# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:14:18 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 2-cycloheptyl-5-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
#
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
 E3Q  E3Q  2-cycloheptyl-5-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-pyrazol-3-one  ligand  67  33  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E3Q
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
 E3Q  C1   C  CH3   0  -0.434  -2.6047   4.6646  -0.2263
 E3Q  C2   C  CR6   0   0.373  -3.9405   2.7041  -0.0501
 E3Q  O3   O  O2    0  -0.454  -3.5058  -3.3045   0.0777
 E3Q  C4   C  CR16  0  -0.251  -6.3439   2.7571   0.0226
 E3Q  C6   C  CR16  0  -0.295  -5.1879   0.6568   0.0872
 E3Q  C7   C  CR6   0  -0.068  -3.9633   1.3027   0.0183
 E3Q  C9   C  CR6   0   0.380  -1.8555  -1.6571   0.0461
 E3Q  C11  C  CR6   0   0.058   0.4991  -2.2309   0.0043
 E3Q  C12  C  CR16  0  -0.352   0.1560  -3.5726   0.0111
 E3Q  C14  C  CR6   0   0.296  -2.1942  -3.0306   0.0540
 E3Q  C15  C  CH3   0  -0.439  -3.9037  -4.6620   0.0826
 E3Q  C16  C  CR5   0   0.380   1.8868  -1.7749  -0.0202
 E3Q  C18  C  CH2   0  -0.434   3.6800   1.7038   1.2821
 E3Q  C20  C  CH2   0  -0.425   3.9066   4.2571   0.9207
 E3Q  C21  C  CH2   0  -0.443   3.2711   4.1059  -0.4608
 E3Q  C22  C  CH2   0  -0.442   4.0269   3.1901  -1.4241
 E3Q  C23  C  CH2   0  -0.426   3.6245   1.7219  -1.3137
 E3Q  C24  C  CR5   0   0.637   4.1934  -1.5096  -0.0647
 E3Q  C25  C  CR5   0  -0.444   3.1410  -2.6133  -0.0523
 E3Q  C26  C  CH3   0  -0.637   3.2905  -3.4454  -1.3296
 E3Q  C27  C  CH3   0  -0.638   3.3408  -3.4647   1.2055
 E3Q  O1   O  O2    0  -0.472  -2.7141   3.2593  -0.1170
 E3Q  C3   C  CR16  0  -0.381  -5.1274   3.4279  -0.0476
 E3Q  C5   C  CR16  0  -0.270  -6.3796   1.3760   0.0903
 E3Q  C8   C  CH2   0  -0.186  -2.6500   0.5717   0.0126
 E3Q  O2   O  O2    0  -0.474  -2.9018  -0.8126   0.0651
 E3Q  C10  C  CR16  0  -0.438  -0.5328  -1.2751   0.0217
 E3Q  C13  C  CR16  0  -0.366  -1.1793  -3.9700   0.0362
 E3Q  N1   N  N     0  -0.259   2.1526  -0.5212  -0.0151
 E3Q  N2   N  NR5   0  -0.363   3.5062  -0.3458  -0.0445
 E3Q  C17  C  CH1   0  -0.076   4.0431   1.0036  -0.0309
 E3Q  C19  C  CH2   0  -0.451   4.4924   2.9770   1.5180
 E3Q  O4   O  O     0  -0.471   5.4022  -1.6434  -0.0871
 E3Q  H1   H  HCH3  0   0.259  -1.5429   4.8857  -0.2999
 E3Q  H2   H  HCH3  0   0.230  -3.1069   5.0433  -1.1199
 E3Q  H3   H  HCH3  0   0.230  -3.0104   5.1758   0.6507
 E3Q  H4   H  HCR6  0   0.258  -7.2619   3.3304   0.0230
