# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:02:11 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
#
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
 6Q7  6Q7  '4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid'  ligand  60  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6Q7
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
 6Q7  C4   C  CR16  0  -0.277  -3.8224   2.1777   0.0777
 6Q7  C5   C  CR16  0  -0.237  -5.9221   0.3643   0.0742
 6Q7  C6   C  CR16  0  -0.239  -5.1255   2.6304   0.0142
 6Q7  C7   C  CR16  0  -0.343   2.4153  -4.0500   1.1297
 6Q7  C8   C  CR16  0  -0.262   1.4488   2.2196   0.6745
 6Q7  C10  C  CR16  0  -0.227   2.6763   2.8372   0.5173
 6Q7  C13  C  CR15  0  -0.586  -1.7190  -0.9991   0.4128
 6Q7  C15  C  CR6   0   0.055   0.6374  -1.9726   0.6582
 6Q7  C17  C  CR6   0   0.224   1.3606  -4.2624   0.2469
 6Q7  C20  C  CR5   0   0.306  -2.1708   0.3217   0.2119
 6Q7  C21  C  CR5   0   0.435  -0.3485  -0.9181   0.4104
 6Q7  C24  C  CH3   0  -0.629  -0.2354  -6.1494  -0.0360
 6Q7  C26  C  CH3   0  -0.789   4.9542   4.1576  -1.8269
 6Q7  C1   C  CR16  0  -0.215   2.5787  -2.8277   1.7736
 6Q7  C2   C  CR16  0  -0.302   1.6959  -1.7885   1.5491
 6Q7  C3   C  CR16  0  -0.319  -4.6157  -0.0873   0.1377
 6Q7  C9   C  CR16  0  -0.253   2.1697   0.4169  -0.7659
 6Q7  C11  C  CR16  0  -0.227   3.4013   1.0306  -0.9184
 6Q7  C12  C  CR16  0  -0.365   0.4824  -3.2006   0.0248
 6Q7  C14  C  CR6   0   0.057  -3.5477   0.8094   0.1416
 6Q7  C16  C  CR6   0  -0.095  -6.1906   1.7303   0.0125
 6Q7  C18  C  CR6   0   0.328   1.2027   1.0093   0.0368
 6Q7  C19  C  CR6   0  -0.205   3.6436   2.2360  -0.2767
 6Q7  C23  C  CH3   0  -0.633   1.1290  -5.3577  -1.9858
 6Q7  C25  C  CH3   0  -0.666   2.2022  -6.6244  -0.1419
 6Q7  C27  C  CT    0  -0.177   1.1262  -5.5887  -0.4686
 6Q7  N28  N  N     0  -0.295  -1.1495   1.1489   0.0889
 6Q7  N29  N  NR5   0  -0.455  -0.0561   0.3973   0.2020
 6Q7  O30  O  OH1   0  -0.594  -8.4977   1.3203  -0.0487
 6Q7  O31  O  OS    0  -0.666   6.1898   2.0276  -0.8957
 6Q7  O32  O  OS    0  -0.666   5.4848   3.8137   0.7299
 6Q7  O33  O  O     0  -0.439  -7.8296   3.4465  -0.1020
 6Q7  S34  S  S     0   1.217   5.2168   3.0332  -0.4756
 6Q7  H1   H  HCR6  0   0.262  -3.0106   2.8921   0.0824
 6Q7  H2   H  HCR6  0   0.271  -6.7237  -0.3608   0.0724
 6Q7  H3   H  HCR6  0   0.267  -5.3149   3.6943  -0.0318
 6Q7  H4   H  HCR6  0   0.256   3.1278  -4.8373   1.3330
 6Q7  H5   H  HCR6  0   0.290   0.6912   2.6719   1.2988
