# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:42:11 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(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
 QBJ  QBJ  '4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid'  ligand  64  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QBJ
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
 QBJ  O8   O  OC    -1  -0.585  42.7424   0.1204  14.7493
 QBJ  C25  C  C      0   0.427  42.1061   1.0901  14.2831
 QBJ  O7   O  O      0  -0.612  42.3480   1.7100  13.2306
 QBJ  C24  C  CH2    0  -0.586  40.8892   1.5756  15.0969
 QBJ  C23  C  CH2    0  -0.557  40.6517   0.7734  16.3659
 QBJ  C22  C  C      0   0.417  41.8246   0.8436  17.3088
 QBJ  O6   O  O      0  -0.428  42.3722   1.9027  17.5637
 QBJ  C21  C  CR5    0  -0.283  42.2846  -0.3726  17.9792
 QBJ  S1   S  S2     0   0.232  43.5810  -0.2039  19.1303
 QBJ  C26  C  CR15   0  -0.250  41.9375  -1.6703  17.7671
 QBJ  C27  C  CR56   0   0.230  42.7242  -2.5779  18.5271
 QBJ  C20  C  CR56   0  -0.229  43.6733  -1.9203  19.3202
 QBJ  C19  C  CR16   0  -0.441  44.5836  -2.6288  20.1044
 QBJ  C17  C  CR6    0   0.319  44.5754  -4.0099  20.0399
 QBJ  O5   O  O2     0  -0.459  45.4402  -4.7999  20.6945
 QBJ  C18  C  CH3    0  -0.445  46.3993  -4.1891  21.5348
 QBJ  C28  C  CR16   0  -0.409  42.6984  -3.9786  18.5093
 QBJ  C16  C  CR6    0   0.323  43.6247  -4.6907  19.2282
 QBJ  O4   O  O2     0  -0.490  43.6727  -6.0459  19.2263
 QBJ  C15  C  CH2    0  -0.264  43.6497  -6.7063  17.9575
 QBJ  C14  C  C1     0  -0.224  45.0359  -6.9845  17.4467
 QBJ  C13  C  C1     0  -0.234  45.8932  -6.1283  16.8913
 QBJ  C12  C  C      0  -0.039  45.7575  -4.6767  16.6417
 QBJ  C    C  C      0   0.374  44.7579  -4.1095  15.8064
 QBJ  O    O  O2     0  -0.462  43.8978  -4.9794  15.2556
 QBJ  C1   C  CH3    0  -0.446  42.8261  -4.4788  14.4813
 QBJ  C11  C  C1     0  -0.337  46.6910  -3.8449  17.2203
 QBJ  C10  C  CR5    0   0.224  46.6416  -2.4604  17.0306
 QBJ  C3   C  CR5    0  -0.199  45.6392  -1.9265  16.2045
 QBJ  C2   C  C1     0  -0.412  44.7000  -2.7424  15.5810
 QBJ  C9   C  CR15   0  -0.236  47.4677  -1.4507  17.5959
 QBJ  C4   C  CR5    0  -0.303  47.1040  -0.2004  17.2019
 QBJ  S    S  S2     0   0.240  45.7443  -0.2034  16.1096
 QBJ  C5   C  C      0   0.396  47.6460   1.0939  17.6012
 QBJ  O1   O  O      0  -0.413  47.1689   2.1142  17.1347
 QBJ  C6   C  CH2    0  -0.569  48.7530   1.1370  18.6240
 QBJ  C7   C  CH2    0  -0.534  48.1961   1.3565  20.0404
 QBJ  C8   C  C      0   0.430  47.4531   0.1228  20.5896
 QBJ  O2   O  OC    -1  -0.591  46.2351   0.2486  20.8304
 QBJ  O3   O  O      0  -0.605  48.1438  -0.9065  20.7464
