# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 17:15:58 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1
#
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
 O35  O35  ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide  ligand  66  36  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O35
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
 O35  C1   C  CR6   0   0.130  193.1035  12.4890  72.9112
 O35  C2   C  CR16  0  -0.387  193.9403  11.7916  72.0465
 O35  C3   C  CR6   0   0.125  193.5142  10.6177  71.4358
 O35  C7   C  C     0   0.556  189.0951  10.6836  73.5399
 O35  C8   C  CH2   0  -0.676  187.8470   9.8247  73.4330
 O35  C9   C  CR6   0   0.170  187.1118   9.7539  74.7360
 O35  C10  C  CR6   0   0.354  187.7326   9.1612  75.8510
 O35  C11  C  CR16  0  -0.335  187.0319   9.0834  77.0438
 O35  C12  C  CR6   0   0.252  185.7446   9.6001  77.0667
 O35  C13  C  CR16  0  -0.151  185.2009  10.1696  75.9348
 O35  C14  C  CR6   0   0.445  185.0789  10.4844  79.1352
 O35  C15  C  CR16  0  -0.427  185.8948  11.5826  79.0318
 O35  C16  C  CR16  0  -0.083  185.8688  12.5173  80.0801
 O35  C19  C  CR16  0  -0.278  183.3797   9.2375  80.4691
 O35  C20  C  CR16  0  -0.325  182.6082   9.1547  81.5897
 O35  C21  C  CR6   0   0.391  182.6671  10.1662  82.5813
 O35  C22  C  CR16  0  -0.447  183.5084  11.2405  82.4179
 O35  C24  C  CH3   0  -0.443  189.6676   8.1342  76.7548
 O35  C27  C  CH3   0  -0.519  193.5392  10.7084  68.4635
 O35  O    O  O     0  -0.460  189.1204  11.6758  74.2437
 O35  C5   C  CR6   0   0.411  191.3845  10.8292  72.5617
 O35  C4   C  CR16  0  -0.408  192.2365  10.1461  71.6935
 O35  C25  C  CH2   0  -0.330  194.4269   9.8442  70.5201
 O35  N3   N  NT    0  -0.400  193.8004   9.5240  69.2530
 O35  C26  C  CH3   0  -0.521  194.5888   8.5687  68.5055
 O35  C6   C  CR16  0  -0.383  191.8242  12.0042  73.1714
 O35  C    C  CH3   0  -0.726  193.5548  13.7723  73.5480
 O35  N1   N  N     0  -0.392  185.8858  10.2342  74.7970
 O35  O3   O  O2    0  -0.462  188.9771   8.7128  75.6603
 O35  O1   O  O2    0  -0.499  184.9945   9.5056  78.2116
 O35  C18  C  CR66  0  -0.042  184.2532  10.3328  80.2747
 O35  O2   O  O2    0  -0.464  181.8626   9.9771  83.6362
 O35  C23  C  CH3   0  -0.440  181.8603  10.9496  84.6642
 O35  C17  C  CR66  0   0.229  184.3156  11.3444  81.2630
 O35  N2   N  N     0  -0.453  185.1256  12.4252  81.1514
 O35  H1   H  HCR6  0   0.240  194.9362  12.1692  71.8426
 O35  H2   H  HCH2  0   0.307  187.1909  10.2873  72.6918
 O35  H3   H  HCH2  0   0.288  188.0817   8.8217  73.0666
 O35  H4   H  HCR6  0   0.312  187.4489   8.6341  77.9354
 O35  H5   H  HCR6  0   0.278  184.1954  10.5752  75.9416
 O35  H6   H  HCR6  0   0.288  186.5484  11.7504  78.1877
