   0.257  22.2247  40.7724  16.3977
 44C  H201  H  HCH2  0   0.248  19.8500  40.2086  14.5460
 44C  H202  H  HCH2  0   0.246  20.0398  39.7055  16.2038
 44C  H23   H  HCR6  0   0.280  21.5007  39.4962  13.0565
 44C  H24   H  HCR6  0   0.266  21.4327  39.5382  10.6331
 44C  H26   H  HCR6  0   0.273  22.8602  43.5735  10.6271
 44C  H27   H  HCR6  0   0.265  22.8598  43.5760  13.0689
 44C  H28   H  HNH1  0   0.411  22.5928  40.7149   8.6227
 44C  H30   H  HCR6  0   0.277  20.4702  43.3972   9.7705
 44C  H31   H  HCR6  0   0.264  19.4612  45.0845   8.3583
 44C  H32   H  HCR6  0   0.254  19.9445  45.1505   5.9108
 44C  H33   H  HCR6  0   0.263  21.4502  43.4618   4.9549
 44C  H37   H  HOH1  0   0.491  23.7774  39.9609   6.2559

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
 44C  C1   C2    aromatic  1.383  0.020  1.383
 44C  C1   C6    aromatic  1.394  0.020  1.394
 44C  C1   H1    single    0.930  0.020  1.080
 44C  C2   C3    aromatic  1.397  0.020  1.397
 44C  C2   H2    single    0.930  0.020  1.080
 44C  C3   C4    aromatic  1.398  0.020  1.398
 44C  C3   C7    single    1.473  0.020  1.473
 44C  C4   C5    aromatic  1.382  0.020  1.382
 44C  C4   H4    single    0.930  0.020  1.080
 44C  C5   C6    aromatic  1.394  0.020  1.394
 44C  C5   H5    single    0.930  0.020  1.080
 44C  C6   C13   single    1.481  0.020  1.481
 44C  C7   C8    aromatic  1.399  0.020  1.399
 44C  C7   C12   aromatic  1.393  0.020  1.393
 44C  C8   C9    aromatic  1.380  0.020  1.380
 44C  C8   H8    single    0.930  0.020  1.080
 44C  C9   C10   aromatic  1.397  0.020  1.397
 44C  C9   H9    single    0.930  0.020  1.080
 44C  C10  C11   aromatic  1.394  0.020  1.394
 44C  C10  O16   single    1.343  0.020  1.343
 44C  C11  C12   aromatic  1.388  0.020  1.388
 44C  C11  H11   single    0.930  0.020  1.080
 44C  C12  H12   single    0.930  0.020  1.080
 44C  C13  O14   single    1.326  0.020  1.326
 44C  C13  O15   double    1.209  0.020  1.209
 44C  O14  H14   single    0.850  0.020  0.980
 44C  O16  C17   single    1.420  0.020  1.420
 44C  C17  C18   single    1.514  0.020  1.514
 44C  C17  H171  single    0.970  0.020  1.090
 44C  C17  H172  single    0.970  0.020  1.090
 44C  C18  C20   single    1.528  0.020  1.528
 44C  C18  H181  single    0.970  0.020  1.090
 44C  C18  H182  single    0.970  0.020  1.090
 44C  C19  C20   single    1.520  0.020  1.520
 44C  C19  O21   single    1.420  0.020  1.420
 44C  C19  H191  single    0.970  0.020  1.090
 44C  C19  H192  single    0.970  0.020  1.090
 44C  C20  H201  single    0.970  0.020  1.090
 44C  C20  H202  single    0.970  0.020  1.090
 44C  O21  C22   single    1.348  0.020  1.348
 44C  C22  C23   aromatic  1.392  0.020  1.392
 44C  C22  C27   aromatic  1.397  0.020  1.397
 44C  C23  C24   aromatic  1.390  0.020  1.390
 44C  C23  H23   single    0.930  0.020  1.080
 44C  C24  C25   aromatic  1.388  0.020  1.388
 44C  C24  H24   single    0.930  0.020  1.080
 44C  C25  C26   aromatic  1.396  0.020  1.396
 44C  C25  N28   single    1.405  0.020  1.405
 44C  C26  C27   aromatic  1.381  0.020  1.381
 44C  C26  H26   single    0.930  0.020  1.080
 44C  C27  H27   single    0.930  0.020  1.080
 44C  N28  C29   single    1.365  0.020  1.365
 44C  N28  H28   single    0.860  0.020  1.020
 44C  C29  C30   aromatic  1.410  0.020  1.410
