# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:43:18 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)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
 QB1  QB1  '4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid'  ligand  67  41  .  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_QB1
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
 QB1  O7   O  O      0  -0.582  14.1837   9.8068  40.6616
 QB1  C23  C  C      0   0.435  14.3223   9.5437  41.8765
 QB1  O8   O  OC    -1  -0.609  15.2957   8.9853  42.4142
 QB1  C22  C  CH2    0  -0.585  13.1645   9.9458  42.8099
 QB1  C21  C  CH2    0  -0.564  12.0377  10.6679  42.0933
 QB1  C20  C  C      0   0.394  11.4095   9.8248  41.0121
 QB1  O6   O  O      0  -0.418  11.1969   8.6389  41.1812
 QB1  C19  C  CR5    0  -0.302  10.9680  10.4693  39.7643
 QB1  S1   S  S2     0   0.208  11.2551  12.1565  39.4283
 QB1  C24  C  CR15   0  -0.224  10.3182   9.8498  38.7412
 QB1  C25  C  CR56   0   0.245  10.0350  10.7197  37.6511
 QB1  C18  C  CR56   0  -0.224  10.5048  12.0181  37.8804
 QB1  C17  C  CR16   0  -0.370  10.3674  13.0221  36.9244
 QB1  C26  C  CR16   0  -0.463   9.3819  10.4249  36.4435
 QB1  C27  C  CR6    0   0.311   9.2415  11.4097  35.4923
 QB1  O9   O  O2     0  -0.468   8.6542  11.2390  34.2930
 QB1  C28  C  CH3    0  -0.441   8.1438   9.9586  33.9844
 QB1  C    C  CR6    0   0.315   9.7619  12.7150  35.7255
 QB1  O    O  O2     0  -0.489   9.6002  13.6095  34.7254
 QB1  C1   C  CH2    0  -0.201  10.6954  14.4485  34.3624
 QB1  C2   C  CH2    0  -0.471  11.5008  13.8630  33.2116
 QB1  C3   C  CH2    0  -0.209  12.0398  12.4701  33.4681
 QB1  O1   O  O2     0  -0.474  12.8416  12.4981  34.6364
 QB1  C4   C  CR6    0   0.344  12.9869  11.3747  35.3635
 QB1  C15  C  CR6    0   0.326  13.6105  11.5611  36.6342
 QB1  O5   O  O2     0  -0.458  13.9688  12.8242  36.9087
 QB1  C16  C  CH3    0  -0.441  14.6980  13.0688  38.0949
 QB1  C14  C  CR16   0  -0.422  13.8005  10.4981  37.4908
 QB1  C13  C  CR56   0  -0.234  13.3437   9.2397  37.0987
 QB1  C6   C  CR56   0   0.240  12.7366   9.0371  35.8544
 QB1  C5   C  CR16   0  -0.443  12.5800  10.1232  34.9749
 QB1  S    S  S2     0   0.220  13.3987   7.7840  38.0308
 QB1  C8   C  CR5    0  -0.297  12.5794   6.9105  36.7657
 QB1  C7   C  CR15   0  -0.245  12.3026   7.6946  35.6856
 QB1  C9   C  C      0   0.390  12.2379   5.5159  37.0201
 QB1  O2   O  O      0  -0.416  12.6192   4.9750  38.0440
 QB1  C10  C  CH2    0  -0.570  11.3641   4.7951  36.0238
 QB1  C11  C  CH2    0  -0.523   9.9037   4.7623  36.5081
 QB1  C12  C  C      0   0.426   9.3538   6.1877  36.6995
 QB1  O3   O  O      0  -0.601   9.0252   6.7993  35.6619
 QB1  O4   O  OC    -1  -0.596   9.3250   6.6223  37.8694