 6Q7  H6   H  HCR6  0   0.293   2.8702   3.7733   1.0229
 6Q7  H7   H  HCR5  0   0.283  -2.3029  -1.8883   0.5854
 6Q7  H8   H  HCH3  0   0.227  -1.0532  -5.4691  -0.2792
 6Q7  H9   H  HCH3  0   0.229  -0.4356  -7.0972  -0.5395
 6Q7  H10  H  HCH3  0   0.229  -0.2621  -6.3304   1.0401
 6Q7  H11  H  HCH3  0   0.297   4.1707   4.8654  -1.5660
 6Q7  H12  H  HCH3  0   0.312   5.8928   4.6853  -1.9952
 6Q7  H13  H  HCH3  0   0.297   4.6778   3.5953  -2.7158
 6Q7  H14  H  HCR6  0   0.259   3.4013  -2.6936   2.4639
 6Q7  H15  H  HCR6  0   0.258   1.8205  -0.8497   2.0736
 6Q7  H16  H  HCR6  0   0.261  -4.4343  -1.1532   0.1797
 6Q7  H17  H  HCR6  0   0.295   1.9688  -0.5123  -1.2799
 6Q7  H18  H  HCR6  0   0.292   4.1524   0.5668  -1.5426
 6Q7  H19  H  HCR6  0   0.250  -0.3413  -3.3195  -0.6691
 6Q7  H20  H  HCH3  0   0.230   2.0950  -4.9780  -2.3229
 6Q7  H21  H  HCH3  0   0.229   0.9345  -6.2950  -2.5105
 6Q7  H22  H  HCH3  0   0.229   0.3634  -4.6452  -2.2950
 6Q7  H23  H  HCH3  0   0.231   2.2303  -6.8698   0.9211
 6Q7  H24  H  HCH3  0   0.239   1.9928  -7.5491  -0.6823
 6Q7  H25  H  HCH3  0   0.232   3.1971  -6.2876  -0.4393
 6Q7  H26  H  HOH1  0   0.488  -9.3792   1.7203  -0.0861
 6Q7  C22  C  C     0   0.532  -7.5701   2.2675  -0.0522

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
 6Q7  O33  C22  double    1.208  0.020  1.208
 6Q7  C22  O30  single    1.326  0.020  1.326
 6Q7  C22  C16  single    1.482  0.020  1.482
 6Q7  C6   C16  aromatic  1.394  0.020  1.394
 6Q7  C6   C4   aromatic  1.381  0.020  1.381
 6Q7  C16  C5   aromatic  1.394  0.020  1.394
 6Q7  C4   C14  aromatic  1.397  0.020  1.397
 6Q7  C5   C3   aromatic  1.384  0.020  1.384
 6Q7  C14  C3   aromatic  1.394  0.020  1.394
 6Q7  C14  C20  single    1.462  0.020  1.462
 6Q7  N28  C20  aromatic  1.320  0.020  1.320
 6Q7  N28  N29  aromatic  1.332  0.020  1.332
 6Q7  C20  C13  aromatic  1.410  0.020  1.410
 6Q7  C9   C11  aromatic  1.384  0.020  1.384
 6Q7  C9   C18  aromatic  1.389  0.020  1.389
 6Q7  O31  S34  double    1.461  0.020  1.461
 6Q7  C11  C19  aromatic  1.387  0.020  1.387
 6Q7  N29  C18  single    1.409  0.020  1.409
 6Q7  N29  C21  aromatic  1.364  0.020  1.364
 6Q7  C18  C8   aromatic  1.390  0.020  1.390
 6Q7  O32  S34  double    1.461  0.020  1.461
 6Q7  C19  S34  single    1.775  0.020  1.775
 6Q7  C19  C10  aromatic  1.388  0.020  1.388
 6Q7  S34  C26  single    1.777  0.020  1.777
 6Q7  C13  C21  aromatic  1.373  0.020  1.373
 6Q7  C8   C10  aromatic  1.383  0.020  1.383
 6Q7  C21  C15  single    1.465  0.020  1.465
 6Q7  C15  C12  aromatic  1.390  0.020  1.390