 44C  C29  C34   aromatic  1.421  0.020  1.421
 44C  C30  C31   aromatic  1.376  0.020  1.376
 44C  C30  H30   single    0.930  0.020  1.080
 44C  C31  C32   aromatic  1.394  0.020  1.394
 44C  C31  H31   single    0.930  0.020  1.080
 44C  C32  C33   aromatic  1.376  0.020  1.376
 44C  C32  H32   single    0.930  0.020  1.080
 44C  C33  C34   aromatic  1.402  0.020  1.402
 44C  C33  H33   single    0.930  0.020  1.080
 44C  C34  C35   single    1.477  0.020  1.477
 44C  C35  O36   double    1.210  0.020  1.210
 44C  C35  O37   single    1.333  0.020  1.333
 44C  O37  H37   single    0.850  0.020  0.980

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
 44C  H1    C1   C6    120.93  3.000
 44C  H1    C1   C2    118.75  3.000
 44C  C6    C1   C2    120.32  3.000
 44C  H2    C2   C3    120.00  3.000
 44C  H2    C2   C1    118.78  3.000
 44C  C3    C2   C1    121.21  3.000
 44C  C7    C3   C4    121.15  3.000
 44C  C7    C3   C2    120.85  3.000
 44C  C4    C3   C2    117.99  3.000
 44C  H4    C4   C5    118.92  3.000
 44C  H4    C4   C3    120.06  3.000
 44C  C5    C4   C3    121.01  3.000
 44C  H5    C5   C6    120.08  3.000
 44C  H5    C5   C4    119.34  3.000
 44C  C6    C5   C4    120.58  3.000
 44C  C13   C6   C5    118.56  3.000
 44C  C13   C6   C1    122.54  3.000
 44C  C5    C6   C1    118.89  3.000
 44C  C12   C7   C8    117.57  3.000
 44C  C12   C7   C3    121.29  3.000
 44C  C8    C7   C3    121.14  3.000
 44C  H8    C8   C9    118.59  3.000
 44C  H8    C8   C7    120.03  3.000
 44C  C9    C8   C7    121.37  3.000
 44C  H9    C9   C10   119.41  3.000
 44C  H9    C9   C8    120.23  3.000
 44C  C10   C9   C8    120.36  3.000
 44C  O16   C10  C11   124.54  3.000
 44C  O16   C10  C9    116.37  3.000
 44C  C11   C10  C9    119.09  3.000
 44C  H11   C11  C12   118.73  3.000
 44C  H11   C11  C10   121.48  3.000
 44C  C12   C11  C10   119.79  3.000
 44C  H12   C12  C11   118.21  3.000
 44C  H12   C12  C7    119.96  3.000
 44C  C11   C12  C7    121.82  3.000
 44C  O15   C13  O14   123.07  3.000
 44C  O15   C13  C6    123.81  3.000
 44C  O14   C13  C6    113.12  3.000
 44C  H14   O14  C13   109.92  3.000
 44C  C17   O16  C10   119.25  3.000
 44C  H172  C17  H171  107.18  3.000
 44C  H172  C17  C18   109.89  3.000
 44C  H171  C17  C18   110.99  3.000
 44C  H172  C17  O16   110.23  3.000
 44C  H171  C17  O16   110.22  3.000
 44C  C18   C17  O16   108.33  3.000
 44C  H182  C18  H181  105.88  3.000
 44C  H182  C18  C20   108.84  3.000
 44C  H181  C18  C20   110.25  3.000
 44C  H182  C18  C17   109.36  3.000
 44C  H181  C18  C17   107.05  3.000
 44C  C20   C18  C17   115.06  3.000
 44C  H192  C19  H191  106.48  3.000
 44C  H192  C19  O21   104.67  3.000
 44C  H191  C19  O21   111.01  3.000
 44C  H192  C19  C20   110.32  3.000
 44C  H191  C19  C20   110.57  3.000
 44C  O21   C19  C20   113.42  3.000
 44C  H202  C20  H201  105.81  3.000
 44C  H202  C20  C19   106.74  3.000
 44C  H201  C20  C19   110.65  3.000
 44C  H202  C20  C18   110.22  3.000
 44C  H201  C20  C18   108.48  3.000
 44C  C19   C20  C18   114.59  3.000
 44C  C22   O21  C19   120.12  3.000
 44C  C27   C22  C23   118.80  3.000
 44C  C27   C22  O21   116.01  3.000
 44C  C23   C22  O21   125.17  3.000
 44C  H23   C23  C24   118.17  3.000
 44C  H23   C23  C22   121.82  3.000
 44C  C24   C23  C22   120.01  3.000
