# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:25:44 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)c3ccccn3)n(n1)c4ccccc4
#
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
 FQG  FQG  5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide  ligand  59  36  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQG
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
 FQG  C1   C   C     0   0.522   4.7903   1.2244   0.4555
 FQG  N1   N   NH1   0  -0.643   5.6987   0.2701   0.6959
 FQG  O1   O   O     0  -0.487   5.0251   2.4253   0.4311
 FQG  C2   C   C     0   0.510  -0.8517   1.7955  -0.0592
 FQG  O2   O   O     0  -0.417  -0.4115   2.7760   0.4974
 FQG  C3   C   CR6   0  -0.130  -5.0260   1.1868  -0.7578
 FQG  N3   N   N     0  -0.400  -5.8724  -1.1569   1.0080
 FQG  C4   C   CR16  0  -0.125  -4.4513   2.3976  -1.1125
 FQG  N4   N   NR5   0  -0.438   1.8189  -0.6230  -0.0315
 FQG  C5   C   CR6   0  -0.112  -3.0994   2.6070  -0.9001
 FQG  N5   N   N     0  -0.301   3.1276  -0.5567   0.1826
 FQG  C6   C   CR6   0   0.055  -2.3033   1.6040  -0.3551
 FQG  C7   C   CR16  0  -0.360  -2.9101   0.4007  -0.0166
 FQG  C8   C   CR6   0   0.198  -4.2667   0.1611  -0.1988
 FQG  C9   C   CR6   0   0.194  -4.8180  -1.1538   0.1989
 FQG  C10  C   CR16  0  -0.078  -6.3559  -2.3263   1.4023
 FQG  C11  C   CR16  0  -0.318  -5.8175  -3.5466   1.0171
 FQG  C12  C   CR16  0  -0.152  -4.7184  -3.5405   0.1739
 FQG  C13  C   CR16  0  -0.318  -4.2085  -2.3226  -0.2479
 FQG  C14  C   CR6   0   0.284   1.1598  -1.8745  -0.1172
 FQG  C15  C   CR5   0   0.657   1.2639   0.6118  -0.1634
 FQG  C16  C   CR16  0  -0.289   0.0834  -2.1395   0.7203
 FQG  C17  C   CR16  0  -0.257   1.6010  -2.8186  -1.0339
 FQG  C18  C   CR5   0   0.165   3.4124   0.7306   0.2167
 FQG  C19  C   CR15  0  -0.503   2.2743   1.5263   0.0028
 FQG  C20  C   CR16  0  -0.249  -0.5709  -3.3590   0.6206
 FQG  C21  C   CR16  0  -0.256   0.9500  -4.0409  -1.1128
 FQG  C22  C   CR16  0  -0.243  -0.1392  -4.3103  -0.2940
 FQG  C23  C   CH2   0  -0.277   7.1031   0.5113   0.9088
 FQG  C24  C   CT    0   0.173   7.9850  -0.2372  -0.1018
 FQG  C25  C   CH3   0  -0.674   9.4478   0.0352   0.2346
 FQG  C26  C   CH3   0  -0.658   7.6723   0.2004  -1.5250
 FQG  H22  H   HNH1  0   0.400   5.3879  -0.6901   0.6876
 FQG  H21  H   HNH1  0   0.433  -0.5061   0.0268  -1.0243
 FQG  H23  H   HOH1  0   0.446   8.0029  -1.9632   0.8136
 FQG  H10  H   HCR6  0   0.312  -5.0544   3.1729  -1.5637
 FQG  H9   H   HCR6  0   0.282  -2.3187  -0.3797   0.4470
