# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 14:52:05 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(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
 QBG  QBG  '4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid'  ligand  66  41  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QBG
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
 QBG  O7   O  OH1   0  -0.595   9.7320   2.4483  38.1006
 QBG  C26  C  C     0   0.551   9.6688   3.6565  37.5519
 QBG  O8   O  O     0  -0.447   8.9811   4.5448  37.9901
 QBG  C25  C  CH2   0  -0.582  10.5039   3.7570  36.3054
 QBG  C24  C  CH2   0  -0.587  10.8862   5.1840  35.9692
 QBG  C23  C  C     0   0.407  11.7552   5.8123  37.0301
 QBG  O6   O  O     0  -0.410  12.0936   5.2021  38.0271
 QBG  C21  C  CR5   0  -0.273  12.2014   7.1842  36.8195
 QBG  C22  C  CR15  0  -0.253  11.9323   8.0269  35.7827
 QBG  C16  C  CR56  0   0.243  12.5489   9.2972  35.9381
 QBG  C15  C  CR16  0  -0.426  12.4702  10.4168  35.0902
 QBG  S1   S  S2    0   0.251  13.2152   7.9064  38.0304
 QBG  C17  C  CR56  0  -0.228  13.2847   9.3758  37.1262
 QBG  C18  C  CR16  0  -0.415  13.9615  10.5433  37.4829
 QBG  C19  C  CR6   0   0.320  13.8639  11.6392  36.6532
 QBG  O5   O  O2    0  -0.453  14.4372  12.8258  36.8958
 QBG  C20  C  CH3   0  -0.443  15.1683  12.9849  38.0934
 QBG  C14  C  CR6   0   0.335  13.0938  11.5829  35.4500
 QBG  O4   O  O2    0  -0.483  13.0552  12.7504  34.7809
 QBG  C13  C  CH2   0  -0.253  12.1908  12.9824  33.6798
 QBG  C12  C  CH2   0  -0.190  11.2951  14.1763  33.9369
 QBG  O3   O  O2    0  -0.491  10.0993  13.9381  34.6861
 QBG  C1   C  CR6   0   0.103  10.0699  12.9280  35.5852
 QBG  C2   C  CR6   0   0.532  10.6840  13.0152  36.8077
 QBG  F    F  F     0  -0.292  11.3656  14.1190  37.1190
 QBG  C3   C  CR56  0  -0.012  10.6543  11.9610  37.7232
 QBG  C7   C  CR15  0  -0.219  11.3119  11.8301  38.9752
 QBG  C6   C  CR5   0  -0.280  11.0985  10.6124  39.5412
 QBG  C8   C  C     0   0.417  11.6700  10.0566  40.7637
 QBG  C9   C  CH2   0  -0.587  12.6406  10.9138  41.5387
 QBG  C10  C  CH2   0  -0.583  13.4606  10.1075  42.5244
 QBG  C11  C  C     0   0.560  14.3360   9.0950  41.8367
 QBG  O2   O  O     0  -0.434  14.6341   9.1240  40.6682
 QBG  O1   O  OH1   0  -0.594  14.7803   8.1673  42.6765
 QBG  O    O  O     0  -0.405  11.3610   8.9395  41.1286
 QBG  S    S  S2    0   0.277  10.0700   9.5895  38.5827
 QBG  C4   C  CR56  0  -0.205   9.9360  10.8085  37.3690
 QBG  C5   C  CR16  0  -0.439   9.2628  10.6938  36.1557
 QBG  C    C  CR6   0   0.331   9.3492  11.7461  35.2602
 QBG  O9   O  O2    0  -0.453   8.8003  11.7506  34.0419
 QBG  C27  C  CH3   0  -0.444   8.1023  10.5954  33.6129
 QBG  H1   H  HOH1  0   0.478   9.1489   2.4067  38.8732