 6Q7  C15  C2   aromatic  1.396  0.020  1.396
 6Q7  C12  C17  aromatic  1.396  0.020  1.396
 6Q7  C2   C1   aromatic  1.382  0.020  1.382
 6Q7  C25  C27  single    1.529  0.020  1.529
 6Q7  C17  C27  single    1.525  0.020  1.525
 6Q7  C17  C7   aromatic  1.392  0.020  1.392
 6Q7  C1   C7   aromatic  1.391  0.020  1.391
 6Q7  C27  C24  single    1.535  0.020  1.535
 6Q7  C27  C23  single    1.535  0.020  1.535
 6Q7  C4   H1   single    0.930  0.020  1.080
 6Q7  C5   H2   single    0.930  0.020  1.080
 6Q7  C6   H3   single    0.930  0.020  1.080
 6Q7  C7   H4   single    0.930  0.020  1.080
 6Q7  C8   H5   single    0.930  0.020  1.080
 6Q7  C10  H6   single    0.930  0.020  1.080
 6Q7  C13  H7   single    0.930  0.020  1.080
 6Q7  C24  H8   single    0.970  0.020  1.090
 6Q7  C24  H9   single    0.970  0.020  1.090
 6Q7  C24  H10  single    0.970  0.020  1.090
 6Q7  C26  H11  single    0.970  0.020  1.090
 6Q7  C26  H12  single    0.970  0.020  1.090
 6Q7  C26  H13  single    0.970  0.020  1.090
 6Q7  C1   H14  single    0.930  0.020  1.080
 6Q7  C2   H15  single    0.930  0.020  1.080
 6Q7  C3   H16  single    0.930  0.020  1.080
 6Q7  C9   H17  single    0.930  0.020  1.080
 6Q7  C11  H18  single    0.930  0.020  1.080
 6Q7  C12  H19  single    0.930  0.020  1.080
 6Q7  C23  H20  single    0.970  0.020  1.090
 6Q7  C23  H21  single    0.970  0.020  1.090
 6Q7  C23  H22  single    0.970  0.020  1.090
 6Q7  C25  H23  single    0.970  0.020  1.090
 6Q7  C25  H24  single    0.970  0.020  1.090
 6Q7  C25  H25  single    0.970  0.020  1.090
 6Q7  O30  H26  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
 6Q7  H1   C4   C14  119.95  3.000
 6Q7  H1   C4   C6   119.47  3.000
 6Q7  C14  C4   C6   120.58  3.000
 6Q7  H2   C5   C16  120.98  3.000
 6Q7  H2   C5   C3   118.77  3.000
 6Q7  C16  C5   C3   120.26  3.000
 6Q7  H3   C6   C16  120.07  3.000
 6Q7  H3   C6   C4   119.32  3.000
 6Q7  C16  C6   C4   120.61  3.000
 6Q7  H4   C7   C1   118.38  3.000
 6Q7  H4   C7   C17  120.51  3.000
 6Q7  C1   C7   C17  121.11  3.000
 6Q7  H5   C8   C18  120.35  3.000
 6Q7  H5   C8   C10  120.05  3.000
 6Q7  C18  C8   C10  119.59  3.000
 6Q7  H6   C10  C19  121.15  3.000
 6Q7  H6   C10  C8   119.51  3.000
 6Q7  C19  C10  C8   119.34  3.000
 6Q7  H7   C13  C21  126.14  3.000
 6Q7  H7   C13  C20  128.46  3.000
 6Q7  C21  C13  C20  105.33  3.000
 6Q7  C12  C15  C2   119.46  3.000
 6Q7  C2   C15  C21  121.57  3.000
 6Q7  C12  C15  C21  118.93  3.000
 6Q7  C27  C17  C12  119.36  3.000
 6Q7  C27  C17  C7   123.15  3.000
