# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 15:07:30 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(cc2cc1CCCc3cc4cc(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
 QAV  QAV  '4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)'  ligand  65  39  .  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_QAV
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
 QAV  O5   O  OC    -1  -0.586  45.4903   6.0372  -20.9704
 QAV  C23  C  C      0   0.431  44.6906   6.8351  -21.5083
 QAV  O4   O  O      0  -0.609  44.8563   7.4518  -22.5761
 QAV  C22  C  CH2    0  -0.587  43.3670   7.0931  -20.7636
 QAV  C21  C  CH2    0  -0.559  43.1815   6.2050  -19.5432
 QAV  C20  C  C      0   0.424  44.2815   6.3993  -18.5322
 QAV  O3   O  O      0  -0.428  44.6491   7.5106  -18.1928
 QAV  C19  C  CR5    0  -0.285  44.8835   5.2293  -17.8929
 QAV  C18  C  CR15   0  -0.250  44.6564   3.9027  -18.0841
 QAV  S1   S  S2     0   0.217  46.1681   5.5264  -16.7505
 QAV  C24  C  CR56   0  -0.214  46.4302   3.8284  -16.5556
 QAV  C17  C  CR56   0   0.230  45.5319   3.0766  -17.3253
 QAV  C16  C  CR16   0  -0.346  45.6536   1.6807  -17.3298
 QAV  C25  C  CR16   0  -0.424  47.4230   3.2224  -15.7896
 QAV  C26  C  CR6    0   0.362  47.5358   1.8432  -15.8429
 QAV  O6   O  O2     0  -0.463  48.4942   1.1604  -15.1914
 QAV  C27  C  CH3    0  -0.442  49.4315   1.8786  -14.4152
 QAV  C15  C  CR6    0   0.040  46.6533   1.0529  -16.6269
 QAV  C14  C  CH2    0  -0.490  46.8511  -0.4306  -16.7699
 QAV  C13  C  CH2    0  -0.441  47.9662  -0.8377  -17.7440
 QAV  C12  C  CH2    0  -0.484  47.8109  -0.2965  -19.1689
 QAV  C10  C  CR6    0   0.023  48.1302   1.1702  -19.3545
 QAV  C11  C  CR16   0  -0.356  49.1795   1.7543  -18.6861
 QAV  C    C  CR56   0   0.239  49.4279   3.1288  -18.7794
 QAV  C9   C  CR6    0   0.365  47.3437   1.9868  -20.2139
 QAV  O7   O  O2     0  -0.465  46.3422   1.3589  -20.8571
 QAV  C28  C  CH3    0  -0.441  45.4893   2.1128  -21.6932
 QAV  C8   C  CR16   0  -0.431  47.5795   3.3460  -20.3493
 QAV  C7   C  CR56   0  -0.221  48.6093   3.9112  -19.6038
 QAV  S    S  S2     0   0.208  49.0050   5.5919  -19.4820
 QAV  C2   C  CR5    0  -0.283  50.2374   5.2464  -18.2950
 QAV  C1   C  CR15   0  -0.251  50.3556   3.9161  -18.0433
 QAV  C3   C  C      0   0.421  50.8910   6.3905  -17.6614
 QAV  O    O  O      0  -0.428  50.5864   7.5161  -18.0164
 QAV  C4   C  CH2    0  -0.558  51.9614   6.1520  -16.6283
 QAV  C5   C  CH2    0  -0.587  51.7775   7.0329  -15.4017
 QAV  C6   C  C      0   0.427  50.4348   6.8053  -14.6805
 QAV  O1   O  OC    -1  -0.610  50.2718   7.4165  -13.6086
 QAV  O2   O  O      0  -0.588  49.6209   6.0371  -15.2381
 QAV  H2   H  HCH2   0   0.233  43.3233   8.1475  -20.4764