 E3Q  H5   H  HCR6  0   0.256  -5.2239  -0.4227   0.1375
 E3Q  H6   H  HCR6  0   0.249   0.9109  -4.3432  -0.0013
 E3Q  H7   H  HCH3  0   0.231  -3.5358  -5.1897   0.9662
 E3Q  H8   H  HCH3  0   0.263  -4.9905  -4.6649   0.0985
 E3Q  H9   H  HCH3  0   0.232  -3.5612  -5.1882  -0.8120
 E3Q  H10  H  HCH2  0   0.231   2.6064   1.9094   1.3228
 E3Q  H11  H  HCH2  0   0.239   3.8855   0.9983   2.0912
 E3Q  H12  H  HCH2  0   0.220   4.7043   5.0032   0.8707
 E3Q  H13  H  HCH2  0   0.220   3.1561   4.6671   1.6020
 E3Q  H14  H  HCH2  0   0.214   2.2473   3.7310  -0.3596
 E3Q  H15  H  HCH2  0   0.235   3.8124   3.5019  -2.4491
 E3Q  H16  H  HCH2  0   0.226   2.5373   1.6550  -1.4187
 E3Q  H17  H  HCH2  0   0.235   4.0496   1.1682  -2.1556
 E3Q  H18  H  HCH3  0   0.250   4.2876  -3.8851  -1.3618
 E3Q  H19  H  HCH3  0   0.250   2.5677  -4.2594  -1.3659
 E3Q  H20  H  HCH3  0   0.248   3.1582  -2.8364  -2.2243
 E3Q  H21  H  HCH3  0   0.248   3.2415  -2.8702   2.1141
 E3Q  H22  H  HCH3  0   0.250   2.6217  -4.2810   1.2569
 E3Q  H23  H  HCH3  0   0.251   4.3394  -3.9022   1.1939
 E3Q  H24  H  HCR6  0   0.280  -5.1237   4.5080  -0.0993
 E3Q  H25  H  HCR6  0   0.251  -7.3247   0.8525   0.1450
 E3Q  H26  H  HCH2  0   0.243  -2.0803   0.8233  -0.8910
 E3Q  H27  H  HCH2  0   0.243  -2.0410   0.8846   0.8705
 E3Q  H28  H  HCR6  0   0.287  -0.2639  -0.2275   0.0151
 E3Q  H29  H  HCR6  0   0.288  -1.4015  -5.0282   0.0414
 E3Q  H30  H  HCH1  0   0.249   5.1288   0.8766  -0.0440
 E3Q  H31  H  HCH2  0   0.237   4.6129   3.1269   2.5930
 E3Q  H32  H  HCH2  0   0.219   5.5058   2.8206   1.1351
 E3Q  H33  H  HCH2  0   0.231   3.1717   5.1010  -0.9013
 E3Q  H34  H  HCH2  0   0.220   5.1088   3.3069  -1.3002

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
 E3Q  C4   C5   aromatic  1.383  0.020  1.383
 E3Q  C4   C3   aromatic  1.391  0.020  1.391
 E3Q  C5   C6   aromatic  1.392  0.020  1.392
 E3Q  C19  C18  single    1.529  0.020  1.529
 E3Q  C19  C20  single    1.529  0.020  1.529
 E3Q  C18  C17  single    1.532  0.020  1.532
 E3Q  O4   C24  double    1.216  0.020  1.216
 E3Q  C27  C25  single    1.532  0.020  1.532
 E3Q  C3   C2   aromatic  1.390  0.020  1.390
 E3Q  C24  N2   single    1.352  0.020  1.352
 E3Q  C24  C25  single    1.525  0.020  1.525
 E3Q  C20  C21  single    1.528  0.020  1.528
 E3Q  C6   C7   aromatic  1.386  0.020  1.386
 E3Q  C17  N2   single    1.452  0.020  1.452
 E3Q  C17  C23  single    1.529  0.020  1.529
 E3Q  N2   N1   single    1.365  0.020  1.365
 E3Q  C25  C16  single    1.509  0.020  1.509