 6Q7  C12  C17  C7   117.49  3.000
 6Q7  N28  C20  C14  121.00  3.000
 6Q7  N28  C20  C13  110.62  3.000
 6Q7  C14  C20  C13  128.38  3.000
 6Q7  N29  C21  C15  125.17  3.000
 6Q7  C15  C21  C13  128.99  3.000
 6Q7  N29  C21  C13  105.74  3.000
 6Q7  H10  C24  H9   107.83  3.000
 6Q7  H10  C24  H8   107.74  3.000
 6Q7  H9   C24  H8   107.52  3.000
 6Q7  H10  C24  C27  111.11  3.000
 6Q7  H9   C24  C27  110.48  3.000
 6Q7  H8   C24  C27  111.98  3.000
 6Q7  H13  C26  H12  110.07  3.000
 6Q7  H13  C26  H11  110.46  3.000
 6Q7  H12  C26  H11  110.01  3.000
 6Q7  H13  C26  S34  109.38  3.000
 6Q7  H12  C26  S34  107.25  3.000
 6Q7  H11  C26  S34  109.62  3.000
 6Q7  H14  C1   C2   119.74  3.000
 6Q7  H14  C1   C7   119.56  3.000
 6Q7  C2   C1   C7   120.70  3.000
 6Q7  H15  C2   C1   119.99  3.000
 6Q7  H15  C2   C15  120.73  3.000
 6Q7  C1   C2   C15  119.27  3.000
 6Q7  H16  C3   C14  120.33  3.000
 6Q7  H16  C3   C5   118.79  3.000
 6Q7  C14  C3   C5   120.88  3.000
 6Q7  H17  C9   C18  120.80  3.000
 6Q7  H17  C9   C11  119.61  3.000
 6Q7  C18  C9   C11  119.59  3.000
 6Q7  H18  C11  C19  121.24  3.000
 6Q7  H18  C11  C9   119.44  3.000
 6Q7  C19  C11  C9   119.32  3.000
 6Q7  H19  C12  C17  119.78  3.000
 6Q7  H19  C12  C15  118.25  3.000
 6Q7  C17  C12  C15  121.96  3.000
 6Q7  C3   C14  C20  120.44  3.000
 6Q7  C20  C14  C4   120.93  3.000
 6Q7  C3   C14  C4   118.63  3.000
 6Q7  C22  C16  C6   118.50  3.000
 6Q7  C6   C16  C5   119.05  3.000
 6Q7  C22  C16  C5   122.46  3.000
 6Q7  N29  C18  C9   120.28  3.000
 6Q7  N29  C18  C8   118.85  3.000
 6Q7  C9   C18  C8   120.87  3.000
 6Q7  S34  C19  C11  119.56  3.000
 6Q7  S34  C19  C10  119.16  3.000
 6Q7  C11  C19  C10  121.28  3.000
 6Q7  H22  C23  H21  107.43  3.000
 6Q7  H22  C23  H20  107.85  3.000
 6Q7  H21  C23  H20  107.93  3.000
 6Q7  H22  C23  C27  112.17  3.000
 6Q7  H21  C23  C27  110.22  3.000
 6Q7  H20  C23  C27  111.06  3.000
 6Q7  H25  C25  H24  107.54  3.000
 6Q7  H25  C25  H23  108.14  3.000
 6Q7  H24  C25  H23  107.26  3.000
 6Q7  H25  C25  C27  111.98  3.000
 6Q7  H24  C25  C27  109.46  3.000
 6Q7  H23  C25  C27  112.24  3.000
 6Q7  C25  C27  C23  108.18  3.000
 6Q7  C23  C27  C24  109.59  3.000
 6Q7  C25  C27  C24  108.46  3.000
 6Q7  C23  C27  C17  109.43  3.000
 6Q7  C24  C27  C17  108.77  3.000
 6Q7  C25  C27  C17  112.38  3.000
 6Q7  N29  N28  C20  105.89  3.000
 6Q7  N28  N29  C18  118.58  3.000
 6Q7  C18  N29  C21  128.93  3.000
 6Q7  N28  N29  C21  112.42  3.000
 6Q7  H26  O30  C22  109.97  3.000
 6Q7  O32  S34  O31  118.87  3.000