 QB1  H20  H  HCH2   0   0.232  12.7861   9.0512  43.3117
 QB1  H21  H  HCH2   0   0.239  13.5531  10.5839  43.6087
 QB1  H19  H  HCH2   0   0.239  12.3954  11.6209  41.7000
 QB1  H18  H  HCH2   0   0.265  11.2366  10.9163  42.7995
 QB1  H23  H  HCR5   0   0.279  10.0536   8.8001  38.7418
 QB1  H17  H  HCR6   0   0.278  10.7400  14.0194  37.1183
 QB1  H24  H  HCR6   0   0.278   9.0329   9.4144  36.2700
 QB1  H25  H  HCH3   0   0.257   7.7356  10.0233  32.9787
 QB1  H26  H  HCH3   0   0.227   8.9209   9.1902  34.0049
 QB1  H27  H  HCH3   0   0.226   7.3461   9.6612  34.6710
 QB1  H    H  HCH2   0   0.232  11.3434  14.6499  35.2170
 QB1  H1   H  HCH2   0   0.248  10.2641  15.4022  34.0564
 QB1  H3   H  HCH2   0   0.244  12.3174  14.5566  32.9924
 QB1  H2   H  HCH2   0   0.246  10.8858  13.8157  32.3097
 QB1  H5   H  HCH2   0   0.232  11.2086  11.7695  33.5769
 QB1  H4   H  HCH2   0   0.244  12.6320  12.1287  32.6124
 QB1  H14  H  HCH3   0   0.258  14.9053  14.1360  38.1142
 QB1  H15  H  HCH3   0   0.228  14.1279  12.8031  38.9878
 QB1  H16  H  HCH3   0   0.228  15.6450  12.5223  38.1056
 QB1  H13  H  HCR6   0   0.306  14.2447  10.6220  38.4682
 QB1  H6   H  HCR6   0   0.276  12.1224   9.9511  34.0098
 QB1  H7   H  HCR5   0   0.267  11.7879   7.3451  34.8021
 QB1  H9   H  HCH2   0   0.265  11.7364   3.7738  35.9210
 QB1  H8   H  HCH2   0   0.248  11.4119   5.2570  35.0383
 QB1  H11  H  HCH2   0   0.230   9.3192   4.2216  35.7603
 QB1  H10  H  HCH2   0   0.215   9.8533   4.1954  37.4395

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
 QB1  C3   C2   single    1.515  0.020  1.515
 QB1  C3   O1   single    1.417  0.020  1.417
 QB1  C2   C1   single    1.522  0.020  1.522
 QB1  O1   C4   single    1.346  0.020  1.346
 QB1  C28  O9   single    1.413  0.020  1.413
 QB1  O9   C27  single    1.346  0.020  1.346
 QB1  C5   C4   aromatic  1.372  0.020  1.372
 QB1  C5   C6   aromatic  1.406  0.020  1.406
 QB1  C1   O    single    1.427  0.020  1.427
 QB1  C4   C15  aromatic  1.428  0.020  1.428
 QB1  O    C    single    1.351  0.020  1.351
 QB1  C6   C7   aromatic  1.421  0.020  1.421
 QB1  C6   C13  aromatic  1.399  0.020  1.399
 QB1  C7   C8   aromatic  1.363  0.020  1.363
 QB1  C27  C    aromatic  1.424  0.020  1.424
 QB1  C27  C26  aromatic  1.376  0.020  1.376
 QB1  O3   C12  deloc     1.249  0.020  1.249
 QB1  C10  C11  single    1.539  0.020  1.539
 QB1  C10  C9   single    1.509  0.020  1.509
 QB1  C    C17  aromatic  1.378  0.020  1.378
 QB1  C15  O5   single    1.341  0.020  1.341
 QB1  C15  C14  aromatic  1.378  0.020  1.378
 QB1  O5   C16  single    1.414  0.020  1.414
 QB1  C11  C12  single    1.540  0.020  1.540
 QB1  C12  O4   deloc     1.248  0.020  1.248
 QB1  C8   C9   single    1.458  0.020  1.458
 QB1  C8   S    aromatic  1.742  0.020  1.742