 QAV  H3   H  HCH2   0   0.238  42.5291   6.9444  -21.4502
 QAV  H4   H  HCH2   0   0.260  42.2400   6.4507  -19.0393
 QAV  H5   H  HCH2   0   0.244  43.1028   5.1620  -19.8466
 QAV  H6   H  HCR5   0   0.268  43.9127   3.5076  -18.7620
 QAV  H7   H  HCR6   0   0.248  44.9762   1.0894  -17.9354
 QAV  H8   H  HCR6   0   0.286  48.1089   3.8347  -15.2192
 QAV  H9   H  HCH3   0   0.260  50.1123   1.1430  -13.9940
 QAV  H10  H  HCH3   0   0.230  50.0054   2.5870  -15.0192
 QAV  H11  H  HCH3   0   0.229  48.9514   2.4237  -13.5982
 QAV  H12  H  HCH2   0   0.239  45.9127  -0.8662  -17.1227
 QAV  H13  H  HCH2   0   0.242  47.0554  -0.8908  -15.8007
 QAV  H14  H  HCH2   0   0.238  47.9594  -1.9288  -17.8027
 QAV  H15  H  HCH2   0   0.232  48.9410  -0.5777  -17.3293
 QAV  H16  H  HCH2   0   0.242  46.7942  -0.5017  -19.5061
 QAV  H17  H  HCH2   0   0.253  48.4583  -0.8813  -19.8303
 QAV  H18  H  HCR6   0   0.251  49.8033   1.1602  -18.0300
 QAV  H19  H  HCH3   0   0.259  44.7482   1.4193  -22.0831
 QAV  H20  H  HCH3   0   0.227  44.9757   2.9085  -21.1466
 QAV  H21  H  HCH3   0   0.229  46.0309   2.5587  -22.5316
 QAV  H22  H  HCR6   0   0.292  46.9537   3.9785  -20.9643
 QAV  H23  H  HCR5   0   0.268  51.0465   3.4953  -17.3261
 QAV  H24  H  HCH2   0   0.244  52.0031   5.1044  -16.3347
 QAV  H25  H  HCH2   0   0.260  52.9205   6.3749  -17.1089
 QAV  H26  H  HCH2   0   0.238  52.5993   6.8547  -14.7027
 QAV  H27  H  HCH2   0   0.232  51.8558   8.0885  -15.6771

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
 QAV  O4   C23  deloc     1.244  0.020  1.244
 QAV  C28  O7   single    1.412  0.020  1.412
 QAV  C23  O5   deloc     1.251  0.020  1.251
 QAV  C23  C22  single    1.540  0.020  1.540
 QAV  O7   C9   single    1.346  0.020  1.346
 QAV  C8   C9   aromatic  1.386  0.020  1.386
 QAV  C8   C7   aromatic  1.391  0.020  1.391
 QAV  C22  C21  single    1.521  0.020  1.521
 QAV  C9   C10  aromatic  1.423  0.020  1.423
 QAV  S    C7   aromatic  1.731  0.020  1.731
 QAV  S    C2   aromatic  1.746  0.020  1.746
 QAV  C7   C    aromatic  1.401  0.020  1.401
 QAV  C10  C12  single    1.512  0.020  1.512
 QAV  C10  C11  aromatic  1.374  0.020  1.374
 QAV  C12  C13  single    1.532  0.020  1.532
 QAV  C21  C20  single    1.507  0.020  1.507
 QAV  C    C11  aromatic  1.400  0.020  1.400
 QAV  C    C1   aromatic  1.422  0.020  1.422
 QAV  C2   C1   aromatic  1.359  0.020  1.359
 QAV  C2   C3   single    1.462  0.020  1.462
 QAV  O    C3   double    1.219  0.020  1.219
 QAV  C20  O3   double    1.219  0.020  1.219
 QAV  C20  C19  single    1.463  0.020  1.463
 QAV  C18  C19  aromatic  1.359  0.020  1.359
 QAV  C18  C17  aromatic  1.423  0.020  1.423
 QAV  C3   C4   single    1.507  0.020  1.507