 E3Q  C25  C26  single    1.532  0.020  1.532
 E3Q  C2   C7   aromatic  1.403  0.020  1.403
 E3Q  C2   O1   single    1.348  0.020  1.348
 E3Q  C21  C22  single    1.529  0.020  1.529
 E3Q  N1   C16  double    1.282  0.020  1.282
 E3Q  C16  C11  single    1.461  0.020  1.461
 E3Q  C7   C8   single    1.503  0.020  1.503
 E3Q  C11  C10  aromatic  1.407  0.020  1.407
 E3Q  C11  C12  aromatic  1.385  0.020  1.385
 E3Q  C1   O1   single    1.414  0.020  1.414
 E3Q  C23  C22  single    1.526  0.020  1.526
 E3Q  C10  C9   aromatic  1.377  0.020  1.377
 E3Q  C12  C13  aromatic  1.393  0.020  1.393
 E3Q  C9   O2   single    1.345  0.020  1.345
 E3Q  C9   C14  aromatic  1.415  0.020  1.415
 E3Q  C8   O2   single    1.408  0.020  1.408
 E3Q  C13  C14  aromatic  1.383  0.020  1.383
 E3Q  C14  O3   single    1.340  0.020  1.340
 E3Q  C15  O3   single    1.415  0.020  1.415
 E3Q  C1   H1   single    0.970  0.020  1.090
 E3Q  C1   H2   single    0.970  0.020  1.090
 E3Q  C1   H3   single    0.970  0.020  1.090
 E3Q  C4   H4   single    0.930  0.020  1.080
 E3Q  C6   H5   single    0.930  0.020  1.080
 E3Q  C12  H6   single    0.930  0.020  1.080
 E3Q  C15  H7   single    0.970  0.020  1.090
 E3Q  C15  H8   single    0.970  0.020  1.090
 E3Q  C15  H9   single    0.970  0.020  1.090
 E3Q  C18  H10  single    0.970  0.020  1.090
 E3Q  C18  H11  single    0.970  0.020  1.090
 E3Q  C20  H12  single    0.970  0.020  1.090
 E3Q  C20  H13  single    0.970  0.020  1.090
 E3Q  C21  H14  single    0.970  0.020  1.090
 E3Q  C22  H15  single    0.970  0.020  1.090
 E3Q  C23  H16  single    0.970  0.020  1.090
 E3Q  C23  H17  single    0.970  0.020  1.090
 E3Q  C26  H18  single    0.970  0.020  1.090
 E3Q  C26  H19  single    0.970  0.020  1.090
 E3Q  C26  H20  single    0.970  0.020  1.090
 E3Q  C27  H21  single    0.970  0.020  1.090
 E3Q  C27  H22  single    0.970  0.020  1.090
 E3Q  C27  H23  single    0.970  0.020  1.090
 E3Q  C3   H24  single    0.930  0.020  1.080
 E3Q  C5   H25  single    0.930  0.020  1.080
 E3Q  C8   H26  single    0.970  0.020  1.090
 E3Q  C8   H27  single    0.970  0.020  1.090
 E3Q  C10  H28  single    0.930  0.020  1.080
 E3Q  C13  H29  single    0.930  0.020  1.080
 E3Q  C17  H30  single    0.970  0.020  1.090
 E3Q  C19  H31  single    0.970  0.020  1.090
 E3Q  C19  H32  single    0.970  0.020  1.090
 E3Q  C21  H33  single    0.970  0.020  1.090
 E3Q  C22  H34  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
 E3Q  H3   C1   H2   108.87  3.000
 E3Q  H3   C1   H1   108.77  3.000
 E3Q  H2   C1   H1   108.85  3.000