 QBJ  H2   H  HCH2   0   0.229  41.0170   2.6353  15.3334
 QBJ  H3   H  HCH2   0   0.238  39.9962   1.5247  14.4670
 QBJ  H4   H  HCH2   0   0.259  39.7896   1.1767  16.9098
 QBJ  H5   H  HCH2   0   0.244  40.4002  -0.2567  16.1205
 QBJ  H6   H  HCR5   0   0.267  41.1756  -1.9896  17.0700
 QBJ  H7   H  HCR6   0   0.292  45.3085  -2.0843  20.6949
 QBJ  H8   H  HCH3   0   0.258  47.0009  -4.9940  21.9499
 QBJ  H9   H  HCH3   0   0.225  47.0520  -3.5018  20.9902
 QBJ  H10  H  HCH3   0   0.227  45.9277  -3.6413  22.3553
 QBJ  H11  H  HCR6   0   0.272  41.9584  -4.4866  17.9030
 QBJ  H12  H  HCH2   0   0.248  43.0696  -6.1414  17.2290
 QBJ  H13  H  HCH2   0   0.244  43.1282  -7.6488  18.1220
 QBJ  H14  H  H      0   0.253  45.3927  -7.9994  17.5854
 QBJ  H15  H  H      0   0.263  46.8768  -6.5234  16.6526
 QBJ  H16  H  HCH3   0   0.262  42.2359  -5.3405  14.1802
 QBJ  H17  H  HCH3   0   0.233  42.1924  -3.7991  15.0574
 QBJ  H18  H  HCH3   0   0.234  43.1776  -3.9613  13.5849
 QBJ  H19  H  H      0   0.255  47.4633  -4.2697  17.8512
 QBJ  H20  H  H      0   0.287  43.9358  -2.2970  14.9593
 QBJ  H21  H  HCR5   0   0.272  48.2652  -1.6525  18.2963
 QBJ  H22  H  HCH2   0   0.248  49.3559   0.2296  18.6052
 QBJ  H23  H  HCH2   0   0.263  49.4101   1.9683  18.3611
 QBJ  H24  H  HCH2   0   0.237  49.0469   1.5763  20.6910
 QBJ  H25  H  HCH2   0   0.217  47.5541   2.2395  20.0454

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
 QBJ  O7   C25  deloc     1.245  0.020  1.245
 QBJ  C1   O    single    1.414  0.020  1.414
 QBJ  C25  O8   deloc     1.250  0.020  1.250
 QBJ  C25  C24  single    1.542  0.020  1.542
 QBJ  O    C    single    1.342  0.020  1.342
 QBJ  C24  C23  single    1.520  0.020  1.520
 QBJ  C2   C    aromatic  1.387  0.020  1.387
 QBJ  C2   C3   aromatic  1.392  0.020  1.392
 QBJ  C    C12  aromatic  1.421  0.020  1.421
 QBJ  S    C3   aromatic  1.729  0.020  1.729
 QBJ  S    C4   aromatic  1.744  0.020  1.744
 QBJ  C3   C10  aromatic  1.404  0.020  1.404
 QBJ  C23  C22  single    1.507  0.020  1.507
 QBJ  C12  C13  single    1.479  0.020  1.479
 QBJ  C12  C11  aromatic  1.378  0.020  1.378
 QBJ  C13  C14  double    1.333  0.020  1.333
 QBJ  C10  C11  aromatic  1.398  0.020  1.398
 QBJ  C10  C9   aromatic  1.422  0.020  1.422
 QBJ  O1   C5   double    1.219  0.020  1.219
 QBJ  C4   C5   single    1.459  0.020  1.459
 QBJ  C4   C9   aromatic  1.360  0.020  1.360
 QBJ  C22  O6   double    1.219  0.020  1.219
 QBJ  C22  C21  single    1.463  0.020  1.463
 QBJ  C14  C15  single    1.503  0.020  1.503
 QBJ  C15  O4   single    1.431  0.020  1.431
 QBJ  C26  C21  aromatic  1.360  0.020  1.360
 QBJ  C26  C27  aromatic  1.421  0.020  1.421
 QBJ  C5   C6   single    1.508  0.020  1.508