 QAV  C19  S1   aromatic  1.745  0.020  1.745
 QAV  C13  C14  single    1.536  0.020  1.536
 QAV  C16  C17  aromatic  1.401  0.020  1.401
 QAV  C16  C15  aromatic  1.374  0.020  1.374
 QAV  C17  C24  aromatic  1.402  0.020  1.402
 QAV  C14  C15  single    1.503  0.020  1.503
 QAV  C4   C5   single    1.521  0.020  1.521
 QAV  C15  C26  aromatic  1.421  0.020  1.421
 QAV  S1   C24  aromatic  1.729  0.020  1.729
 QAV  C24  C25  aromatic  1.393  0.020  1.393
 QAV  C26  C25  aromatic  1.385  0.020  1.385
 QAV  C26  O6   single    1.345  0.020  1.345
 QAV  C5   C6   single    1.541  0.020  1.541
 QAV  O6   C27  single    1.413  0.020  1.413
 QAV  O2   C6   deloc     1.250  0.020  1.250
 QAV  C6   O1   deloc     1.245  0.020  1.245
 QAV  C22  H2   single    0.970  0.020  1.090
 QAV  C22  H3   single    0.970  0.020  1.090
 QAV  C21  H4   single    0.970  0.020  1.090
 QAV  C21  H5   single    0.970  0.020  1.090
 QAV  C18  H6   single    0.930  0.020  1.080
 QAV  C16  H7   single    0.930  0.020  1.080
 QAV  C25  H8   single    0.930  0.020  1.080
 QAV  C27  H9   single    0.970  0.020  1.090
 QAV  C27  H10  single    0.970  0.020  1.090
 QAV  C27  H11  single    0.970  0.020  1.090
 QAV  C14  H12  single    0.970  0.020  1.090
 QAV  C14  H13  single    0.970  0.020  1.090
 QAV  C13  H14  single    0.970  0.020  1.090
 QAV  C13  H15  single    0.970  0.020  1.090
 QAV  C12  H16  single    0.970  0.020  1.090
 QAV  C12  H17  single    0.970  0.020  1.090
 QAV  C11  H18  single    0.930  0.020  1.080
 QAV  C28  H19  single    0.970  0.020  1.090
 QAV  C28  H20  single    0.970  0.020  1.090
 QAV  C28  H21  single    0.970  0.020  1.090
 QAV  C8   H22  single    0.930  0.020  1.080
 QAV  C1   H23  single    0.930  0.020  1.080
 QAV  C4   H24  single    0.970  0.020  1.090
 QAV  C4   H25  single    0.970  0.020  1.090
 QAV  C5   H26  single    0.970  0.020  1.090
 QAV  C5   H27  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
 QAV  C22  C23  O4   116.51  3.000
 QAV  C22  C23  O5   116.62  3.000
 QAV  O4   C23  O5   126.87  3.000
 QAV  H3   C22  H2   105.38  3.000
 QAV  H3   C22  C21  109.33  3.000
 QAV  H2   C22  C21  110.33  3.000
 QAV  H3   C22  C23  109.40  3.000
 QAV  H2   C22  C23  108.83  3.000
 QAV  C21  C22  C23  113.26  3.000
 QAV  H5   C21  H4   106.31  3.000
 QAV  H5   C21  C20  111.30  3.000
 QAV  H4   C21  C20  106.84  3.000
 QAV  H5   C21  C22  110.15  3.000
 QAV  H4   C21  C22  110.05  3.000
 QAV  C20  C21  C22  111.97  3.000
 QAV  C19  C20  O3   118.92  3.000
 QAV  C19  C20  C21  119.38  3.000
 QAV  O3   C20  C21  121.64  3.000
 QAV  S1   C19  C18  112.41  3.000
 QAV  S1   C19  C20  116.93  3.000
 QAV  C18  C19  C20  130.56  3.000
 QAV  H6   C18  C17  123.06  3.000