 6Q7  O32  S34  C19  108.07  3.000
 6Q7  O31  S34  C19  108.26  3.000
 6Q7  C19  S34  C26  103.79  3.000
 6Q7  O32  S34  C26  108.45  3.000
 6Q7  O31  S34  C26  108.37  3.000
 6Q7  O33  C22  O30  123.16  3.000
 6Q7  O30  C22  C16  113.09  3.000
 6Q7  O33  C22  C16  123.75  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
 6Q7  CONST_01  C5   C16  C6   C4     0.00   0.0  0
 6Q7  CONST_02  C5   C3   C14  C4     0.00   0.0  0
 6Q7  CONST_03  N28  C20  C14  C4     0.00   0.0  0
 6Q7  CONST_04  C13  C20  C14  C4   180.00   0.0  0
 6Q7  CONST_05  C20  C14  C3   C5   180.00   0.0  0
 6Q7  CONST_06  C3   C5   C16  C6     0.00   0.0  0
 6Q7  CONST_07  C3   C14  C4   C6     0.00   0.0  0
 6Q7  CONST_08  C20  C14  C4   C6   180.00   0.0  0
 6Q7  CONST_09  C15  C12  C17  C7     0.00   0.0  0
 6Q7  CONST_10  C15  C2   C1   C7     0.00   0.0  0
 6Q7  CONST_11  C11  C9   C18  C8     0.00   0.0  0
 6Q7  CONST_14  C11  C19  C10  C8     0.00   0.0  0
 6Q7  CONST_15  C9   C11  C19  C10    0.00   0.0  0
 6Q7  CONST_16  C9   C18  C8   C10    0.00   0.0  0
 6Q7  CONST_17  N29  C18  C8   C10  180.00   0.0  0
 6Q7  CONST_18  C3   C14  C20  C13    0.00   0.0  0
 6Q7  CONST_19  N29  N28  C20  C13    0.00   0.0  0
 6Q7  CONST_20  N28  N29  C21  C13    0.00   0.0  0
 6Q7  CONST_21  C18  N29  C21  C13  180.00   0.0  0
 6Q7  CONST_24  N28  N29  C21  C15  180.00   0.0  0
 6Q7  CONST_25  C18  N29  C21  C15    0.00   0.0  0
 6Q7  CONST_26  C20  C13  C21  C15  180.00   0.0  0
 6Q7  CONST_27  C21  C15  C12  C17  180.00   0.0  0
 6Q7  CONST_28  C2   C15  C12  C17    0.00   0.0  0
 6Q7  CONST_29  C2   C1   C7   C17    0.00   0.0  0
 6Q7  CONST_30  C18  N29  N28  C20  180.00   0.0  0
 6Q7  CONST_31  C21  N29  N28  C20    0.00   0.0  0
 6Q7  CONST_32  N29  C21  C13  C20    0.00   0.0  0
 6Q7  CONST_34  C14  C20  C13  C21  180.00   0.0  0
 6Q7  CONST_35  N28  C20  C13  C21    0.00   0.0  0
 6Q7  CONST_36  C1   C2   C15  C21  180.00   0.0  0
 6Q7  CONST_37  C12  C15  C2   C1     0.00   0.0  0
 6Q7  CONST_38  C12  C17  C7   C1     0.00   0.0  0
 6Q7  CONST_40  N28  C20  C14  C3   180.00   0.0  0
 6Q7  CONST_42  N29  C18  C9   C11  180.00   0.0  0
 6Q7  CONST_44  C16  C6   C4   C14    0.00   0.0  0
 6Q7  CONST_45  C16  C5   C3   C14    0.00   0.0  0
 6Q7  CONST_46  N29  N28  C20  C14  180.00   0.0  0
 6Q7  CONST_47  C19  C11  C9   C18    0.00   0.0  0
 6Q7  CONST_48  C19  C10  C8   C18    0.00   0.0  0
 6Q7  CONST_49  C22  C16  C6   C4   180.00   0.0  0
 6Q7  CONST_50  S34  C19  C10  C8   180.00   0.0  0
 6Q7  CONST_51  C27  C17  C12  C15  180.00   0.0  0