 O35  H7   H  HCR6  0   0.267  186.5103  13.3892  80.0069
 O35  H8   H  HCR6  0   0.270  183.3148   8.4533  79.7277
 O35  H9   H  HCR6  0   0.273  181.9402   8.3153  81.7348
 O35  H10  H  HCR6  0   0.281  183.5876  12.0345  83.1478
 O35  H11  H  HCH3  0   0.268  190.6540   7.8659  76.3875
 O35  H12  H  HCH3  0   0.237  189.7758   8.8405  77.5811
 O35  H13  H  HCH3  0   0.238  189.1652   7.2341  77.1156
 O35  H14  H  HCH3  0   0.237  192.9046  11.4050  69.0117
 O35  H15  H  HCH3  0   0.191  194.4580  11.2434  68.1742
 O35  H16  H  HCH3  0   0.233  193.0153  10.4331  67.5471
 O35  H17  H  HNH1  0   0.416  189.9609   9.4070  72.2531
 O35  H18  H  HCR6  0   0.256  191.8999   9.2364  71.2085
 O35  H19  H  HCH2  0   0.251  194.6963   8.9014  71.0067
 O35  H20  H  HCH2  0   0.210  195.3710  10.4007  70.3891
 O35  H22  H  HCH3  0   0.233  194.7309   7.6579  69.0889
 O35  H23  H  HCH3  0   0.234  194.0701   8.2999  67.5842
 O35  H24  H  HCH3  0   0.192  195.5842   8.9495  68.2281
 O35  H25  H  HCR6  0   0.271  191.1821  12.5471  73.8466
 O35  H26  H  HCH3  0   0.248  193.0535  14.6305  73.0966
 O35  H27  H  HCH3  0   0.245  193.3262  13.7924  74.6138
 O35  H28  H  HCH3  0   0.243  194.6276  13.9203  73.4318
 O35  H29  H  HCH3  0   0.264  181.1382  10.6159  85.4048
 O35  H30  H  HCH3  0   0.232  182.8403  11.0379  85.1398
 O35  H31  H  HCH3  0   0.232  181.5594  11.9317  84.2912
 O35  N    N  NH1   0  -0.751  190.1195  10.2639  72.7605

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
 O35  C26  N3   single    1.447  0.020  1.447
 O35  C27  N3   single    1.447  0.020  1.447
 O35  N3   C25  single    1.449  0.020  1.449
 O35  C25  C3   single    1.507  0.020  1.507
 O35  C3   C4   aromatic  1.386  0.020  1.386
 O35  C3   C2   aromatic  1.390  0.020  1.390
 O35  C4   C5   aromatic  1.395  0.020  1.395
 O35  C2   C1   aromatic  1.391  0.020  1.391
 O35  C5   C6   aromatic  1.395  0.020  1.395
 O35  C5   N    single    1.400  0.020  1.400
 O35  C1   C6   aromatic  1.393  0.020  1.393
 O35  C1   C    single    1.502  0.020  1.502
 O35  N    C7   single    1.354  0.020  1.354
 O35  C7   O    double    1.217  0.020  1.217
 O35  C7   C8   single    1.519  0.020  1.519
 O35  C8   C9   single    1.498  0.020  1.498
 O35  N1   C9   aromatic  1.318  0.020  1.318
 O35  N1   C13  aromatic  1.330  0.020  1.330
 O35  C9   C10  aromatic  1.407  0.020  1.407
 O35  C13  C12  aromatic  1.379  0.020  1.379
 O35  C10  O3   single    1.337  0.020  1.337
 O35  C10  C11  aromatic  1.386  0.020  1.386
 O35  C12  C11  aromatic  1.387  0.020  1.387
 O35  C12  O1   single    1.372  0.020  1.372
 O35  O3   C24  single    1.418  0.020  1.418
 O35  O1   C14  single    1.348  0.020  1.348
 O35  C14  C15  aromatic  1.372  0.020  1.372
 O35  C14  C18  aromatic  1.415  0.020  1.415