 E3Q  H3   C1   O1   111.97  3.000
 E3Q  H2   C1   O1   111.84  3.000
 E3Q  H1   C1   O1   106.43  3.000
 E3Q  C3   C2   O1   124.23  3.000
 E3Q  O1   C2   C7   115.37  3.000
 E3Q  C3   C2   C7   120.40  3.000
 E3Q  C15  O3   C14  118.13  3.000
 E3Q  H4   C4   C5   120.46  3.000
 E3Q  H4   C4   C3   119.11  3.000
 E3Q  C5   C4   C3   120.44  3.000
 E3Q  H5   C6   C5   119.16  3.000
 E3Q  H5   C6   C7   119.79  3.000
 E3Q  C5   C6   C7   121.04  3.000
 E3Q  C8   C7   C6   123.06  3.000
 E3Q  C8   C7   C2   118.12  3.000
 E3Q  C6   C7   C2   118.82  3.000
 E3Q  C10  C9   O2   124.99  3.000
 E3Q  O2   C9   C14  115.05  3.000
 E3Q  C10  C9   C14  119.96  3.000
 E3Q  C10  C11  C16  119.01  3.000
 E3Q  C10  C11  C12  118.45  3.000
 E3Q  C16  C11  C12  122.54  3.000
 E3Q  H6   C12  C13  117.84  3.000
 E3Q  H6   C12  C11  121.24  3.000
 E3Q  C13  C12  C11  120.92  3.000
 E3Q  C13  C14  C9   118.93  3.000
 E3Q  C13  C14  O3   125.42  3.000
 E3Q  C9   C14  O3   115.65  3.000
 E3Q  H9   C15  H8   108.90  3.000
 E3Q  H9   C15  H7   108.89  3.000
 E3Q  H8   C15  H7   108.87  3.000
 E3Q  H9   C15  O3   111.78  3.000
 E3Q  H8   C15  O3   106.49  3.000
 E3Q  H7   C15  O3   111.81  3.000
 E3Q  N1   C16  C25  111.79  3.000
 E3Q  N1   C16  C11  120.15  3.000
 E3Q  C25  C16  C11  128.06  3.000
 E3Q  H11  C18  H10  106.16  3.000
 E3Q  H11  C18  C19  108.88  3.000
 E3Q  H10  C18  C19  111.06  3.000
 E3Q  H11  C18  C17  107.15  3.000
 E3Q  H10  C18  C17  110.52  3.000
 E3Q  C19  C18  C17  112.77  3.000
 E3Q  H13  C20  H12  105.87  3.000
 E3Q  H13  C20  C19  109.48  3.000
 E3Q  H12  C20  C19  108.04  3.000
 E3Q  H13  C20  C21  108.36  3.000
 E3Q  H12  C20  C21  109.24  3.000
 E3Q  C19  C20  C21  115.44  3.000
 E3Q  H33  C21  H14  105.31  3.000
 E3Q  H33  C21  C22  109.66  3.000
 E3Q  H14  C21  C22  108.38  3.000
 E3Q  H33  C21  C20  108.19  3.000
 E3Q  H14  C21  C20  109.83  3.000
 E3Q  C22  C21  C20  115.04  3.000
 E3Q  H34  C22  H15  105.65  3.000
 E3Q  H34  C22  C23  110.78  3.000
 E3Q  H15  C22  C23  106.89  3.000
 E3Q  H34  C22  C21  110.68  3.000
 E3Q  H15  C22  C21  108.85  3.000
 E3Q  C23  C22  C21  113.59  3.000
 E3Q  H17  C23  H16  106.34  3.000
 E3Q  H17  C23  C17  107.56  3.000
 E3Q  H16  C23  C17  108.90  3.000
 E3Q  H17  C23  C22  109.20  3.000
 E3Q  H16  C23  C22  108.29  3.000
 E3Q  C17  C23  C22  116.14  3.000
 E3Q  O4   C24  N2   126.89  3.000
 E3Q  N2   C24  C25  105.79  3.000
 E3Q  O4   C24  C25  127.32  3.000
 E3Q  C27  C25  C26  111.71  3.000
 E3Q  C26  C25  C24  108.61  3.000
 E3Q  C27  C25  C24  108.59  3.000
 E3Q  C26  C25  C16  113.62  3.000