 44C  H24   C24  C25   119.68  3.000
 44C  H24   C24  C23   118.97  3.000
 44C  C25   C24  C23   121.36  3.000
 44C  N28   C25  C26   121.84  3.000
 44C  N28   C25  C24   119.76  3.000
 44C  C26   C25  C24   118.32  3.000
 44C  H26   C26  C27   119.10  3.000
 44C  H26   C26  C25   120.18  3.000
 44C  C27   C26  C25   120.73  3.000
 44C  H27   C27  C26   119.54  3.000
 44C  H27   C27  C22   119.70  3.000
 44C  C26   C27  C22   120.76  3.000
 44C  H28   N28  C29   117.40  3.000
 44C  H28   N28  C25   116.36  3.000
 44C  C29   N28  C25   126.21  3.000
 44C  C34   C29  C30   117.35  3.000
 44C  C34   C29  N28   123.01  3.000
 44C  C30   C29  N28   119.63  3.000
 44C  H30   C30  C31   118.87  3.000
 44C  H30   C30  C29   119.32  3.000
 44C  C31   C30  C29   121.80  3.000
 44C  H31   C31  C32   120.23  3.000
 44C  H31   C31  C30   118.87  3.000
 44C  C32   C31  C30   120.90  3.000
 44C  H32   C32  C33   120.71  3.000
 44C  H32   C32  C31   121.00  3.000
 44C  C33   C32  C31   118.30  3.000
 44C  H33   C33  C34   118.29  3.000
 44C  H33   C33  C32   119.24  3.000
 44C  C34   C33  C32   122.46  3.000
 44C  C35   C34  C33   115.01  3.000
 44C  C35   C34  C29   125.81  3.000
 44C  C33   C34  C29   119.18  3.000
 44C  O37   C35  O36   121.39  3.000
 44C  O37   C35  C34   114.58  3.000
 44C  O36   C35  C34   124.03  3.000
 44C  H37   O37  C35   110.07  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
 44C  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 44C  CONST_02  C7    C3   C2   C1    180.00   0.0  0
 44C  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 44C  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 44C  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 44C  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 44C  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 44C  CONST_10  C9    C8   C7   C3    180.00   0.0  0
 44C  CONST_11  C11   C12  C7   C3    180.00   0.0  0
 44C  CONST_14  C7    C3   C4   C5    180.00   0.0  0
 44C  CONST_15  C10   C9   C8   C7      0.00   0.0  0
 44C  CONST_16  C10   C11  C12  C7      0.00   0.0  0
 44C  CONST_17  C11   C12  C7   C8      0.00   0.0  0
 44C  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 44C  CONST_19  C12   C7   C8   C9      0.00   0.0  0
 44C  CONST_20  C12   C11  C10  C9      0.00   0.0  0
 44C  CONST_21  C25   C24  C23  C22     0.00   0.0  0
 44C  CONST_22  C25   C26  C27  C22     0.00   0.0  0
 44C  CONST_23  C26   C27  C22  C23     0.00   0.0  0
 44C  CONST_24  C26   C25  C24  C23     0.00   0.0  0
 44C  CONST_25  C27   C22  C23  C24     0.00   0.0  0
 44C  CONST_26  C27   C26  C25  C24     0.00   0.0  0
 44C  CONST_27  C32   C31  C30  C29     0.00   0.0  0
 44C  CONST_28  C32   C33  C34  C29     0.00   0.0  0
 44C  CONST_29  C33   C34  C29  C30     0.00   0.0  0
 44C  CONST_30  C33   C32  C31  C30     0.00   0.0  0
 44C  CONST_31  C34   C29  C30  C31     0.00   0.0  0
 44C  CONST_32  C34   C33  C32  C31     0.00   0.0  0
 44C  CONST_33  C13   C6   C1   C2    180.00   0.0  0
 44C  CONST_34  C13   C6   C5   C4    180.00   0.0  0
 44C  CONST_35  O16   C10  C9   C8    180.00   0.0  0
 44C  CONST_36  O16   C10  C11  C12   180.00   0.0  0
 44C  CONST_37  C24   C23  C22  O21   180.00   0.0  0
 44C  CONST_38  C26   C27  C22  O21   180.00   0.0  0