 6Q7  CONST_52  C3   C5   C16  C22  180.00   0.0  0
 6Q7  CONST_53  C27  C17  C7   C1   180.00   0.0  0
 6Q7  CONST_54  S34  C19  C11  C9   180.00   0.0  0
 6Q7  CONST_55  H16  C3   C14  C4   180.00   0.0  0
 6Q7  CONST_56  H3   C6   C16  C5   180.00   0.0  0
 6Q7  CONST_57  H2   C5   C16  C6   180.00   0.0  0
 6Q7  CONST_58  H19  C12  C17  C7   180.00   0.0  0
 6Q7  CONST_59  H15  C2   C1   C7   180.00   0.0  0
 6Q7  CONST_60  H17  C9   C18  C8   180.00   0.0  0
 6Q7  CONST_61  H18  C11  C19  C10  180.00   0.0  0
 6Q7  CONST_62  H7   C13  C21  C15    0.00   0.0  0
 6Q7  CONST_63  H14  C1   C2   C15  180.00   0.0  0
 6Q7  CONST_64  H1   C4   C14  C20    0.00   0.0  0
 6Q7  CONST_65  H4   C7   C1   C2   180.00   0.0  0
 6Q7  CONST_66  H5   C8   C18  C9   180.00   0.0  0
 6Q7  CONST_67  H6   C10  C19  C11  180.00   0.0  0
 6Q7  CONST_68  H26  O30  C22  C16  180.00   0.0  0
 6Q7  Var_01    O33  C22  C16  C5   179.75  30.0  3
 6Q7  Var_02    C25  C27  C17  C7    -2.01  30.0  2
 6Q7  Var_03    O31  S34  C19  C10  158.92  30.0  2
 6Q7  Var_04    H23  C25  C27  C17   61.41  30.0  3
 6Q7  Var_05    H8   C24  C27  C17   59.70  30.0  3
 6Q7  Var_06    H20  C23  C27  C17   62.00  30.0  3
 6Q7  Var_07    H11  C26  S34  C19   60.31  30.0  3

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
 6Q7  plan-1  C13  0.020
 6Q7  plan-1  C15  0.020
 6Q7  plan-1  C20  0.020
 6Q7  plan-1  C21  0.020
 6Q7  plan-1  C14  0.020
 6Q7  plan-1  C18  0.020
 6Q7  plan-1  N28  0.020
 6Q7  plan-1  N29  0.020
 6Q7  plan-1  H7   0.020
 6Q7  plan-2  C4   0.020
 6Q7  plan-2  C5   0.020
 6Q7  plan-2  C6   0.020
 6Q7  plan-2  C20  0.020
 6Q7  plan-2  C3   0.020
 6Q7  plan-2  C14  0.020
 6Q7  plan-2  C16  0.020
 6Q7  plan-2  H1   0.020
 6Q7  plan-2  H2   0.020
 6Q7  plan-2  H3   0.020
 6Q7  plan-2  H16  0.020
 6Q7  plan-2  C22  0.020
 6Q7  plan-3  C7   0.020
 6Q7  plan-3  C15  0.020
 6Q7  plan-3  C17  0.020
 6Q7  plan-3  C21  0.020
 6Q7  plan-3  C1   0.020
 6Q7  plan-3  C2   0.020
 6Q7  plan-3  C12  0.020
 6Q7  plan-3  C27  0.020
 6Q7  plan-3  H4   0.020
 6Q7  plan-3  H14  0.020
 6Q7  plan-3  H15  0.020
 6Q7  plan-3  H19  0.020
 6Q7  plan-4  C8   0.020
 6Q7  plan-4  C10  0.020
 6Q7  plan-4  C9   0.020
 6Q7  plan-4  C11  0.020
 6Q7  plan-4  C18  0.020
 6Q7  plan-4  C19  0.020
 6Q7  plan-4  N29  0.020
 6Q7  plan-4  S34  0.020
 6Q7  plan-4  H5   0.020
 6Q7  plan-4  H6   0.020
 6Q7  plan-4  H17  0.020
 6Q7  plan-4  H18  0.020
 6Q7  plan-5  C16  0.020
 6Q7  plan-5  O30  0.020
 6Q7  plan-5  O33  0.020
 6Q7  plan-5  H26  0.020
 6Q7  plan-5  C22  0.020