 E3Q  C24  C25  C16   99.89  3.000
 E3Q  C27  C25  C16  113.56  3.000
 E3Q  H20  C26  H19  108.03  3.000
 E3Q  H20  C26  H18  108.18  3.000
 E3Q  H19  C26  H18  107.73  3.000
 E3Q  H20  C26  C25  111.65  3.000
 E3Q  H19  C26  C25  111.66  3.000
 E3Q  H18  C26  C25  109.45  3.000
 E3Q  H23  C27  H22  107.73  3.000
 E3Q  H23  C27  H21  108.12  3.000
 E3Q  H22  C27  H21  108.02  3.000
 E3Q  H23  C27  C25  109.49  3.000
 E3Q  H22  C27  C25  111.67  3.000
 E3Q  H21  C27  C25  111.67  3.000
 E3Q  C2   O1   C1   118.92  3.000
 E3Q  H24  C3   C4   119.15  3.000
 E3Q  H24  C3   C2   121.13  3.000
 E3Q  C4   C3   C2   119.71  3.000
 E3Q  H25  C5   C6   119.87  3.000
 E3Q  H25  C5   C4   120.55  3.000
 E3Q  C6   C5   C4   119.59  3.000
 E3Q  H27  C8   H26  106.87  3.000
 E3Q  H27  C8   O2   110.51  3.000
 E3Q  H26  C8   O2   110.42  3.000
 E3Q  H27  C8   C7   110.07  3.000
 E3Q  H26  C8   C7   110.19  3.000
 E3Q  O2   C8   C7   108.77  3.000
 E3Q  C8   O2   C9   118.54  3.000
 E3Q  H28  C10  C11  118.41  3.000
 E3Q  H28  C10  C9   120.50  3.000
 E3Q  C11  C10  C9   121.09  3.000
 E3Q  H29  C13  C14  120.92  3.000
 E3Q  H29  C13  C12  118.43  3.000
 E3Q  C14  C13  C12  120.64  3.000
 E3Q  N2   N1   C16  109.34  3.000
 E3Q  C17  N2   N1   119.06  3.000
 E3Q  N1   N2   C24  113.19  3.000
 E3Q  C17  N2   C24  127.74  3.000
 E3Q  H30  C17  N2   105.02  3.000
 E3Q  H30  C17  C23  108.45  3.000
 E3Q  N2   C17  C23  109.11  3.000
 E3Q  H30  C17  C18  107.39  3.000
 E3Q  C23  C17  C18  116.08  3.000
 E3Q  N2   C17  C18  110.19  3.000
 E3Q  H32  C19  H31  105.18  3.000
 E3Q  H32  C19  C20  109.74  3.000
 E3Q  H31  C19  C20  108.17  3.000
 E3Q  H32  C19  C18  108.61  3.000
 E3Q  H31  C19  C18  108.96  3.000
 E3Q  C20  C19  C18  115.68  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
 E3Q  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 E3Q  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 E3Q  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 E3Q  CONST_04  C7   C2   C3   C4      0.00   0.0  0
 E3Q  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 E3Q  CONST_06  C3   C2   C7   C6      0.00   0.0  0
 E3Q  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 E3Q  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 E3Q  CONST_09  C14  C9   C10  C11     0.00   0.0  0
 E3Q  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 E3Q  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 E3Q  CONST_12  C13  C14  C9   C10     0.00   0.0  0
 E3Q  CONST_13  C16  C11  C10  C9    180.00   0.0  0