 QBG  H2   H  HCH2  0   0.304   9.9098   3.3433  35.4845
 QBG  H3   H  HCH2  0   0.278  11.3844   3.1198  36.3893
 QBG  H4   H  HCH2  0   0.294  11.4298   5.1996  35.0209
 QBG  H5   H  HCH2  0   0.281   9.9999   5.8025  35.8109
 QBG  H6   H  HCR5  0   0.270  11.3136   7.7623  34.9356
 QBG  H7   H  HCR6  0   0.274  11.8912  10.3367  34.1807
 QBG  H8   H  HCR6  0   0.287  14.5232  10.5772  38.4054
 QBG  H9   H  HCH3  0   0.267  15.5356  14.0077  38.0985
 QBG  H10  H  HCH3  0   0.223  14.5404  12.8332  38.9763
 QBG  H11  H  HCH3  0   0.234  16.0201  12.3022  38.1471
 QBG  H12  H  HCH2  0   0.270  12.8192  13.2299  32.8209
 QBG  H13  H  HCH2  0   0.249  11.6074  12.1066  33.3922
 QBG  H14  H  HCH2  0   0.238  11.8781  14.9700  34.4125
 QBG  H15  H  HCH2  0   0.253  10.9576  14.5511  32.9698
 QBG  H16  H  HCR5  0   0.281  11.9263  12.5993  39.4209
 QBG  H17  H  HCH2  0   0.268  13.2894  11.4635  40.8558
 QBG  H18  H  HCH2  0   0.304  12.0608  11.6712  42.0755
 QBG  H19  H  HCH2  0   0.281  12.8283   9.6118  43.2613
 QBG  H20  H  HCH2  0   0.306  14.1134  10.7798  43.0890
 QBG  H21  H  HOH1  0   0.479  15.3633   7.5508  42.2087
 QBG  H22  H  HCR6  0   0.295   8.7249   9.7878  35.9146
 QBG  H23  H  HCH3  0   0.269   7.7586  10.8021  32.6032
 QBG  H24  H  HCH3  0   0.231   8.7507   9.7157  33.5938
 QBG  H25  H  HCH3  0   0.238   7.2374  10.3847  34.2458

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
 QBG  C13  O4   single    1.419  0.020  1.419
 QBG  C13  C12  single    1.515  0.020  1.515
 QBG  C27  O9   single    1.416  0.020  1.416
 QBG  O4   C14  single    1.346  0.020  1.346
 QBG  O9   C    single    1.336  0.020  1.336
 QBG  C15  C14  aromatic  1.370  0.020  1.370
 QBG  C15  C16  aromatic  1.407  0.020  1.407
 QBG  C14  C19  aromatic  1.430  0.020  1.430
 QBG  C12  O3   single    1.431  0.020  1.431
 QBG  O3   C1   single    1.353  0.020  1.353
 QBG  C22  C16  aromatic  1.421  0.020  1.421
 QBG  C22  C21  aromatic  1.363  0.020  1.363
 QBG  C16  C17  aromatic  1.400  0.020  1.400
 QBG  C    C1   aromatic  1.422  0.020  1.422
 QBG  C    C5   aromatic  1.384  0.020  1.384
 QBG  C24  C25  single    1.515  0.020  1.515
 QBG  C24  C23  single    1.508  0.020  1.508
 QBG  O8   C26  double    1.206  0.020  1.206
 QBG  C19  O5   single    1.340  0.020  1.340
 QBG  C19  C18  aromatic  1.378  0.020  1.378
 QBG  C1   C2   aromatic  1.371  0.020  1.371
 QBG  O5   C20  single    1.412  0.020  1.412
 QBG  C25  C26  single    1.504  0.020  1.504
 QBG  C5   C4   aromatic  1.392  0.020  1.392
 QBG  C21  C23  single    1.458  0.020  1.458
 QBG  C21  S1   aromatic  1.736  0.020  1.736
 QBG  C17  C18  aromatic  1.396  0.020  1.396
 QBG  C17  S1   aromatic  1.727  0.020  1.727
 QBG  C26  O7   single    1.328  0.020  1.328