 FQG  H12  H   HCR6  0   0.268  -7.2146  -2.2939   2.0630
 FQG  H5   H   HCR6  0   0.277  -6.2533  -4.4713   1.3687
 FQG  H4   H   HCR6  0   0.278  -4.2684  -4.4673  -0.1567
 FQG  H8   H   HCR6  0   0.277  -3.3647  -2.2792  -0.9237
 FQG  H6   H   HCR6  0   0.290  -0.2299  -1.4129   1.4590
 FQG  H7   H   HCR6  0   0.280   2.4411  -2.6007  -1.6799
 FQG  H11  H   HCR5  0   0.285   2.2115   2.5983  -0.0409
 FQG  H2   H   HCR6  0   0.271  -1.4094  -3.5664   1.2720
 FQG  H3   H   HCR6  0   0.271   1.2917  -4.7811  -1.8236
 FQG  H1   H   HCR6  0   0.269  -0.6460  -5.2635  -0.3638
 FQG  H19  H   HCH2  0   0.250   7.2866   1.5828   0.8453
 FQG  H20  H   HCH2  0   0.248   7.3770   0.1995   1.9228
 FQG  H15  H   HCH3  0   0.231   9.6836  -0.2753   1.2553
 FQG  H14  H   HCH3  0   0.241  10.1087  -0.5053  -0.4441
 FQG  H13  H   HCH3  0   0.231   9.6788   1.0982   0.1526
 FQG  H18  H   HCH3  0   0.227   7.8415   1.2710  -1.6403
 FQG  H16  H   HCH3  0   0.237   8.3144  -0.3181  -2.2385
 FQG  H17  H   HCH3  0   0.234   6.6355  -0.0071  -1.7923
 FQG  N2   N   NH1   0  -0.752  -0.0831   0.7396  -0.4462
 FQG  O3   O   OH1   0  -0.673   7.7026  -1.6284  -0.0387
 FQG  CL1  CL  CL    0  -0.091  -2.4287   4.1157  -1.3908
 FQG  CL2  CL  CL    0  -0.094  -6.7011   0.9690  -1.0948

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
 FQG  C10  C11  aromatic  1.388  0.020  1.388
 FQG  C10  N3   aromatic  1.325  0.020  1.325
 FQG  C11  C12  aromatic  1.385  0.020  1.385
 FQG  C20  C16  aromatic  1.388  0.020  1.388
 FQG  C20  C22  aromatic  1.388  0.020  1.388
 FQG  C16  C14  aromatic  1.389  0.020  1.389
 FQG  N3   C9   aromatic  1.329  0.020  1.329
 FQG  C22  C21  aromatic  1.389  0.020  1.389
 FQG  C12  C13  aromatic  1.386  0.020  1.386
 FQG  C23  N1   single    1.441  0.020  1.441
 FQG  C23  C24  single    1.536  0.020  1.536
 FQG  C14  N4   single    1.417  0.020  1.417
 FQG  C14  C17  aromatic  1.388  0.020  1.388
 FQG  N5   N4   aromatic  1.328  0.020  1.328
 FQG  N5   C18  aromatic  1.319  0.020  1.319
 FQG  N1   C1   single    1.339  0.020  1.339
 FQG  C21  C17  aromatic  1.387  0.020  1.387
 FQG  N4   C15  aromatic  1.360  0.020  1.360
 FQG  C9   C13  aromatic  1.392  0.020  1.392
 FQG  C9   C8   single    1.480  0.020  1.480
 FQG  C1   C18  single    1.483  0.020  1.483
 FQG  C1   O1   double    1.224  0.020  1.224
 FQG  C18  C19  aromatic  1.405  0.020  1.405
 FQG  C15  C19  aromatic  1.373  0.020  1.373
 FQG  C15  N2   single    1.382  0.020  1.382
 FQG  C25  C24  single    1.526  0.020  1.526
 FQG  N2   C2   single    1.362  0.020  1.362