 O35  C19  C18  aromatic  1.414  0.020  1.414
 O35  C19  C20  aromatic  1.363  0.020  1.363
 O35  C15  C16  aromatic  1.405  0.020  1.405
 O35  C18  C17  aromatic  1.416  0.020  1.416
 O35  C20  C21  aromatic  1.418  0.020  1.418
 O35  C16  N2   aromatic  1.307  0.020  1.307
 O35  C17  N2   aromatic  1.355  0.020  1.355
 O35  C17  C22  aromatic  1.413  0.020  1.413
 O35  C21  O2   single    1.340  0.020  1.340
 O35  C21  C22  aromatic  1.374  0.020  1.374
 O35  O2   C23  single    1.415  0.020  1.415
 O35  C2   H1   single    0.930  0.020  1.080
 O35  C8   H2   single    0.970  0.020  1.090
 O35  C8   H3   single    0.970  0.020  1.090
 O35  C11  H4   single    0.930  0.020  1.080
 O35  C13  H5   single    0.930  0.020  1.080
 O35  C15  H6   single    0.930  0.020  1.080
 O35  C16  H7   single    0.930  0.020  1.080
 O35  C19  H8   single    0.930  0.020  1.080
 O35  C20  H9   single    0.930  0.020  1.080
 O35  C22  H10  single    0.930  0.020  1.080
 O35  C24  H11  single    0.970  0.020  1.090
 O35  C24  H12  single    0.970  0.020  1.090
 O35  C24  H13  single    0.970  0.020  1.090
 O35  C27  H14  single    0.970  0.020  1.090
 O35  C27  H15  single    0.970  0.020  1.090
 O35  C27  H16  single    0.970  0.020  1.090
 O35  N    H17  single    0.860  0.020  1.020
 O35  C4   H18  single    0.930  0.020  1.080
 O35  C25  H19  single    0.970  0.020  1.090
 O35  C25  H20  single    0.970  0.020  1.090
 O35  C26  H22  single    0.970  0.020  1.090
 O35  C26  H23  single    0.970  0.020  1.090
 O35  C26  H24  single    0.970  0.020  1.090
 O35  C6   H25  single    0.930  0.020  1.080
 O35  C    H26  single    0.970  0.020  1.090
 O35  C    H27  single    0.970  0.020  1.090
 O35  C    H28  single    0.970  0.020  1.090
 O35  C23  H29  single    0.970  0.020  1.090
 O35  C23  H30  single    0.970  0.020  1.090
 O35  C23  H31  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
 O35  C    C1   C6   119.62  3.000
 O35  C    C1   C2   120.75  3.000
 O35  C6   C1   C2   119.62  3.000
 O35  H1   C2   C3   119.53  3.000
 O35  H1   C2   C1   119.66  3.000
 O35  C3   C2   C1   120.81  3.000
 O35  C25  C3   C4   119.78  3.000
 O35  C4   C3   C2   119.22  3.000
 O35  C25  C3   C2   120.99  3.000
 O35  N    C7   O    124.75  3.000
 O35  O    C7   C8   121.26  3.000
 O35  N    C7   C8   113.95  3.000
 O35  H3   C8   H2   106.86  3.000
 O35  H3   C8   C9   110.71  3.000
 O35  H2   C8   C9   108.39  3.000
 O35  H3   C8   C7   111.47  3.000
 O35  H2   C8   C7   107.56  3.000
 O35  C9   C8   C7   111.64  3.000
 O35  N1   C9   C10  121.81  3.000
 O35  C10  C9   C8   119.52  3.000
 O35  N1   C9   C8   118.66  3.000
 O35  O3   C10  C11  125.09  3.000
 O35  C11  C10  C9   118.86  3.000
 O35  O3   C10  C9   116.04  3.000
 O35  H4   C11  C12  119.91  3.000