 QBJ  C21  S1   aromatic  1.742  0.020  1.742
 QBJ  C28  C27  aromatic  1.401  0.020  1.401
 QBJ  C28  C16  aromatic  1.372  0.020  1.372
 QBJ  C27  C20  aromatic  1.401  0.020  1.401
 QBJ  C6   C7   single    1.538  0.020  1.538
 QBJ  O4   C16  single    1.356  0.020  1.356
 QBJ  C16  C17  aromatic  1.423  0.020  1.423
 QBJ  S1   C20  aromatic  1.729  0.020  1.729
 QBJ  C20  C19  aromatic  1.395  0.020  1.395
 QBJ  C7   C8   single    1.541  0.020  1.541
 QBJ  C17  C19  aromatic  1.383  0.020  1.383
 QBJ  C17  O5   single    1.342  0.020  1.342
 QBJ  O5   C18  single    1.414  0.020  1.414
 QBJ  C8   O3   deloc     1.249  0.020  1.249
 QBJ  C8   O2   deloc     1.248  0.020  1.248
 QBJ  C24  H2   single    0.970  0.020  1.090
 QBJ  C24  H3   single    0.970  0.020  1.090
 QBJ  C23  H4   single    0.970  0.020  1.090
 QBJ  C23  H5   single    0.970  0.020  1.090
 QBJ  C26  H6   single    0.930  0.020  1.080
 QBJ  C19  H7   single    0.930  0.020  1.080
 QBJ  C18  H8   single    0.970  0.020  1.090
 QBJ  C18  H9   single    0.970  0.020  1.090
 QBJ  C18  H10  single    0.970  0.020  1.090
 QBJ  C28  H11  single    0.930  0.020  1.080
 QBJ  C15  H12  single    0.970  0.020  1.090
 QBJ  C15  H13  single    0.970  0.020  1.090
 QBJ  C14  H14  single    0.930  0.020  1.080
 QBJ  C13  H15  single    0.930  0.020  1.080
 QBJ  C1   H16  single    0.970  0.020  1.090
 QBJ  C1   H17  single    0.970  0.020  1.090
 QBJ  C1   H18  single    0.970  0.020  1.090
 QBJ  C11  H19  single    0.930  0.020  1.080
 QBJ  C2   H20  single    0.930  0.020  1.080
 QBJ  C9   H21  single    0.930  0.020  1.080
 QBJ  C6   H22  single    0.970  0.020  1.090
 QBJ  C6   H23  single    0.970  0.020  1.090
 QBJ  C7   H24  single    0.970  0.020  1.090
 QBJ  C7   H25  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
 QBJ  C24  C25  O7   116.27  3.000
 QBJ  C24  C25  O8   116.69  3.000
 QBJ  O7   C25  O8   127.05  3.000
 QBJ  H3   C24  H2   105.37  3.000
 QBJ  H3   C24  C23  109.19  3.000
 QBJ  H2   C24  C23  110.44  3.000
 QBJ  H3   C24  C25  109.01  3.000
 QBJ  H2   C24  C25  109.08  3.000
 QBJ  C23  C24  C25  113.43  3.000
 QBJ  H5   C23  H4   106.16  3.000
 QBJ  H5   C23  C22  111.42  3.000
 QBJ  H4   C23  C22  106.54  3.000
 QBJ  H5   C23  C24  110.32  3.000
 QBJ  H4   C23  C24  110.06  3.000
 QBJ  C22  C23  C24  112.11  3.000
 QBJ  C21  C22  O6   119.02  3.000
 QBJ  C21  C22  C23  119.53  3.000
 QBJ  O6   C22  C23  121.40  3.000
 QBJ  C26  C21  S1   112.67  3.000
 QBJ  S1   C21  C22  117.15  3.000
 QBJ  C26  C21  C22  129.91  3.000
 QBJ  C20  S1   C21   90.93  3.000
 QBJ  H6   C26  C27  123.12  3.000
 QBJ  H6   C26  C21  124.22  3.000
 QBJ  C27  C26  C21  112.62  3.000