 QAV  H6   C18  C19  124.03  3.000
 QAV  C17  C18  C19  112.88  3.000
 QAV  C24  S1   C19   91.04  3.000
 QAV  C25  C24  C17  121.70  3.000
 QAV  C25  C24  S1   126.68  3.000
 QAV  C17  C24  S1   111.57  3.000
 QAV  C16  C17  C24  118.71  3.000
 QAV  C24  C17  C18  112.07  3.000
 QAV  C16  C17  C18  129.06  3.000
 QAV  H7   C16  C15  119.42  3.000
 QAV  H7   C16  C17  119.40  3.000
 QAV  C15  C16  C17  121.12  3.000
 QAV  H8   C25  C26  122.16  3.000
 QAV  H8   C25  C24  119.71  3.000
 QAV  C26  C25  C24  118.05  3.000
 QAV  C15  C26  O6   115.31  3.000
 QAV  O6   C26  C25  123.02  3.000
 QAV  C15  C26  C25  121.65  3.000
 QAV  C27  O6   C26  118.73  3.000
 QAV  H11  C27  H10  108.67  3.000
 QAV  H11  C27  H9   108.83  3.000
 QAV  H10  C27  H9   108.88  3.000
 QAV  H11  C27  O6   111.88  3.000
 QAV  H10  C27  O6   111.96  3.000
 QAV  H9   C27  O6   106.52  3.000
 QAV  C14  C15  C26  121.31  3.000
 QAV  C26  C15  C16  118.70  3.000
 QAV  C14  C15  C16  119.86  3.000
 QAV  H13  C14  H12  106.20  3.000
 QAV  H13  C14  C13  108.38  3.000
 QAV  H12  C14  C13  108.24  3.000
 QAV  H13  C14  C15  110.86  3.000
 QAV  H12  C14  C15  108.12  3.000
 QAV  C13  C14  C15  114.68  3.000
 QAV  H15  C13  H14  105.31  3.000
 QAV  H15  C13  C12  111.10  3.000
 QAV  H14  C13  C12  107.59  3.000
 QAV  H15  C13  C14  110.15  3.000
 QAV  H14  C13  C14  107.12  3.000
 QAV  C12  C13  C14  115.01  3.000
 QAV  H17  C12  H16  105.30  3.000
 QAV  H17  C12  C10  108.61  3.000
 QAV  H16  C12  C10  109.96  3.000
 QAV  H17  C12  C13  108.26  3.000
 QAV  H16  C12  C13  108.39  3.000
 QAV  C10  C12  C13  115.80  3.000
 QAV  C9   C10  C11  118.16  3.000
 QAV  C11  C10  C12  120.90  3.000
 QAV  C9   C10  C12  120.93  3.000
 QAV  H18  C11  C    118.48  3.000
 QAV  H18  C11  C10  120.09  3.000
 QAV  C    C11  C10  121.35  3.000
 QAV  C1   C    C7   112.12  3.000
 QAV  C1   C    C11  128.67  3.000
 QAV  C7   C    C11  118.95  3.000
 QAV  C8   C9   O7   122.51  3.000
 QAV  C8   C9   C10  121.86  3.000
 QAV  O7   C9   C10  115.62  3.000
 QAV  C28  O7   C9   118.90  3.000
 QAV  H21  C28  H20  108.62  3.000
 QAV  H21  C28  H19  108.84  3.000
 QAV  H20  C28  H19  108.86  3.000
 QAV  H21  C28  O7   111.87  3.000
 QAV  H20  C28  O7   112.09  3.000
 QAV  H19  C28  O7   106.47  3.000
 QAV  H22  C8   C7   119.69  3.000
 QAV  H22  C8   C9   122.04  3.000
 QAV  C7   C8   C9   118.16  3.000
 QAV  S    C7   C8   126.97  3.000
 QAV  S    C7   C    111.56  3.000
 QAV  C8   C7   C    121.40  3.000
 QAV  C2   S    C7    90.98  3.000
 QAV  C3   C2   C1   130.30  3.000
 QAV  C3   C2   S    117.09  3.000
 QAV  C1   C2   S    112.40  3.000
 QAV  H23  C1   C2   124.02  3.000
 QAV  H23  C1   C    123.01  3.000
 QAV  C2   C1   C    112.91  3.000