 FQG  C24  C26  single    1.521  0.020  1.521
 FQG  C24  O3   single    1.421  0.020  1.421
 FQG  C8   C7   aromatic  1.390  0.020  1.390
 FQG  C8   C3   aromatic  1.393  0.020  1.393
 FQG  C7   C6   aromatic  1.390  0.020  1.390
 FQG  C3   CL2  single    1.723  0.020  1.723
 FQG  C3   C4   aromatic  1.386  0.020  1.386
 FQG  C2   C6   single    1.494  0.020  1.494
 FQG  C2   O2   double    1.210  0.020  1.210
 FQG  C6   C5   aromatic  1.392  0.020  1.392
 FQG  C4   C5   aromatic  1.384  0.020  1.384
 FQG  C5   CL1  single    1.723  0.020  1.723
 FQG  N1   H22  single    0.860  0.020  1.020
 FQG  N2   H21  single    0.860  0.020  1.020
 FQG  O3   H23  single    0.850  0.020  0.980
 FQG  C4   H10  single    0.930  0.020  1.080
 FQG  C7   H9   single    0.930  0.020  1.080
 FQG  C10  H12  single    0.930  0.020  1.080
 FQG  C11  H5   single    0.930  0.020  1.080
 FQG  C12  H4   single    0.930  0.020  1.080
 FQG  C13  H8   single    0.930  0.020  1.080
 FQG  C16  H6   single    0.930  0.020  1.080
 FQG  C17  H7   single    0.930  0.020  1.080
 FQG  C19  H11  single    0.930  0.020  1.080
 FQG  C20  H2   single    0.930  0.020  1.080
 FQG  C21  H3   single    0.930  0.020  1.080
 FQG  C22  H1   single    0.930  0.020  1.080
 FQG  C23  H19  single    0.970  0.020  1.090
 FQG  C23  H20  single    0.970  0.020  1.090
 FQG  C25  H15  single    0.970  0.020  1.090
 FQG  C25  H14  single    0.970  0.020  1.090
 FQG  C25  H13  single    0.970  0.020  1.090
 FQG  C26  H18  single    0.970  0.020  1.090
 FQG  C26  H16  single    0.970  0.020  1.090
 FQG  C26  H17  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
 FQG  C18  C1   O1   120.11  3.000
 FQG  O1   C1   N1   124.93  3.000
 FQG  C18  C1   N1   114.95  3.000
 FQG  H22  N1   C23  117.43  3.000
 FQG  H22  N1   C1   117.87  3.000
 FQG  C23  N1   C1   124.64  3.000
 FQG  C6   C2   O2   123.26  3.000
 FQG  O2   C2   N2   123.60  3.000
 FQG  C6   C2   N2   113.12  3.000
 FQG  C8   C3   C4   121.31  3.000
 FQG  C4   C3   CL2  117.61  3.000
 FQG  C8   C3   CL2  121.02  3.000
 FQG  C10  N3   C9   118.20  3.000
 FQG  H10  C4   C5   120.03  3.000
 FQG  H10  C4   C3   120.12  3.000
 FQG  C5   C4   C3   119.84  3.000
 FQG  C15  N4   C14  127.31  3.000
 FQG  C15  N4   N5   111.86  3.000
 FQG  C14  N4   N5   120.82  3.000
 FQG  C6   C5   C4   120.65  3.000
 FQG  C4   C5   CL1  117.97  3.000
 FQG  C6   C5   CL1  121.34  3.000
 FQG  C18  N5   N4   105.42  3.000
 FQG  C7   C6   C5   118.01  3.000
 FQG  C5   C6   C2   122.76  3.000
 FQG  C7   C6   C2   119.15  3.000