 QBG  C23  O6   double    1.217  0.020  1.217
 QBG  C2   F    single    1.334  0.020  1.334
 QBG  C2   C3   aromatic  1.397  0.020  1.397
 QBG  C4   C3   aromatic  1.404  0.020  1.404
 QBG  C4   S    aromatic  1.725  0.020  1.725
 QBG  C3   C7   aromatic  1.420  0.020  1.420
 QBG  S    C6   aromatic  1.739  0.020  1.739
 QBG  C7   C6   aromatic  1.360  0.020  1.360
 QBG  C6   C8   single    1.459  0.020  1.459
 QBG  O2   C11  double    1.206  0.020  1.206
 QBG  C8   O    double    1.215  0.020  1.215
 QBG  C8   C9   single    1.509  0.020  1.509
 QBG  O1   C11  single    1.328  0.020  1.328
 QBG  C11  C10  single    1.505  0.020  1.505
 QBG  C9   C10  single    1.515  0.020  1.515
 QBG  O7   H1   single    0.850  0.020  0.980
 QBG  C25  H2   single    0.970  0.020  1.090
 QBG  C25  H3   single    0.970  0.020  1.090
 QBG  C24  H4   single    0.970  0.020  1.090
 QBG  C24  H5   single    0.970  0.020  1.090
 QBG  C22  H6   single    0.930  0.020  1.080
 QBG  C15  H7   single    0.930  0.020  1.080
 QBG  C18  H8   single    0.930  0.020  1.080
 QBG  C20  H9   single    0.970  0.020  1.090
 QBG  C20  H10  single    0.970  0.020  1.090
 QBG  C20  H11  single    0.970  0.020  1.090
 QBG  C13  H12  single    0.970  0.020  1.090
 QBG  C13  H13  single    0.970  0.020  1.090
 QBG  C12  H14  single    0.970  0.020  1.090
 QBG  C12  H15  single    0.970  0.020  1.090
 QBG  C7   H16  single    0.930  0.020  1.080
 QBG  C9   H17  single    0.970  0.020  1.090
 QBG  C9   H18  single    0.970  0.020  1.090
 QBG  C10  H19  single    0.970  0.020  1.090
 QBG  C10  H20  single    0.970  0.020  1.090
 QBG  O1   H21  single    0.850  0.020  0.980
 QBG  C5   H22  single    0.930  0.020  1.080
 QBG  C27  H23  single    0.970  0.020  1.090
 QBG  C27  H24  single    0.970  0.020  1.090
 QBG  C27  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
 QBG  H1   O7   C26  109.86  3.000
 QBG  C25  C26  O8   124.66  3.000
 QBG  C25  C26  O7   112.14  3.000
 QBG  O8   C26  O7   123.16  3.000
 QBG  H3   C25  H2   105.97  3.000
 QBG  H3   C25  C24  111.33  3.000
 QBG  H2   C25  C24  109.06  3.000
 QBG  H3   C25  C26  110.22  3.000
 QBG  H2   C25  C26  107.16  3.000
 QBG  C24  C25  C26  112.77  3.000
 QBG  H5   C24  H4   105.64  3.000
 QBG  H5   C24  C23  109.49  3.000
 QBG  H4   C24  C23  108.52  3.000
 QBG  H5   C24  C25  111.14  3.000
 QBG  H4   C24  C25  109.36  3.000
 QBG  C23  C24  C25  112.44  3.000
 QBG  C21  C23  O6   120.33  3.000
 QBG  O6   C23  C24  121.84  3.000
 QBG  C21  C23  C24  117.82  3.000
 QBG  S1   C21  C22  112.87  3.000
 QBG  S1   C21  C23  117.99  3.000
 QBG  C22  C21  C23  129.14  3.000
 QBG  H6   C22  C16  123.54  3.000
 QBG  H6   C22  C21  123.88  3.000
 QBG  C16  C22  C21  112.58  3.000