 QAV  C4   C3   O    121.56  3.000
 QAV  C4   C3   C2   119.40  3.000
 QAV  O    C3   C2   118.99  3.000
 QAV  H25  C4   H24  106.29  3.000
 QAV  H25  C4   C5   109.98  3.000
 QAV  H24  C4   C5   110.14  3.000
 QAV  H25  C4   C3   106.79  3.000
 QAV  H24  C4   C3   111.37  3.000
 QAV  C5   C4   C3   112.05  3.000
 QAV  H27  C5   H26  105.34  3.000
 QAV  H27  C5   C6   108.83  3.000
 QAV  H26  C5   C6   109.36  3.000
 QAV  H27  C5   C4   110.31  3.000
 QAV  H26  C5   C4   109.28  3.000
 QAV  C6   C5   C4   113.40  3.000
 QAV  O2   C6   O1   126.91  3.000
 QAV  O1   C6   C5   116.40  3.000
 QAV  O2   C6   C5   116.69  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
 QAV  CONST_01  C16  C17  C18  C19   180.00   0.0  0
 QAV  CONST_02  C24  C17  C18  C19     0.00   0.0  0
 QAV  CONST_03  C17  C24  S1   C19     0.00   0.0  0
 QAV  CONST_04  C25  C24  S1   C19   180.00   0.0  0
 QAV  CONST_05  C24  S1   C19  C18     0.00   0.0  0
 QAV  CONST_06  C15  C16  C17  C18   180.00   0.0  0
 QAV  CONST_07  S1   C24  C17  C18     0.00   0.0  0
 QAV  CONST_08  C25  C24  C17  C18   180.00   0.0  0
 QAV  CONST_09  C17  C18  C19  S1      0.00   0.0  0
 QAV  CONST_10  C16  C17  C24  S1    180.00   0.0  0
 QAV  CONST_11  C26  C25  C24  S1    180.00   0.0  0
 QAV  CONST_12  C15  C16  C17  C24     0.00   0.0  0
 QAV  CONST_13  C15  C26  C25  C24     0.00   0.0  0
 QAV  CONST_14  C26  C15  C16  C17     0.00   0.0  0
 QAV  CONST_15  C26  C25  C24  C17     0.00   0.0  0
 QAV  CONST_16  C25  C24  C17  C16     0.00   0.0  0
 QAV  CONST_17  C25  C26  C15  C16     0.00   0.0  0
 QAV  CONST_18  C7   C8   C9   C10     0.00   0.0  0
 QAV  CONST_19  C7   C    C11  C10     0.00   0.0  0
 QAV  CONST_20  C1   C    C11  C10   180.00   0.0  0
 QAV  CONST_21  C8   C9   C10  C11     0.00   0.0  0
 QAV  CONST_22  C8   C7   C    C11     0.00   0.0  0
 QAV  CONST_23  S    C7   C    C11   180.00   0.0  0
 QAV  CONST_24  C2   C1   C    C11   180.00   0.0  0
 QAV  CONST_25  C9   C8   C7   C       0.00   0.0  0
 QAV  CONST_26  C2   S    C7   C       0.00   0.0  0
 QAV  CONST_27  C9   C10  C11  C       0.00   0.0  0
 QAV  CONST_28  S    C2   C1   C       0.00   0.0  0
 QAV  CONST_29  S    C7   C8   C9    180.00   0.0  0
 QAV  CONST_30  C2   S    C7   C8    180.00   0.0  0
 QAV  CONST_31  C1   C    C7   C8    180.00   0.0  0
 QAV  CONST_32  C1   C2   S    C7      0.00   0.0  0
 QAV  CONST_33  C2   C1   C    C7      0.00   0.0  0
 QAV  CONST_34  C1   C    C7   S       0.00   0.0  0
 QAV  CONST_35  C17  C18  C19  C20   180.00   0.0  0
 QAV  CONST_36  C24  S1   C19  C20   180.00   0.0  0
 QAV  CONST_37  O6   C26  C25  C24   180.00   0.0  0
 QAV  CONST_38  C14  C15  C16  C17   180.00   0.0  0
 QAV  CONST_39  O6   C26  C15  C16   180.00   0.0  0