 FQG  H9   C7   C8   117.70  3.000
 FQG  H9   C7   C6   119.32  3.000
 FQG  C8   C7   C6   122.94  3.000
 FQG  C9   C8   C7   118.79  3.000
 FQG  C7   C8   C3   117.24  3.000
 FQG  C9   C8   C3   123.97  3.000
 FQG  C13  C9   C8   119.78  3.000
 FQG  C8   C9   N3   117.46  3.000
 FQG  C13  C9   N3   122.74  3.000
 FQG  H12  C10  C11  120.18  3.000
 FQG  H12  C10  N3   116.35  3.000
 FQG  C11  C10  N3   123.47  3.000
 FQG  H5   C11  C12  121.43  3.000
 FQG  H5   C11  C10  120.35  3.000
 FQG  C12  C11  C10  118.21  3.000
 FQG  H4   C12  C13  120.44  3.000
 FQG  H4   C12  C11  120.81  3.000
 FQG  C13  C12  C11  118.74  3.000
 FQG  H8   C13  C12  120.81  3.000
 FQG  H8   C13  C9   120.55  3.000
 FQG  C12  C13  C9   118.63  3.000
 FQG  C17  C14  C16  120.97  3.000
 FQG  C17  C14  N4   119.53  3.000
 FQG  C16  C14  N4   119.49  3.000
 FQG  C19  C15  N4   107.02  3.000
 FQG  C19  C15  N2   132.87  3.000
 FQG  N4   C15  N2   120.09  3.000
 FQG  H6   C16  C20  120.17  3.000
 FQG  H6   C16  C14  120.50  3.000
 FQG  C20  C16  C14  119.32  3.000
 FQG  H7   C17  C21  120.53  3.000
 FQG  H7   C17  C14  120.27  3.000
 FQG  C21  C17  C14  119.20  3.000
 FQG  C19  C18  N5   111.96  3.000
 FQG  C19  C18  C1   126.05  3.000
 FQG  N5   C18  C1   121.99  3.000
 FQG  H11  C19  C18  128.20  3.000
 FQG  H11  C19  C15  128.06  3.000
 FQG  C18  C19  C15  103.73  3.000
 FQG  H2   C20  C22  120.42  3.000
 FQG  H2   C20  C16  119.39  3.000
 FQG  C22  C20  C16  120.19  3.000
 FQG  H3   C21  C22  120.15  3.000
 FQG  H3   C21  C17  119.49  3.000
 FQG  C22  C21  C17  120.36  3.000
 FQG  H1   C22  C21  120.01  3.000
 FQG  H1   C22  C20  120.04  3.000
 FQG  C21  C22  C20  119.95  3.000
 FQG  H20  C23  H19  106.97  3.000
 FQG  H20  C23  C24  109.07  3.000
 FQG  H19  C23  C24  110.14  3.000
 FQG  H20  C23  N1   109.44  3.000
 FQG  H19  C23  N1   108.69  3.000
 FQG  C24  C23  N1   112.39  3.000
 FQG  C26  C24  C25  110.61  3.000
 FQG  C26  C24  C23  110.93  3.000
 FQG  C25  C24  C23  108.57  3.000
 FQG  C26  C24  O3   106.40  3.000
 FQG  C25  C24  O3   110.83  3.000
 FQG  C23  C24  O3   109.50  3.000
 FQG  H13  C25  H14  107.93  3.000
 FQG  H13  C25  H15  107.55  3.000
 FQG  H14  C25  H15  108.04  3.000
 FQG  H13  C25  C24  111.13  3.000
 FQG  H14  C25  C24  110.81  3.000
 FQG  H15  C25  C24  111.23  3.000
 FQG  H17  C26  H16  107.99  3.000
 FQG  H17  C26  H18  107.97  3.000
 FQG  H16  C26  H18  107.84  3.000
 FQG  H17  C26  C24  111.71  3.000
 FQG  H16  C26  C24  110.74  3.000
 FQG  H18  C26  C24  110.46  3.000
 FQG  H21  N2   C15  117.36  3.000