 QBG  C17  C16  C15  119.76  3.000
 QBG  C17  C16  C22  111.79  3.000
 QBG  C15  C16  C22  128.43  3.000
 QBG  H7   C15  C14  121.84  3.000
 QBG  H7   C15  C16  118.56  3.000
 QBG  C14  C15  C16  119.58  3.000
 QBG  C17  S1   C21   90.70  3.000
 QBG  C18  C17  S1   126.69  3.000
 QBG  S1   C17  C16  112.05  3.000
 QBG  C18  C17  C16  121.25  3.000
 QBG  H8   C18  C19  121.73  3.000
 QBG  H8   C18  C17  119.76  3.000
 QBG  C19  C18  C17  118.49  3.000
 QBG  C14  C19  O5   114.69  3.000
 QBG  O5   C19  C18  124.40  3.000
 QBG  C14  C19  C18  120.90  3.000
 QBG  C20  O5   C19  118.35  3.000
 QBG  H11  C20  H10  108.73  3.000
 QBG  H11  C20  H9   108.92  3.000
 QBG  H10  C20  H9   108.70  3.000
 QBG  H11  C20  O5   112.02  3.000
 QBG  H10  C20  O5   111.82  3.000
 QBG  H9   C20  O5   106.56  3.000
 QBG  O4   C14  C19  113.56  3.000
 QBG  C19  C14  C15  119.97  3.000
 QBG  O4   C14  C15  126.47  3.000
 QBG  C13  O4   C14  123.02  3.000
 QBG  H13  C13  H12  106.39  3.000
 QBG  H13  C13  C12  111.18  3.000
 QBG  H12  C13  C12  107.15  3.000
 QBG  H13  C13  O4   113.52  3.000
 QBG  H12  C13  O4   107.26  3.000
 QBG  C12  C13  O4   110.95  3.000
 QBG  H15  C12  H14  107.53  3.000
 QBG  H15  C12  O3   105.24  3.000
 QBG  H14  C12  O3   109.79  3.000
 QBG  H15  C12  C13  107.66  3.000
 QBG  H14  C12  C13  109.31  3.000
 QBG  O3   C12  C13  116.86  3.000
 QBG  C1   O3   C12  119.37  3.000
 QBG  C    C1   C2   118.93  3.000
 QBG  C2   C1   O3   122.39  3.000
 QBG  C    C1   O3   118.67  3.000
 QBG  C3   C2   F    118.84  3.000
 QBG  C3   C2   C1   121.81  3.000
 QBG  F    C2   C1   119.31  3.000
 QBG  C4   C3   C7   112.57  3.000
 QBG  C7   C3   C2   129.62  3.000
 QBG  C4   C3   C2   117.73  3.000
 QBG  H16  C7   C6   123.71  3.000
 QBG  H16  C7   C3   124.14  3.000
 QBG  C6   C7   C3   112.14  3.000
 QBG  S    C6   C8   118.00  3.000
 QBG  C8   C6   C7   128.92  3.000
 QBG  S    C6   C7   112.97  3.000
 QBG  O    C8   C9   122.11  3.000
 QBG  C9   C8   C6   117.76  3.000
 QBG  O    C8   C6   120.14  3.000
 QBG  H18  C9   H17  105.87  3.000
 QBG  H18  C9   C10  109.64  3.000
 QBG  H17  C9   C10  110.72  3.000
 QBG  H18  C9   C8   107.72  3.000
 QBG  H17  C9   C8   110.32  3.000
 QBG  C10  C9   C8   112.33  3.000
 QBG  H20  C10  H19  106.06  3.000
 QBG  H20  C10  C11  107.59  3.000
 QBG  H19  C10  C11  109.90  3.000
 QBG  H20  C10  C9   109.38  3.000
 QBG  H19  C10  C9   111.58  3.000
 QBG  C11  C10  C9   112.07  3.000
 QBG  O1   C11  O2   123.14  3.000
 QBG  O1   C11  C10  112.07  3.000
 QBG  O2   C11  C10  124.76  3.000
 QBG  H21  O1   C11  109.91  3.000
 QBG  C4   S    C6    91.04  3.000
 QBG  C5   C4   S    126.33  3.000
 QBG  S    C4   C3   111.27  3.000
 QBG  C5   C4   C3   122.35  3.000
 QBG  H22  C5   C    121.59  3.000