 O35  H4   C11  C10  122.53  3.000
 O35  C12  C11  C10  117.55  3.000
 O35  O1   C12  C13  119.86  3.000
 O35  O1   C12  C11  119.70  3.000
 O35  C13  C12  C11  120.41  3.000
 O35  H5   C13  N1   117.70  3.000
 O35  H5   C13  C12  121.00  3.000
 O35  N1   C13  C12  121.29  3.000
 O35  C18  C14  O1   115.92  3.000
 O35  C18  C14  C15  119.56  3.000
 O35  O1   C14  C15  124.52  3.000
 O35  H6   C15  C16  119.39  3.000
 O35  H6   C15  C14  122.87  3.000
 O35  C16  C15  C14  117.73  3.000
 O35  H7   C16  N2   116.62  3.000
 O35  H7   C16  C15  118.26  3.000
 O35  N2   C16  C15  125.12  3.000
 O35  H8   C19  C18  120.30  3.000
 O35  H8   C19  C20  119.07  3.000
 O35  C18  C19  C20  120.64  3.000
 O35  H9   C20  C21  119.02  3.000
 O35  H9   C20  C19  120.44  3.000
 O35  C21  C20  C19  120.54  3.000
 O35  O2   C21  C22  124.85  3.000
 O35  C22  C21  C20  120.00  3.000
 O35  O2   C21  C20  115.15  3.000
 O35  H10  C22  C17  117.12  3.000
 O35  H10  C22  C21  122.59  3.000
 O35  C17  C22  C21  120.30  3.000
 O35  H13  C24  H12  109.18  3.000
 O35  H13  C24  H11  109.01  3.000
 O35  H12  C24  H11  109.00  3.000
 O35  H13  C24  O3   111.56  3.000
 O35  H12  C24  O3   111.62  3.000
 O35  H11  C24  O3   106.38  3.000
 O35  H16  C27  H15  107.61  3.000
 O35  H16  C27  H14  107.70  3.000
 O35  H15  C27  H14  107.89  3.000
 O35  H16  C27  N3   109.78  3.000
 O35  H15  C27  N3   112.96  3.000
 O35  H14  C27  N3   110.71  3.000
 O35  C6   C5   C4   119.47  3.000
 O35  C6   C5   N    124.26  3.000
 O35  C4   C5   N    116.27  3.000
 O35  H18  C4   C5   119.96  3.000
 O35  H18  C4   C3   119.23  3.000
 O35  C5   C4   C3   120.80  3.000
 O35  H20  C25  H19  106.05  3.000
 O35  H20  C25  N3   112.17  3.000
 O35  H19  C25  N3   107.75  3.000
 O35  H20  C25  C3   109.35  3.000
 O35  H19  C25  C3   108.73  3.000
 O35  N3   C25  C3   112.52  3.000
 O35  C26  N3   C25  111.23  3.000
 O35  C25  N3   C27  111.97  3.000
 O35  C26  N3   C27  110.91  3.000
 O35  H24  C26  H23  107.60  3.000
 O35  H24  C26  H22  107.80  3.000
 O35  H23  C26  H22  107.92  3.000
 O35  H24  C26  N3   113.23  3.000
 O35  H23  C26  N3   109.88  3.000
 O35  H22  C26  N3   110.24  3.000
 O35  H25  C6   C5   120.67  3.000
 O35  H25  C6   C1   119.25  3.000
 O35  C5   C6   C1   120.08  3.000
 O35  H28  C    H27  107.96  3.000
 O35  H28  C    H26  107.54  3.000
 O35  H27  C    H26  107.07  3.000
 O35  H28  C    C1   111.52  3.000
 O35  H27  C    C1   111.55  3.000
 O35  H26  C    C1   111.00  3.000
 O35  C13  N1   C9   120.07  3.000
 O35  C24  O3   C10  118.71  3.000
 O35  C14  O1   C12  119.17  3.000
 O35  C17  C18  C19  118.99  3.000
 O35  C17  C18  C14  117.37  3.000
 O35  C19  C18  C14  123.63  3.000
 O35  C23  O2   C21  118.41  3.000
 O35  H31  C23  H30  108.84  3.000