 QB1  C26  C25  aromatic  1.404  0.020  1.404
 QB1  C13  C14  aromatic  1.395  0.020  1.395
 QB1  C13  S    aromatic  1.729  0.020  1.729
 QB1  C9   O2   double    1.219  0.020  1.219
 QB1  C17  C18  aromatic  1.393  0.020  1.393
 QB1  C25  C18  aromatic  1.400  0.020  1.400
 QB1  C25  C24  aromatic  1.423  0.020  1.423
 QB1  C18  S1   aromatic  1.726  0.020  1.726
 QB1  C24  C19  aromatic  1.361  0.020  1.361
 QB1  S1   C19  aromatic  1.744  0.020  1.744
 QB1  C19  C20  single    1.472  0.020  1.472
 QB1  O7   C23  deloc     1.251  0.020  1.251
 QB1  C20  O6   double    1.217  0.020  1.217
 QB1  C20  C21  single    1.508  0.020  1.508
 QB1  C23  O8   deloc     1.244  0.020  1.244
 QB1  C23  C22  single    1.541  0.020  1.541
 QB1  C21  C22  single    1.518  0.020  1.518
 QB1  C22  H20  single    0.970  0.020  1.090
 QB1  C22  H21  single    0.970  0.020  1.090
 QB1  C21  H19  single    0.970  0.020  1.090
 QB1  C21  H18  single    0.970  0.020  1.090
 QB1  C24  H23  single    0.930  0.020  1.080
 QB1  C17  H17  single    0.930  0.020  1.080
 QB1  C26  H24  single    0.930  0.020  1.080
 QB1  C28  H25  single    0.970  0.020  1.090
 QB1  C28  H26  single    0.970  0.020  1.090
 QB1  C28  H27  single    0.970  0.020  1.090
 QB1  C1   H    single    0.970  0.020  1.090
 QB1  C1   H1   single    0.970  0.020  1.090
 QB1  C2   H3   single    0.970  0.020  1.090
 QB1  C2   H2   single    0.970  0.020  1.090
 QB1  C3   H5   single    0.970  0.020  1.090
 QB1  C3   H4   single    0.970  0.020  1.090
 QB1  C16  H14  single    0.970  0.020  1.090
 QB1  C16  H15  single    0.970  0.020  1.090
 QB1  C16  H16  single    0.970  0.020  1.090
 QB1  C14  H13  single    0.930  0.020  1.080
 QB1  C5   H6   single    0.930  0.020  1.080
 QB1  C7   H7   single    0.930  0.020  1.080
 QB1  C10  H9   single    0.970  0.020  1.090
 QB1  C10  H8   single    0.970  0.020  1.090
 QB1  C11  H11  single    0.970  0.020  1.090
 QB1  C11  H10  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
 QB1  C22  C23  O8   116.31  3.000
 QB1  C22  C23  O7   116.76  3.000
 QB1  O8   C23  O7   126.93  3.000
 QB1  H21  C22  H20  105.38  3.000
 QB1  H21  C22  C21  109.33  3.000
 QB1  H20  C22  C21  110.43  3.000
 QB1  H21  C22  C23  109.13  3.000
 QB1  H20  C22  C23  108.94  3.000
 QB1  C21  C22  C23  113.32  3.000
 QB1  H18  C21  H19  105.89  3.000
 QB1  H18  C21  C20  106.50  3.000
 QB1  H19  C21  C20  111.50  3.000
 QB1  H18  C21  C22  110.24  3.000
 QB1  H19  C21  C22  110.02  3.000
 QB1  C20  C21  C22  112.44  3.000
 QB1  C19  C20  O6   119.48  3.000
 QB1  O6   C20  C21  121.21  3.000
 QB1  C19  C20  C21  119.20  3.000
 QB1  C24  C19  S1   111.96  3.000
 QB1  S1   C19  C20  122.51  3.000
 QB1  C24  C19  C20  125.52  3.000
 QB1  C18  S1   C19   91.36  3.000