 QBJ  C28  C27  C20  119.28  3.000
 QBJ  C20  C27  C26  112.21  3.000
 QBJ  C28  C27  C26  128.42  3.000
 QBJ  C19  C20  C27  121.47  3.000
 QBJ  C19  C20  S1   126.92  3.000
 QBJ  C27  C20  S1   111.57  3.000
 QBJ  H7   C19  C17  122.15  3.000
 QBJ  H7   C19  C20  119.24  3.000
 QBJ  C17  C19  C20  118.51  3.000
 QBJ  C16  C17  O5   115.28  3.000
 QBJ  O5   C17  C19  124.16  3.000
 QBJ  C16  C17  C19  120.55  3.000
 QBJ  C18  O5   C17  118.21  3.000
 QBJ  H10  C18  H9   108.44  3.000
 QBJ  H10  C18  H8   108.84  3.000
 QBJ  H9   C18  H8   108.97  3.000
 QBJ  H10  C18  O5   111.71  3.000
 QBJ  H9   C18  O5   112.37  3.000
 QBJ  H8   C18  O5   106.41  3.000
 QBJ  H11  C28  C16  120.74  3.000
 QBJ  H11  C28  C27  119.25  3.000
 QBJ  C16  C28  C27  119.99  3.000
 QBJ  O4   C16  C28  122.82  3.000
 QBJ  O4   C16  C17  117.07  3.000
 QBJ  C28  C16  C17  120.10  3.000
 QBJ  C15  O4   C16  117.52  3.000
 QBJ  H13  C15  H12  107.14  3.000
 QBJ  H13  C15  C14  109.43  3.000
 QBJ  H12  C15  C14  111.08  3.000
 QBJ  H13  C15  O4   105.85  3.000
 QBJ  H12  C15  O4   111.24  3.000
 QBJ  C14  C15  O4   111.84  3.000
 QBJ  H14  C14  C13  116.28  3.000
 QBJ  H14  C14  C15  115.66  3.000
 QBJ  C13  C14  C15  128.02  3.000
 QBJ  H15  C13  C12  113.76  3.000
 QBJ  H15  C13  C14  116.12  3.000
 QBJ  C12  C13  C14  129.92  3.000
 QBJ  C11  C12  C    118.86  3.000
 QBJ  C11  C12  C13  117.35  3.000
 QBJ  C    C12  C13  123.75  3.000
 QBJ  C2   C    O    123.07  3.000
 QBJ  C2   C    C12  121.23  3.000
 QBJ  O    C    C12  115.70  3.000
 QBJ  C1   O    C    118.77  3.000
 QBJ  H18  C1   H17  108.92  3.000
 QBJ  H18  C1   H16  108.83  3.000
 QBJ  H17  C1   H16  108.91  3.000
 QBJ  H18  C1   O    111.90  3.000
 QBJ  H17  C1   O    111.77  3.000
 QBJ  H16  C1   O    106.41  3.000
 QBJ  H19  C11  C10  119.48  3.000
 QBJ  H19  C11  C12  119.38  3.000
 QBJ  C10  C11  C12  121.12  3.000
 QBJ  C9   C10  C3   112.25  3.000
 QBJ  C9   C10  C11  128.95  3.000
 QBJ  C3   C10  C11  118.78  3.000
 QBJ  S    C3   C2   126.92  3.000
 QBJ  S    C3   C10  111.58  3.000
 QBJ  C2   C3   C10  121.50  3.000
 QBJ  H20  C2   C3   119.55  3.000
 QBJ  H20  C2   C    121.94  3.000
 QBJ  C3   C2   C    118.49  3.000
 QBJ  H21  C9   C4   123.83  3.000
 QBJ  H21  C9   C10  123.65  3.000
 QBJ  C4   C9   C10  112.46  3.000
 QBJ  C5   C4   S    117.55  3.000
 QBJ  C5   C4   C9   129.55  3.000
 QBJ  S    C4   C9   112.85  3.000
 QBJ  C4   S    C3    90.84  3.000
 QBJ  C6   C5   O1   121.53  3.000
 QBJ  C6   C5   C4   118.93  3.000
 QBJ  O1   C5   C4   119.50  3.000
 QBJ  H23  C6   H22  107.28  3.000
 QBJ  H23  C6   C7   109.34  3.000
 QBJ  H22  C6   C7   109.59  3.000
 QBJ  H23  C6   C5   107.47  3.000