 FQG  H21  N2   C2   118.24  3.000
 FQG  C15  N2   C2   124.29  3.000
 FQG  H23  O3   C24  108.51  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
 FQG  CONST_03  C6   C7   C8   C3      0.00   0.0  0
 FQG  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 FQG  CONST_05  C12  C11  C10  N3      0.00   0.0  0
 FQG  CONST_06  C12  C13  C9   N3      0.00   0.0  0
 FQG  CONST_08  C9   C8   C3   C4    180.00   0.0  0
 FQG  CONST_09  C7   C8   C3   C4      0.00   0.0  0
 FQG  CONST_10  C7   C6   C5   C4      0.00   0.0  0
 FQG  CONST_11  C20  C16  C14  N4    180.00   0.0  0
 FQG  CONST_12  C21  C17  C14  N4    180.00   0.0  0
 FQG  CONST_13  C19  C18  N5   N4      0.00   0.0  0
 FQG  CONST_14  C18  C19  C15  N4      0.00   0.0  0
 FQG  CONST_15  C8   C7   C6   C5      0.00   0.0  0
 FQG  CONST_16  C8   C3   C4   C5      0.00   0.0  0
 FQG  CONST_19  C19  C15  N4   N5      0.00   0.0  0
 FQG  CONST_20  C15  C19  C18  N5      0.00   0.0  0
 FQG  CONST_21  C9   C8   C7   C6    180.00   0.0  0
 FQG  CONST_23  C10  N3   C9   C8    180.00   0.0  0
 FQG  CONST_24  C12  C13  C9   C8    180.00   0.0  0
 FQG  CONST_25  C11  C10  N3   C9      0.00   0.0  0
 FQG  CONST_26  C11  C12  C13  C9      0.00   0.0  0
 FQG  CONST_27  C13  C12  C11  C10     0.00   0.0  0
 FQG  CONST_28  C13  C9   N3   C10     0.00   0.0  0
 FQG  CONST_29  C22  C20  C16  C14     0.00   0.0  0
 FQG  CONST_30  C18  N5   N4   C14   180.00   0.0  0
 FQG  CONST_31  C19  C15  N4   C14   180.00   0.0  0
 FQG  CONST_32  C22  C21  C17  C14     0.00   0.0  0
 FQG  CONST_35  C18  N5   N4   C15     0.00   0.0  0
 FQG  CONST_36  C21  C22  C20  C16     0.00   0.0  0
 FQG  CONST_37  C21  C17  C14  C16     0.00   0.0  0
 FQG  CONST_38  C20  C16  C14  C17     0.00   0.0  0
 FQG  CONST_39  C20  C22  C21  C17     0.00   0.0  0
 FQG  CONST_40  N4   N5   C18  C1    180.00   0.0  0
 FQG  CONST_41  C15  C19  C18  C1    180.00   0.0  0
 FQG  CONST_42  C7   C6   C5   CL1   180.00   0.0  0
 FQG  CONST_43  C3   C4   C5   CL1   180.00   0.0  0
 FQG  CONST_44  C8   C7   C6   C2    180.00   0.0  0
 FQG  CONST_45  C4   C5   C6   C2    180.00   0.0  0
 FQG  CONST_46  C14  N4   C15  N2      0.00   0.0  0
 FQG  CONST_47  N5   N4   C15  N2    180.00   0.0  0
 FQG  CONST_48  C18  C19  C15  N2    180.00   0.0  0
 FQG  CONST_49  C9   C8   C3   CL2     0.00   0.0  0
 FQG  CONST_50  C7   C8   C3   CL2   180.00   0.0  0
 FQG  CONST_51  C5   C4   C3   CL2   180.00   0.0  0
 FQG  CONST_52  H9   C7   C8   C3    180.00   0.0  0
 FQG  CONST_53  H5   C11  C10  N3    180.00   0.0  0