 E3Q  CONST_14  C13  C12  C11  C16   180.00   0.0  0
 E3Q  CONST_15  C17  N2   C24  C25   180.00   0.0  0
 E3Q  CONST_16  N1   N2   C24  C25     0.00   0.0  0
 E3Q  CONST_17  C10  C9   C14  O3    180.00   0.0  0
 E3Q  CONST_18  C12  C13  C14  O3    180.00   0.0  0
 E3Q  CONST_19  O1   C2   C3   C4    180.00   0.0  0
 E3Q  CONST_20  O1   C2   C7   C6    180.00   0.0  0
 E3Q  CONST_21  O2   C9   C10  C11   180.00   0.0  0
 E3Q  CONST_22  C8   C7   C2   C3    180.00   0.0  0
 E3Q  CONST_23  C8   C7   C6   C5    180.00   0.0  0
 E3Q  CONST_24  C13  C14  C9   O2    180.00   0.0  0
 E3Q  CONST_25  O4   C24  N2   N1    180.00   0.0  0
 E3Q  CONST_26  O4   C24  N2   C17     0.00   0.0  0
 E3Q  CONST_27  H4   C4   C3   C2    180.00   0.0  0
 E3Q  CONST_28  H5   C6   C7   C2    180.00   0.0  0
 E3Q  CONST_29  H25  C5   C6   C7    180.00   0.0  0
 E3Q  CONST_30  H24  C3   C2   C7    180.00   0.0  0
 E3Q  CONST_31  H29  C13  C14  C9    180.00   0.0  0
 E3Q  CONST_32  H28  C10  C11  C12   180.00   0.0  0
 E3Q  CONST_33  H6   C12  C13  C14   180.00   0.0  0
 E3Q  Var_01    C24  C25  C16  C11  -179.99  30.0  1
 E3Q  Var_02    C25  C16  C11  C12     0.52  30.0  2
 E3Q  Var_03    N2   C24  C25  C16    -0.14  30.0  1
 E3Q  Var_04    C24  N2   N1   C16    -0.27  30.0  1
 E3Q  Var_05    C3   C2   O1   C1     -1.68  30.0  1
 E3Q  Var_06    O2   C8   C7   C2   -179.04  30.0  2
 E3Q  Var_07    C13  C14  O3   C15    -0.14  30.0  1
 E3Q  Var_08    C10  C9   O2   C8      2.20  30.0  1
 E3Q  Var_09    H21  C27  C25  C16   -50.32  30.0  3
 E3Q  Var_10    H18  C26  C25  C16   170.25  30.0  3
 E3Q  Var_11    H1   C1   O1   C2   -178.05  30.0  3
 E3Q  Var_12    H7   C15  O3   C14    61.43  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E3Q  chir_01  C17  C18  N2  C23  negativ

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
 E3Q  plan-1  C2   0.020
 E3Q  plan-1  C4   0.020
 E3Q  plan-1  C6   0.020
 E3Q  plan-1  C7   0.020
 E3Q  plan-1  O1   0.020
 E3Q  plan-1  C3   0.020
 E3Q  plan-1  C5   0.020
 E3Q  plan-1  C8   0.020
 E3Q  plan-1  H4   0.020
 E3Q  plan-1  H5   0.020
 E3Q  plan-1  H24  0.020
 E3Q  plan-1  H25  0.020
 E3Q  plan-2  O3   0.020
 E3Q  plan-2  C9   0.020
 E3Q  plan-2  C11  0.020
 E3Q  plan-2  C12  0.020
 E3Q  plan-2  C14  0.020
 E3Q  plan-2  C16  0.020
 E3Q  plan-2  O2   0.020
 E3Q  plan-2  C10  0.020
 E3Q  plan-2  C13  0.020
 E3Q  plan-2  H6   0.020
 E3Q  plan-2  H28  0.020
 E3Q  plan-2  H29  0.020
 E3Q  plan-3  C24  0.020
 E3Q  plan-3  C25  0.020
 E3Q  plan-3  N1   0.020
 E3Q  plan-3  N2   0.020
 E3Q  plan-3  C17  0.020
 E3Q  plan-3  O4   0.020