 QBG  H22  C5   C4   120.27  3.000
 QBG  C    C5   C4   118.10  3.000
 QBG  O9   C    C5   124.52  3.000
 QBG  C5   C    C1   121.03  3.000
 QBG  O9   C    C1   114.44  3.000
 QBG  C27  O9   C    118.42  3.000
 QBG  H25  C27  H24  108.95  3.000
 QBG  H25  C27  H23  108.95  3.000
 QBG  H24  C27  H23  108.94  3.000
 QBG  H25  C27  O9   111.84  3.000
 QBG  H24  C27  O9   111.68  3.000
 QBG  H23  C27  O9   106.39  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
 QBG  CONST_01  C15  C16  C22  C21   180.00   0.0  0
 QBG  CONST_02  C17  C16  C22  C21     0.00   0.0  0
 QBG  CONST_03  C16  C17  S1   C21     0.00   0.0  0
 QBG  CONST_04  C18  C17  S1   C21   180.00   0.0  0
 QBG  CONST_05  C14  C15  C16  C22   180.00   0.0  0
 QBG  CONST_06  C18  C17  C16  C22   180.00   0.0  0
 QBG  CONST_07  S1   C17  C16  C22     0.00   0.0  0
 QBG  CONST_08  C17  S1   C21  C22     0.00   0.0  0
 QBG  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 QBG  CONST_10  S1   C21  C22  C16     0.00   0.0  0
 QBG  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 QBG  CONST_12  C18  C19  C14  C15     0.00   0.0  0
 QBG  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 QBG  CONST_14  S1   C17  C16  C15   180.00   0.0  0
 QBG  CONST_15  C19  C18  C17  S1    180.00   0.0  0
 QBG  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 QBG  CONST_17  C14  C19  C18  C17     0.00   0.0  0
 QBG  CONST_18  C4   C5   C    C1      0.00   0.0  0
 QBG  CONST_19  C4   C3   C2   C1      0.00   0.0  0
 QBG  CONST_20  C7   C3   C2   C1    180.00   0.0  0
 QBG  CONST_21  C5   C    C1   C2      0.00   0.0  0
 QBG  CONST_22  C5   C4   C3   C2      0.00   0.0  0
 QBG  CONST_23  S    C4   C3   C2    180.00   0.0  0
 QBG  CONST_24  C6   C7   C3   C2    180.00   0.0  0
 QBG  CONST_25  C    C1   C2   C3      0.00   0.0  0
 QBG  CONST_26  C    C5   C4   C3      0.00   0.0  0
 QBG  CONST_27  C6   S    C4   C3      0.00   0.0  0
 QBG  CONST_28  S    C6   C7   C3      0.00   0.0  0
 QBG  CONST_29  C5   C4   C3   C7    180.00   0.0  0
 QBG  CONST_30  S    C4   C3   C7      0.00   0.0  0
 QBG  CONST_31  C4   S    C6   C7      0.00   0.0  0
 QBG  CONST_32  C5   C4   S    C6    180.00   0.0  0
 QBG  CONST_33  C4   C3   C7   C6      0.00   0.0  0
 QBG  CONST_34  C    C5   C4   S     180.00   0.0  0
 QBG  CONST_35  C16  C22  C21  C23   180.00   0.0  0
 QBG  CONST_36  C17  S1   C21  C23   180.00   0.0  0
 QBG  CONST_37  O4   C14  C15  C16   180.00   0.0  0
 QBG  CONST_38  O5   C19  C14  C15   180.00   0.0  0
 QBG  CONST_39  O5   C19  C18  C17   180.00   0.0  0
 QBG  CONST_40  O4   C14  C19  C18   180.00   0.0  0
 QBG  CONST_41  C5   C    C1   O3    180.00   0.0  0
 QBG  CONST_42  C3   C2   C1   O3    180.00   0.0  0
 QBG  CONST_43  O9   C    C1   C2    180.00   0.0  0