 QB1  H23  C24  C25  122.99  3.000
 QB1  H23  C24  C19  123.89  3.000
 QB1  C25  C24  C19  113.11  3.000
 QB1  C26  C25  C18  119.46  3.000
 QB1  C18  C25  C24  112.01  3.000
 QB1  C26  C25  C24  128.53  3.000
 QB1  C17  C18  C25  121.53  3.000
 QB1  C25  C18  S1   111.55  3.000
 QB1  C17  C18  S1   126.91  3.000
 QB1  H17  C17  C    120.84  3.000
 QB1  H17  C17  C18  120.48  3.000
 QB1  C    C17  C18  118.67  3.000
 QB1  H24  C26  C27  121.60  3.000
 QB1  H24  C26  C25  118.92  3.000
 QB1  C27  C26  C25  119.44  3.000
 QB1  C    C27  O9   114.92  3.000
 QB1  C    C27  C26  120.35  3.000
 QB1  O9   C27  C26  124.71  3.000
 QB1  C28  O9   C27  117.85  3.000
 QB1  H27  C28  H26  108.40  3.000
 QB1  H27  C28  H25  108.85  3.000
 QB1  H26  C28  H25  109.03  3.000
 QB1  H27  C28  O9   111.89  3.000
 QB1  H26  C28  O9   112.10  3.000
 QB1  H25  C28  O9   106.48  3.000
 QB1  O    C    C27  116.21  3.000
 QB1  C27  C    C17  120.48  3.000
 QB1  O    C    C17  123.30  3.000
 QB1  C1   O    C    119.06  3.000
 QB1  H1   C1   H    107.05  3.000
 QB1  H1   C1   C2   109.49  3.000
 QB1  H    C1   C2   110.42  3.000
 QB1  H1   C1   O    106.39  3.000
 QB1  H    C1   O    111.41  3.000
 QB1  C2   C1   O    111.87  3.000
 QB1  H2   C2   H3   106.40  3.000
 QB1  H2   C2   C3   107.46  3.000
 QB1  H3   C2   C3   110.57  3.000
 QB1  H2   C2   C1   110.05  3.000
 QB1  H3   C2   C1   107.63  3.000
 QB1  C3   C2   C1   114.45  3.000
 QB1  H4   C3   H5   106.81  3.000
 QB1  H4   C3   O1   110.14  3.000
 QB1  H5   C3   O1   111.16  3.000
 QB1  H4   C3   C2   110.28  3.000
 QB1  H5   C3   C2   109.62  3.000
 QB1  O1   C3   C2   108.82  3.000
 QB1  C4   O1   C3   119.34  3.000
 QB1  C5   C4   C15  120.04  3.000
 QB1  C15  C4   O1   114.77  3.000
 QB1  C5   C4   O1   125.19  3.000
 QB1  C14  C15  O5   124.22  3.000
 QB1  C14  C15  C4   120.84  3.000
 QB1  O5   C15  C4   114.94  3.000
 QB1  C16  O5   C15  118.19  3.000
 QB1  H16  C16  H15  108.82  3.000
 QB1  H16  C16  H14  108.98  3.000
 QB1  H15  C16  H14  108.89  3.000
 QB1  H16  C16  O5   111.62  3.000
 QB1  H15  C16  O5   112.00  3.000
 QB1  H14  C16  O5   106.44  3.000
 QB1  H13  C14  C13  119.49  3.000
 QB1  H13  C14  C15  122.02  3.000
 QB1  C13  C14  C15  118.42  3.000
 QB1  S    C13  C6   111.79  3.000
 QB1  S    C13  C14  126.68  3.000
 QB1  C6   C13  C14  121.51  3.000
 QB1  C7   C6   C5   128.41  3.000
 QB1  C7   C6   C13  112.02  3.000
 QB1  C5   C6   C13  119.52  3.000
 QB1  H6   C5   C6   118.83  3.000
 QB1  H6   C5   C4   121.54  3.000
 QB1  C6   C5   C4   119.62  3.000
 QB1  C8   S    C13   90.90  3.000
 QB1  C9   C8   C7   129.85  3.000
 QB1  C9   C8   S    117.58  3.000
 QB1  C7   C8   S    112.49  3.000
 QB1  H7   C7   C8   123.96  3.000
 QB1  H7   C7   C6   123.24  3.000