 O35  H31  C23  H29  109.00  3.000
 O35  H30  C23  H29  108.91  3.000
 O35  H31  C23  O2   111.72  3.000
 O35  H30  C23  O2   111.73  3.000
 O35  H29  C23  O2   106.56  3.000
 O35  N2   C17  C18  122.60  3.000
 O35  N2   C17  C22  117.87  3.000
 O35  C18  C17  C22  119.53  3.000
 O35  C17  N2   C16  117.61  3.000
 O35  H17  N    C5   114.45  3.000
 O35  H17  N    C7   115.73  3.000
 O35  C5   N    C7   129.82  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
 O35  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 O35  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 O35  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 O35  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 O35  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 O35  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 O35  CONST_07  C12  C13  N1   C9      0.00   0.0  0
 O35  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 O35  CONST_09  C13  N1   C9   C10     0.00   0.0  0
 O35  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 O35  CONST_11  N1   C9   C10  C11     0.00   0.0  0
 O35  CONST_12  N1   C13  C12  C11     0.00   0.0  0
 O35  CONST_13  N2   C16  C15  C14     0.00   0.0  0
 O35  CONST_14  C20  C19  C18  C14   180.00   0.0  0
 O35  CONST_15  N2   C17  C18  C14     0.00   0.0  0
 O35  CONST_16  C22  C17  C18  C14   180.00   0.0  0
 O35  CONST_17  C19  C18  C14  C15   180.00   0.0  0
 O35  CONST_18  C17  C18  C14  C15     0.00   0.0  0
 O35  CONST_19  C17  N2   C16  C15     0.00   0.0  0
 O35  CONST_20  C18  C14  C15  C16     0.00   0.0  0
 O35  CONST_21  C18  C17  N2   C16     0.00   0.0  0
 O35  CONST_22  C22  C17  N2   C16   180.00   0.0  0
 O35  CONST_23  N2   C17  C18  C19   180.00   0.0  0
 O35  CONST_24  C22  C17  C18  C19     0.00   0.0  0
 O35  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 O35  CONST_26  C17  C18  C19  C20     0.00   0.0  0
 O35  CONST_27  C17  C22  C21  C20     0.00   0.0  0
 O35  CONST_28  C18  C19  C20  C21     0.00   0.0  0
 O35  CONST_29  C18  C17  C22  C21     0.00   0.0  0
 O35  CONST_30  N2   C17  C22  C21   180.00   0.0  0
 O35  CONST_31  C25  C3   C2   C1    180.00   0.0  0
 O35  CONST_32  N    C5   C6   C1    180.00   0.0  0
 O35  CONST_33  N    C5   C4   C3    180.00   0.0  0
 O35  CONST_34  C    C1   C2   C3    180.00   0.0  0
 O35  CONST_35  C13  N1   C9   C8    180.00   0.0  0
 O35  CONST_36  C11  C10  C9   C8    180.00   0.0  0
 O35  CONST_37  O1   C12  C11  C10   180.00   0.0  0
 O35  CONST_38  O3   C10  C11  C12   180.00   0.0  0
 O35  CONST_39  O1   C14  C15  C16   180.00   0.0  0
 O35  CONST_40  O1   C14  C18  C19     0.00   0.0  0
 O35  CONST_41  O2   C21  C20  C19   180.00   0.0  0
 O35  CONST_42  C25  C3   C4   C5    180.00   0.0  0