 44C  CONST_39  N28   C25  C24  C23   180.00   0.0  0
 44C  CONST_40  N28   C25  C26  C27   180.00   0.0  0
 44C  CONST_41  C31   C30  C29  N28   180.00   0.0  0
 44C  CONST_42  C33   C34  C29  N28   180.00   0.0  0
 44C  CONST_43  C35   C34  C29  C30   180.00   0.0  0
 44C  CONST_44  C35   C34  C33  C32   180.00   0.0  0
 44C  CONST_45  H5    C5   C6   C1    180.00   0.0  0
 44C  CONST_46  H4    C4   C3   C2    180.00   0.0  0
 44C  CONST_47  H1    C1   C2   C3    180.00   0.0  0
 44C  CONST_48  H8    C8   C7   C3      0.00   0.0  0
 44C  CONST_49  H12   C12  C7   C3      0.00   0.0  0
 44C  CONST_50  H2    C2   C3   C4    180.00   0.0  0
 44C  CONST_51  H9    C9   C8   C7    180.00   0.0  0
 44C  CONST_52  H11   C11  C12  C7    180.00   0.0  0
 44C  CONST_53  H24   C24  C23  C22   180.00   0.0  0
 44C  CONST_54  H26   C26  C27  C22   180.00   0.0  0
 44C  CONST_55  H27   C27  C22  C23   180.00   0.0  0
 44C  CONST_56  H23   C23  C24  C25   180.00   0.0  0
 44C  CONST_57  H31   C31  C30  C29   180.00   0.0  0
 44C  CONST_58  H33   C33  C34  C29   180.00   0.0  0
 44C  CONST_59  H32   C32  C31  C30   180.00   0.0  0
 44C  CONST_60  H30   C30  C31  C32   180.00   0.0  0
 44C  CONST_61  H14   O14  C13  C6    180.00   0.0  0
 44C  CONST_62  H37   O37  C35  C34   180.00   0.0  0
 44C  Var_01    C29   N28  C25  C24   131.48  30.0  2
 44C  Var_02    C30   C29  N28  C25   -12.08  30.0  2
 44C  Var_03    O14   C13  C6   C1      2.70  30.0  2
 44C  Var_04    C23   C22  O21  C19    -7.52  30.0  2
 44C  Var_05    O36   C35  C34  C29  -174.15  30.0  2
 44C  Var_06    C18   C17  O16  C10   178.78  30.0  3
 44C  Var_07    H191  C19  O21  C22    50.27  30.0  2
 44C  Var_08    C20   C18  C17  O16   -57.74  30.0  3
 44C  Var_09    C19   C20  C18  C17   -55.43  30.0  3
 44C  Var_10    O21   C19  C20  C18   -54.11  30.0  1

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
 44C  plan-1  C1   0.020
 44C  plan-1  C2   0.020
 44C  plan-1  C3   0.020
 44C  plan-1  C4   0.020
 44C  plan-1  C5   0.020
 44C  plan-1  C6   0.020
 44C  plan-1  C7   0.020
 44C  plan-1  C13  0.020
 44C  plan-1  H1   0.020
 44C  plan-1  H2   0.020
 44C  plan-1  H4   0.020
 44C  plan-1  H5   0.020
 44C  plan-2  C3   0.020
 44C  plan-2  C7   0.020
 44C  plan-2  C8   0.020
 44C  plan-2  C9   0.020
 44C  plan-2  C10  0.020
 44C  plan-2  C11  0.020
 44C  plan-2  C12  0.020
 44C  plan-2  O16  0.020
 44C  plan-2  H8   0.020
 44C  plan-2  H9   0.020
 44C  plan-2  H11  0.020
 44C  plan-2  H12  0.020
 44C  plan-3  O21  0.020
 44C  plan-3  C22  0.020
 44C  plan-3  C23  0.020
 44C  plan-3  C24  0.020
 44C  plan-3  C25  0.020
 44C  plan-3  C26  0.020
 44C  plan-3  C27  0.020
 44C  plan-3  N28  0.020
 44C  plan-3  H23  0.020
 44C  plan-3  H24  0.020
 44C  plan-3  H26  0.020
 44C  plan-3  H27  0.020
 44C  plan-4  N28  0.020
 44C  plan-4  C29  0.020
 44C  plan-4  C30  0.020
 44C  plan-4  C31  0.020
 44C  plan-4  C32  0.020
 44C  plan-4  C33  0.020
 44C  plan-4  C34  0.020
 44C  plan-4  C35  0.020
 44C  plan-4  H30  0.020
 44C  plan-4  H31  0.020
 44C  plan-4  H32  0.020
 44C  plan-4  H33  0.020
 44C  plan-5  C6   0.020
 44C  plan-5  C13  0.020
 44C  plan-5  O14  0.020
 44C  plan-5  O15  0.020
 44C  plan-5  H14  0.020
 44C  plan-6  C34  0.020
 44C  plan-6  C35  0.020
 44C  plan-6  O36  0.020
 44C  plan-6  O37  0.020
 44C  plan-6  H37  0.020