 QBJ  H22  C6   C5   111.76  3.000
 QBJ  C7   C6   C5   111.28  3.000
 QBJ  H25  C7   H24  106.99  3.000
 QBJ  H25  C7   C8   111.24  3.000
 QBJ  H24  C7   C8   108.90  3.000
 QBJ  H25  C7   C6   109.43  3.000
 QBJ  H24  C7   C6   107.16  3.000
 QBJ  C8   C7   C6   112.87  3.000
 QBJ  O3   C8   O2   126.76  3.000
 QBJ  O2   C8   C7   117.29  3.000
 QBJ  O3   C8   C7   115.95  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
 QBJ  CONST_01  C28  C27  C26  C21   180.00   0.0  0
 QBJ  CONST_02  C20  C27  C26  C21     0.00   0.0  0
 QBJ  CONST_03  C27  C20  S1   C21     0.00   0.0  0
 QBJ  CONST_04  C19  C20  S1   C21   180.00   0.0  0
 QBJ  CONST_05  C27  C26  C21  S1      0.00   0.0  0
 QBJ  CONST_06  C26  C27  C20  S1      0.00   0.0  0
 QBJ  CONST_07  C28  C27  C20  S1    180.00   0.0  0
 QBJ  CONST_08  C17  C19  C20  S1    180.00   0.0  0
 QBJ  CONST_09  C20  S1   C21  C26     0.00   0.0  0
 QBJ  CONST_10  C16  C28  C27  C26   180.00   0.0  0
 QBJ  CONST_11  C19  C20  C27  C26   180.00   0.0  0
 QBJ  CONST_12  C17  C16  C28  C27     0.00   0.0  0
 QBJ  CONST_13  C17  C19  C20  C27     0.00   0.0  0
 QBJ  CONST_14  C16  C28  C27  C20     0.00   0.0  0
 QBJ  CONST_15  C16  C17  C19  C20     0.00   0.0  0
 QBJ  CONST_16  C28  C27  C20  C19     0.00   0.0  0
 QBJ  CONST_17  C28  C16  C17  C19     0.00   0.0  0
 QBJ  CONST_18  C3   C2   C    C12     0.00   0.0  0
 QBJ  CONST_19  C3   C10  C11  C12     0.00   0.0  0
 QBJ  CONST_20  C9   C10  C11  C12   180.00   0.0  0
 QBJ  CONST_21  S    C3   C2   C     180.00   0.0  0
 QBJ  CONST_22  C10  C3   C2   C       0.00   0.0  0
 QBJ  CONST_23  C10  C11  C12  C       0.00   0.0  0
 QBJ  CONST_24  C2   C    C12  C11     0.00   0.0  0
 QBJ  CONST_25  C2   C3   C10  C11     0.00   0.0  0
 QBJ  CONST_26  S    C3   C10  C11   180.00   0.0  0
 QBJ  CONST_27  C4   C9   C10  C11   180.00   0.0  0
 QBJ  CONST_28  C4   S    C3   C10     0.00   0.0  0
 QBJ  CONST_29  S    C4   C9   C10     0.00   0.0  0
 QBJ  CONST_30  C9   C4   S    C3      0.00   0.0  0
 QBJ  CONST_31  C4   C9   C10  C3      0.00   0.0  0
 QBJ  CONST_32  C4   S    C3   C2    180.00   0.0  0
 QBJ  CONST_33  C9   C10  C3   C2    180.00   0.0  0
 QBJ  CONST_34  S    C3   C10  C9      0.00   0.0  0
 QBJ  CONST_35  C27  C26  C21  C22   180.00   0.0  0
 QBJ  CONST_36  C20  S1   C21  C22   180.00   0.0  0
 QBJ  CONST_37  O4   C16  C28  C27   180.00   0.0  0
 QBJ  CONST_38  O5   C17  C19  C20   180.00   0.0  0
 QBJ  CONST_39  O4   C16  C17  C19   180.00   0.0  0
 QBJ  CONST_40  C28  C16  C17  O5    180.00   0.0  0
 QBJ  CONST_41  C2   C    C12  C13   180.00   0.0  0
 QBJ  CONST_42  C10  C11  C12  C13   180.00   0.0  0
 QBJ  CONST_43  C3   C2   C    O     180.00   0.0  0