 O35  CONST_43  C    C1   C6   C5    180.00   0.0  0
 O35  CONST_44  O3   C10  C9   N1    180.00   0.0  0
 O35  CONST_45  O1   C12  C13  N1    180.00   0.0  0
 O35  CONST_46  C17  C18  C14  O1    180.00   0.0  0
 O35  CONST_47  C17  C22  C21  O2    180.00   0.0  0
 O35  CONST_48  H18  C4   C3   C2    180.00   0.0  0
 O35  CONST_49  H25  C6   C1   C2    180.00   0.0  0
 O35  CONST_50  H5   C13  N1   C9    180.00   0.0  0
 O35  CONST_51  H4   C11  C10  C9    180.00   0.0  0
 O35  CONST_52  H7   C16  C15  C14   180.00   0.0  0
 O35  CONST_53  H8   C19  C18  C14     0.00   0.0  0
 O35  CONST_54  H10  C22  C21  C20   180.00   0.0  0
 O35  CONST_55  H9   C20  C21  C22   180.00   0.0  0
 O35  CONST_56  H1   C2   C3   C4    180.00   0.0  0
 O35  CONST_57  H6   C15  C14  C18   180.00   0.0  0
 O35  CONST_58  C4   C5   N    C7    180.00   0.0  0
 O35  CONST_59  C6   C5   N    C7      0.00   0.0  0
 O35  CONST_60  H17  N    C5   C4      0.00   0.0  0
 O35  CONST_61  C5   N    C7   C8    180.00   0.0  0
 O35  CONST_62  C5   N    C7   O       0.00   0.0  0
 O35  Var_01    C15  C14  O1   C12    -1.37  30.0  2
 O35  Var_02    N3   C25  C3   C2   -129.71  30.0  2
 O35  Var_03    N1   C9   C8   C7    117.62  30.0  2
 O35  Var_04    H26  C    C1   C2    106.67  30.0  2
 O35  Var_05    C26  N3   C25  C3   -168.76  30.0  2
 O35  Var_06    N    C7   C8   C9    146.44  30.0  2
 O35  Var_07    H11  C24  O3   C10  -178.64  30.0  3
 O35  Var_08    H29  C23  O2   C21   179.14  30.0  3
 O35  Var_09    H22  C26  N3   C27  -176.77  30.0  3
 O35  Var_10    H14  C27  N3   C25   -57.86  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
 O35  plan-1  C1   0.020
 O35  plan-1  C2   0.020
 O35  plan-1  C3   0.020
 O35  plan-1  C5   0.020
 O35  plan-1  C4   0.020
 O35  plan-1  C25  0.020
 O35  plan-1  C6   0.020
 O35  plan-1  C    0.020
 O35  plan-1  H1   0.020
 O35  plan-1  H18  0.020
 O35  plan-1  H25  0.020
 O35  plan-1  N    0.020
 O35  plan-2  C8   0.020
 O35  plan-2  C9   0.020
 O35  plan-2  C10  0.020
 O35  plan-2  C11  0.020
 O35  plan-2  C12  0.020
 O35  plan-2  C13  0.020
 O35  plan-2  N1   0.020
 O35  plan-2  O3   0.020
 O35  plan-2  O1   0.020
 O35  plan-2  H4   0.020
 O35  plan-2  H5   0.020
 O35  plan-3  C14  0.020
 O35  plan-3  C15  0.020
 O35  plan-3  C16  0.020
 O35  plan-3  C19  0.020
 O35  plan-3  C20  0.020
 O35  plan-3  C21  0.020
 O35  plan-3  C22  0.020
 O35  plan-3  O1   0.020
 O35  plan-3  C18  0.020
 O35  plan-3  O2   0.020
 O35  plan-3  C17  0.020
 O35  plan-3  N2   0.020
 O35  plan-3  H6   0.020
 O35  plan-3  H7   0.020
 O35  plan-3  H8   0.020
 O35  plan-3  H9   0.020
 O35  plan-3  H10  0.020
 O35  plan-4  C7   0.020
 O35  plan-4  C8   0.020
 O35  plan-4  O    0.020
 O35  plan-4  C5   0.020
 O35  plan-4  H17  0.020
 O35  plan-4  N    0.020