 FQG  CONST_54  H8   C13  C9   N3    180.00   0.0  0
 FQG  CONST_55  H6   C16  C14  N4      0.00   0.0  0
 FQG  CONST_56  H7   C17  C14  N4      0.00   0.0  0
 FQG  CONST_57  H11  C19  C15  N4    180.00   0.0  0
 FQG  CONST_58  H10  C4   C5   C6    180.00   0.0  0
 FQG  CONST_59  H12  C10  N3   C9    180.00   0.0  0
 FQG  CONST_60  H4   C12  C13  C9    180.00   0.0  0
 FQG  CONST_61  H2   C20  C16  C14   180.00   0.0  0
 FQG  CONST_62  H3   C21  C17  C14   180.00   0.0  0
 FQG  CONST_63  H1   C22  C20  C16   180.00   0.0  0
 FQG  CONST_64  C15  N2   C2   C6    180.00   0.0  0
 FQG  CONST_68  C15  N2   C2   O2      0.00   0.0  0
 FQG  CONST_69  C23  N1   C1   C18   180.00   0.0  0
 FQG  CONST_70  H22  N1   C1   C18     0.00   0.0  0
 FQG  CONST_71  C23  N1   C1   O1      0.00   0.0  0
 FQG  Var_01    N5   C18  C1   N1     -3.10  30.0  2
 FQG  Var_02    C7   C6   C2   N2     47.08  30.0  2
 FQG  Var_03    C24  C23  N1   C1   -121.90  30.0  1
 FQG  Var_04    C25  C24  C23  N1   -177.85  30.0  3
 FQG  Var_05    H15  C25  C24  O3    -62.25  30.0  3
 FQG  Var_06    H18  C26  C24  O3    178.47  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
 FQG  plan-1  C1   0.020
 FQG  plan-1  N4   0.020
 FQG  plan-1  N5   0.020
 FQG  plan-1  C14  0.020
 FQG  plan-1  C15  0.020
 FQG  plan-1  C18  0.020
 FQG  plan-1  C19  0.020
 FQG  plan-1  H11  0.020
 FQG  plan-1  N2   0.020
 FQG  plan-2  C2   0.020
 FQG  plan-2  C3   0.020
 FQG  plan-2  C4   0.020
 FQG  plan-2  C5   0.020
 FQG  plan-2  C6   0.020
 FQG  plan-2  C7   0.020
 FQG  plan-2  C8   0.020
 FQG  plan-2  C9   0.020
 FQG  plan-2  H10  0.020
 FQG  plan-2  H9   0.020
 FQG  plan-2  CL1  0.020
 FQG  plan-2  CL2  0.020
 FQG  plan-3  N3   0.020
 FQG  plan-3  C8   0.020
 FQG  plan-3  C9   0.020
 FQG  plan-3  C10  0.020
 FQG  plan-3  C11  0.020
 FQG  plan-3  C12  0.020
 FQG  plan-3  C13  0.020
 FQG  plan-3  H12  0.020
 FQG  plan-3  H5   0.020
 FQG  plan-3  H4   0.020
 FQG  plan-3  H8   0.020
 FQG  plan-4  N4   0.020
 FQG  plan-4  C14  0.020
 FQG  plan-4  C16  0.020
 FQG  plan-4  C17  0.020
 FQG  plan-4  C20  0.020
 FQG  plan-4  C21  0.020
 FQG  plan-4  C22  0.020
 FQG  plan-4  H6   0.020
 FQG  plan-4  H7   0.020
 FQG  plan-4  H2   0.020
 FQG  plan-4  H3   0.020
 FQG  plan-4  H1   0.020
 FQG  plan-5  C1   0.020
 FQG  plan-5  N1   0.020
 FQG  plan-5  O1   0.020
 FQG  plan-5  C18  0.020
 FQG  plan-5  C23  0.020
 FQG  plan-5  H22  0.020
 FQG  plan-6  C2   0.020
 FQG  plan-6  O2   0.020
 FQG  plan-6  C6   0.020
 FQG  plan-6  C15  0.020
 FQG  plan-6  H21  0.020
 FQG  plan-6  N2   0.020