 QB1  C8   C7   C6   112.78  3.000
 QB1  C10  C9   O2   121.59  3.000
 QB1  O2   C9   C8   119.84  3.000
 QB1  C10  C9   C8   118.52  3.000
 QB1  H8   C10  H9   107.25  3.000
 QB1  H8   C10  C11  109.60  3.000
 QB1  H9   C10  C11  109.46  3.000
 QB1  H8   C10  C9   111.68  3.000
 QB1  H9   C10  C9   108.16  3.000
 QB1  C11  C10  C9   110.61  3.000
 QB1  H10  C11  H11  107.61  3.000
 QB1  H10  C11  C12  110.99  3.000
 QB1  H11  C11  C12  110.62  3.000
 QB1  H10  C11  C10  108.87  3.000
 QB1  H11  C11  C10  107.63  3.000
 QB1  C12  C11  C10  110.99  3.000
 QB1  O4   C12  O3   127.03  3.000
 QB1  O4   C12  C11  116.55  3.000
 QB1  O3   C12  C11  116.37  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
 QB1  CONST_01  C26  C25  C24  C19   180.00   0.0  0
 QB1  CONST_02  C18  C25  C24  C19     0.00   0.0  0
 QB1  CONST_03  C17  C18  S1   C19   180.00   0.0  0
 QB1  CONST_04  C25  C18  S1   C19     0.00   0.0  0
 QB1  CONST_05  C    C17  C18  S1    180.00   0.0  0
 QB1  CONST_06  C26  C25  C18  S1    180.00   0.0  0
 QB1  CONST_07  C24  C25  C18  S1      0.00   0.0  0
 QB1  CONST_08  C25  C24  C19  S1      0.00   0.0  0
 QB1  CONST_09  C27  C26  C25  C24   180.00   0.0  0
 QB1  CONST_10  C17  C18  C25  C24   180.00   0.0  0
 QB1  CONST_11  C18  S1   C19  C24     0.00   0.0  0
 QB1  CONST_12  C    C27  C26  C25     0.00   0.0  0
 QB1  CONST_13  C    C17  C18  C25     0.00   0.0  0
 QB1  CONST_14  C27  C    C17  C18     0.00   0.0  0
 QB1  CONST_15  C27  C26  C25  C18     0.00   0.0  0
 QB1  CONST_16  C26  C27  C    C17     0.00   0.0  0
 QB1  CONST_17  C26  C25  C18  C17     0.00   0.0  0
 QB1  CONST_18  C7   C6   C5   C4    180.00   0.0  0
 QB1  CONST_19  C13  C6   C5   C4      0.00   0.0  0
 QB1  CONST_20  C13  C14  C15  C4      0.00   0.0  0
 QB1  CONST_21  C6   C5   C4   C15     0.00   0.0  0
 QB1  CONST_22  C6   C13  C14  C15     0.00   0.0  0
 QB1  CONST_23  S    C13  C14  C15   180.00   0.0  0
 QB1  CONST_24  C5   C4   C15  C14     0.00   0.0  0
 QB1  CONST_25  C5   C6   C13  C14     0.00   0.0  0
 QB1  CONST_26  C7   C6   C13  C14   180.00   0.0  0
 QB1  CONST_27  C8   S    C13  C14   180.00   0.0  0
 QB1  CONST_28  C8   C7   C6   C13     0.00   0.0  0
 QB1  CONST_29  C7   C8   S    C13     0.00   0.0  0
 QB1  CONST_30  S    C8   C7   C6      0.00   0.0  0
 QB1  CONST_31  C8   S    C13  C6      0.00   0.0  0
 QB1  CONST_32  C8   C7   C6   C5    180.00   0.0  0
 QB1  CONST_33  S    C13  C6   C5    180.00   0.0  0
 QB1  CONST_34  C7   C6   C13  S       0.00   0.0  0
 QB1  CONST_35  C25  C24  C19  C20   180.00   0.0  0
 QB1  CONST_36  C18  S1   C19  C20   180.00   0.0  0
 QB1  CONST_37  O9   C27  C26  C25   180.00   0.0  0
 QB1  CONST_38  O    C    C17  C18   180.00   0.0  0
 QB1  CONST_39  O9   C27  C    C17   180.00   0.0  0