 QBJ  CONST_44  C11  C12  C    O     180.00   0.0  0
 QBJ  CONST_45  C5   C4   C9   C10   180.00   0.0  0
 QBJ  CONST_46  C5   C4   S    C3    180.00   0.0  0
 QBJ  CONST_47  H6   C26  C21  S1    180.00   0.0  0
 QBJ  CONST_48  H7   C19  C20  S1      0.00   0.0  0
 QBJ  CONST_49  H11  C28  C27  C26     0.00   0.0  0
 QBJ  CONST_50  H20  C2   C    C12   180.00   0.0  0
 QBJ  CONST_51  H19  C11  C12  C     180.00   0.0  0
 QBJ  CONST_52  H21  C9   C10  C11     0.00   0.0  0
 QBJ  Var_01    C26  C21  C22  C23    10.15  30.0  2
 QBJ  Var_02    C16  C17  O5   C18  -179.07  30.0  2
 QBJ  Var_03    C    C12  C13  C14   -61.16  30.0  1
 QBJ  Var_04    C2   C    O    C1     -4.41  30.0  2
 QBJ  Var_05    O1   C5   C4   C9   -179.45  30.0  2
 QBJ  Var_06    C12  C13  C14  C15     1.46   0.0  2
 QBJ  Var_07    C21  C22  C23  C24  -136.70  30.0  3
 QBJ  Var_08    C14  C15  O4   C16    93.22  30.0  1
 QBJ  Var_09    C7   C6   C5   C4    -94.82  30.0  3
 QBJ  Var_10    H8   C18  O5   C17  -179.12  30.0  3
 QBJ  Var_11    H16  C1   O    C    -177.20  30.0  3
 QBJ  Var_12    C23  C24  C25  O8     -0.14  30.0  3
 QBJ  Var_13    C22  C23  C24  C25    60.46  30.0  3
 QBJ  Var_14    C13  C14  C15  O4    -76.84  30.0  1
 QBJ  Var_15    C8   C7   C6   C5     71.24  30.0  3
 QBJ  Var_16    O3   C8   C7   C6     63.30  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
 QBJ  plan-1  C22  0.020
 QBJ  plan-1  C21  0.020
 QBJ  plan-1  S1   0.020
 QBJ  plan-1  C26  0.020
 QBJ  plan-1  C27  0.020
 QBJ  plan-1  C20  0.020
 QBJ  plan-1  C19  0.020
 QBJ  plan-1  C17  0.020
 QBJ  plan-1  O5   0.020
 QBJ  plan-1  C28  0.020
 QBJ  plan-1  C16  0.020
 QBJ  plan-1  O4   0.020
 QBJ  plan-1  H6   0.020
 QBJ  plan-1  H7   0.020
 QBJ  plan-1  H11  0.020
 QBJ  plan-2  C13  0.020
 QBJ  plan-2  C12  0.020
 QBJ  plan-2  C    0.020
 QBJ  plan-2  O    0.020
 QBJ  plan-2  C11  0.020
 QBJ  plan-2  C10  0.020
 QBJ  plan-2  C3   0.020
 QBJ  plan-2  C2   0.020
 QBJ  plan-2  C9   0.020
 QBJ  plan-2  C4   0.020
 QBJ  plan-2  S    0.020
 QBJ  plan-2  C5   0.020
 QBJ  plan-2  H19  0.020
 QBJ  plan-2  H20  0.020
 QBJ  plan-2  H21  0.020
 QBJ  plan-3  C23  0.020
 QBJ  plan-3  C22  0.020
 QBJ  plan-3  O6   0.020
 QBJ  plan-3  C21  0.020
 QBJ  plan-4  C4   0.020
 QBJ  plan-4  C5   0.020
 QBJ  plan-4  O1   0.020
 QBJ  plan-4  C6   0.020
 QBJ  plan-5  O8   0.020
 QBJ  plan-5  C25  0.020
 QBJ  plan-5  O7   0.020
 QBJ  plan-5  C24  0.020
 QBJ  plan-6  C7   0.020
 QBJ  plan-6  C8   0.020
 QBJ  plan-6  O2   0.020
 QBJ  plan-6  O3   0.020
 QBJ  plan-7  C15  0.020
 QBJ  plan-7  C14  0.020
 QBJ  plan-7  C13  0.020
 QBJ  plan-7  C12  0.020
 QBJ  plan-7  H14  0.020
 QBJ  plan-7  H15  0.020