 QAV  CONST_40  C14  C15  C26  C25   180.00   0.0  0
 QAV  CONST_41  C8   C9   C10  C12   180.00   0.0  0
 QAV  CONST_42  C    C11  C10  C12   180.00   0.0  0
 QAV  CONST_43  O7   C9   C10  C11   180.00   0.0  0
 QAV  CONST_44  C3   C2   C1   C     180.00   0.0  0
 QAV  CONST_45  C7   C8   C9   O7    180.00   0.0  0
 QAV  CONST_46  C3   C2   S    C7    180.00   0.0  0
 QAV  CONST_47  H7   C16  C17  C18     0.00   0.0  0
 QAV  CONST_48  H6   C18  C19  S1    180.00   0.0  0
 QAV  CONST_49  H8   C25  C24  S1      0.00   0.0  0
 QAV  CONST_50  H22  C8   C9   C10   180.00   0.0  0
 QAV  CONST_51  H23  C1   C    C11     0.00   0.0  0
 QAV  CONST_52  H18  C11  C10  C9    180.00   0.0  0
 QAV  Var_01    C18  C19  C20  C21     2.80  30.0  2
 QAV  Var_02    C13  C14  C15  C16    98.54  30.0  1
 QAV  Var_03    C15  C26  O6   C27   178.52  30.0  2
 QAV  Var_04    C9   C10  C12  C13  -140.61  30.0  1
 QAV  Var_05    C8   C9   O7   C28    -0.60  30.0  2
 QAV  Var_06    O    C3   C2   S      -2.51  30.0  2
 QAV  Var_07    C19  C20  C21  C22  -136.28  30.0  3
 QAV  Var_08    C12  C13  C14  C15   -56.88  30.0  1
 QAV  Var_09    C10  C12  C13  C14    75.08  30.0  1
 QAV  Var_10    C5   C4   C3   C2   -134.32  30.0  3
 QAV  Var_11    H9   C27  O6   C26  -179.28  30.0  3
 QAV  Var_12    H19  C28  O7   C9   -178.51  30.0  3
 QAV  Var_13    C21  C22  C23  O5     -6.20  30.0  3
 QAV  Var_14    C20  C21  C22  C23    59.76  30.0  3
 QAV  Var_15    C6   C5   C4   C3     60.12  30.0  3
 QAV  Var_16    O2   C6   C5   C4     -6.31  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
 QAV  plan-1  C20  0.020
 QAV  plan-1  C19  0.020
 QAV  plan-1  C18  0.020
 QAV  plan-1  S1   0.020
 QAV  plan-1  C24  0.020
 QAV  plan-1  C17  0.020
 QAV  plan-1  C16  0.020
 QAV  plan-1  C25  0.020
 QAV  plan-1  C26  0.020
 QAV  plan-1  O6   0.020
 QAV  plan-1  C15  0.020
 QAV  plan-1  C14  0.020
 QAV  plan-1  H6   0.020
 QAV  plan-1  H7   0.020
 QAV  plan-1  H8   0.020
 QAV  plan-2  C12  0.020
 QAV  plan-2  C10  0.020
 QAV  plan-2  C11  0.020
 QAV  plan-2  C    0.020
 QAV  plan-2  C9   0.020
 QAV  plan-2  O7   0.020
 QAV  plan-2  C8   0.020
 QAV  plan-2  C7   0.020
 QAV  plan-2  S    0.020
 QAV  plan-2  C2   0.020
 QAV  plan-2  C1   0.020
 QAV  plan-2  C3   0.020
 QAV  plan-2  H18  0.020
 QAV  plan-2  H22  0.020
 QAV  plan-2  H23  0.020
 QAV  plan-3  C21  0.020
 QAV  plan-3  C20  0.020
 QAV  plan-3  O3   0.020
 QAV  plan-3  C19  0.020
 QAV  plan-4  C2   0.020
 QAV  plan-4  C3   0.020
 QAV  plan-4  O    0.020
 QAV  plan-4  C4   0.020
 QAV  plan-5  O5   0.020
 QAV  plan-5  C23  0.020
 QAV  plan-5  O4   0.020
 QAV  plan-5  C22  0.020
 QAV  plan-6  C5   0.020
 QAV  plan-6  C6   0.020
 QAV  plan-6  O1   0.020
 QAV  plan-6  O2   0.020