 QBG  CONST_44  C    C1   C2   F     180.00   0.0  0
 QBG  CONST_45  C4   C3   C2   F     180.00   0.0  0
 QBG  CONST_46  C7   C3   C2   F       0.00   0.0  0
 QBG  CONST_47  C8   C6   C7   C3    180.00   0.0  0
 QBG  CONST_48  C4   S    C6   C8    180.00   0.0  0
 QBG  CONST_49  O9   C    C5   C4    180.00   0.0  0
 QBG  CONST_50  H7   C15  C16  C22     0.00   0.0  0
 QBG  CONST_51  H8   C18  C17  C16   180.00   0.0  0
 QBG  CONST_52  H6   C22  C16  C15     0.00   0.0  0
 QBG  CONST_53  H22  C5   C    C1    180.00   0.0  0
 QBG  CONST_54  H16  C7   C3   C2      0.00   0.0  0
 QBG  CONST_55  H1   O7   C26  O8      0.00   0.0  0
 QBG  CONST_56  H21  O1   C11  C10   180.00   0.0  0
 QBG  Var_01    C22  C21  C23  C24     0.97  30.0  1
 QBG  Var_02    C14  C19  O5   C20   177.30  30.0  1
 QBG  Var_03    C    C1   O3   C12  -105.70  30.0  2
 QBG  Var_04    O    C8   C6   C7    179.75  30.0  2
 QBG  Var_05    C21  C23  C24  C25   179.52  30.0  3
 QBG  Var_06    C12  C13  O4   C14   122.56  30.0  1
 QBG  Var_07    C10  C9   C8   C6   -163.02  30.0  3
 QBG  Var_08    H9   C20  O5   C19  -179.44  30.0  3
 QBG  Var_09    H14  C12  O3   C1    -96.89  30.0  1
 QBG  Var_10    H23  C27  O9   C    -178.95  30.0  3
 QBG  Var_11    C24  C25  C26  O7   -157.73  30.0  2
 QBG  Var_12    C23  C24  C25  C26    63.30  30.0  1
 QBG  Var_13    O3   C12  C13  O4    -84.08  30.0  3
 QBG  Var_14    C11  C10  C9   C8     63.27  30.0  3
 QBG  Var_15    O2   C11  C10  C9     18.08  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
 QBG  plan-1  C23  0.020
 QBG  plan-1  C21  0.020
 QBG  plan-1  C22  0.020
 QBG  plan-1  C16  0.020
 QBG  plan-1  C15  0.020
 QBG  plan-1  S1   0.020
 QBG  plan-1  C17  0.020
 QBG  plan-1  C18  0.020
 QBG  plan-1  C19  0.020
 QBG  plan-1  O5   0.020
 QBG  plan-1  C14  0.020
 QBG  plan-1  O4   0.020
 QBG  plan-1  H6   0.020
 QBG  plan-1  H7   0.020
 QBG  plan-1  H8   0.020
 QBG  plan-2  O3   0.020
 QBG  plan-2  C1   0.020
 QBG  plan-2  C2   0.020
 QBG  plan-2  F    0.020
 QBG  plan-2  C3   0.020
 QBG  plan-2  C7   0.020
 QBG  plan-2  C6   0.020
 QBG  plan-2  C8   0.020
 QBG  plan-2  S    0.020
 QBG  plan-2  C4   0.020
 QBG  plan-2  C5   0.020
 QBG  plan-2  C    0.020
 QBG  plan-2  O9   0.020
 QBG  plan-2  H16  0.020
 QBG  plan-2  H22  0.020
 QBG  plan-3  C24  0.020
 QBG  plan-3  C23  0.020
 QBG  plan-3  O6   0.020
 QBG  plan-3  C21  0.020
 QBG  plan-4  C6   0.020
 QBG  plan-4  C8   0.020
 QBG  plan-4  C9   0.020
 QBG  plan-4  O    0.020
 QBG  plan-5  O7   0.020
 QBG  plan-5  C26  0.020
 QBG  plan-5  O8   0.020
 QBG  plan-5  C25  0.020
 QBG  plan-5  H1   0.020
 QBG  plan-6  C10  0.020
 QBG  plan-6  C11  0.020
 QBG  plan-6  O2   0.020
 QBG  plan-6  O1   0.020
 QBG  plan-6  H21  0.020