 QB1  CONST_40  O    C    C27  C26   180.00   0.0  0
 QB1  CONST_41  C6   C5   C4   O1    180.00   0.0  0
 QB1  CONST_42  C14  C15  C4   O1    180.00   0.0  0
 QB1  CONST_43  C5   C4   C15  O5    180.00   0.0  0
 QB1  CONST_44  C13  C14  C15  O5    180.00   0.0  0
 QB1  CONST_45  C9   C8   S    C13   180.00   0.0  0
 QB1  CONST_46  C9   C8   C7   C6    180.00   0.0  0
 QB1  CONST_47  H17  C17  C18  S1      0.00   0.0  0
 QB1  CONST_48  H23  C24  C19  S1    180.00   0.0  0
 QB1  CONST_49  H24  C26  C25  C24     0.00   0.0  0
 QB1  CONST_50  H13  C14  C15  C4    180.00   0.0  0
 QB1  CONST_51  H6   C5   C4   C15   180.00   0.0  0
 QB1  CONST_52  H7   C7   C6   C13   180.00   0.0  0
 QB1  Var_01    C24  C19  C20  C21  -175.96  30.0  1
 QB1  Var_02    C    C27  O9   C28   178.57  30.0  2
 QB1  Var_03    C5   C4   O1   C3     10.08  30.0  2
 QB1  Var_04    C14  C15  O5   C16     6.12  30.0  1
 QB1  Var_05    C10  C9   C8   S     171.66  30.0  2
 QB1  Var_06    C19  C20  C21  C22  -143.04  30.0  2
 QB1  Var_07    C2   C1   O    C      94.29  30.0  2
 QB1  Var_08    C11  C10  C9   C8    -99.06  30.0  1
 QB1  Var_09    H25  C28  O9   C27  -178.84  30.0  3
 QB1  Var_10    H5   C3   O1   C4     32.76  30.0  1
 QB1  Var_11    H14  C16  O5   C15   178.66  30.0  3
 QB1  Var_12    C21  C22  C23  O7     -2.48  30.0  3
 QB1  Var_13    C20  C21  C22  C23    60.47  30.0  1
 QB1  Var_14    C3   C2   C1   O     -56.62  30.0  2
 QB1  Var_15    O1   C3   C2   C1    -57.34  30.0  2
 QB1  Var_16    C12  C11  C10  C9     59.49  30.0  3
 QB1  Var_17    O3   C12  C11  C10    77.48  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
 QB1  plan-1  C20  0.020
 QB1  plan-1  C19  0.020
 QB1  plan-1  S1   0.020
 QB1  plan-1  C24  0.020
 QB1  plan-1  C25  0.020
 QB1  plan-1  C18  0.020
 QB1  plan-1  C17  0.020
 QB1  plan-1  C26  0.020
 QB1  plan-1  C27  0.020
 QB1  plan-1  O9   0.020
 QB1  plan-1  C    0.020
 QB1  plan-1  O    0.020
 QB1  plan-1  H23  0.020
 QB1  plan-1  H17  0.020
 QB1  plan-1  H24  0.020
 QB1  plan-2  O1   0.020
 QB1  plan-2  C4   0.020
 QB1  plan-2  C15  0.020
 QB1  plan-2  O5   0.020
 QB1  plan-2  C14  0.020
 QB1  plan-2  C13  0.020
 QB1  plan-2  C6   0.020
 QB1  plan-2  C5   0.020
 QB1  plan-2  S    0.020
 QB1  plan-2  C8   0.020
 QB1  plan-2  C7   0.020
 QB1  plan-2  C9   0.020
 QB1  plan-2  H13  0.020
 QB1  plan-2  H6   0.020
 QB1  plan-2  H7   0.020
 QB1  plan-3  C21  0.020
 QB1  plan-3  C20  0.020
 QB1  plan-3  O6   0.020
 QB1  plan-3  C19  0.020
 QB1  plan-4  C8   0.020
 QB1  plan-4  C9   0.020
 QB1  plan-4  O2   0.020
 QB1  plan-4  C10  0.020
 QB1  plan-5  O7   0.020
 QB1  plan-5  C23  0.020
 QB1  plan-5  O8   0.020
 QB1  plan-5  C22  0.020
 QB1  plan-6  C11  0.020
 QB1  plan-6  C12  0.020
 QB1  plan-6  O3   0.020
 QB1  plan-6  O4   0.020

