# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:43:47 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4
#
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
 7UG  7UG  '6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid'  ligand  67  37  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7UG
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
 7UG  C4   C  CR16   0  -0.270   0.8115   5.2340   0.9747
 7UG  C5   C  CR6    0   0.028   0.1647   4.0200   1.1370
 7UG  C6   C  CH2    0  -0.381   0.6018   3.0610   2.2138
 7UG  C7   C  CH2    0  -0.168  -2.4847   2.0644  -0.4148
 7UG  C8   C  CH2    0  -0.449  -2.9068   0.6644  -0.0231
 7UG  C10  C  CH2    0  -0.402  -4.4740  -1.2586  -0.5872
 7UG  C13  C  CH2    0  -0.374   2.4664   1.7959   1.2338
 7UG  C15  C  C      0  -0.103   0.9278  -0.6541   1.5065
 7UG  C17  C  C1     0  -0.236   1.0238  -0.8726   0.1368
 7UG  C20  C  C1     0  -0.311   1.5233  -2.9605   1.8801
 7UG  C21  C  CR6    0   0.119   2.7027   2.6180  -0.0089
 7UG  C22  C  CR5    0   0.163   1.9762  -4.5119  -0.0226
 7UG  C24  C  CR16   0  -0.242   4.1092   4.1651  -1.2228
 7UG  C26  C  CR16   0  -0.217   2.0893   3.3499  -2.2254
 7UG  C28  C  CR15   0  -0.222   2.6060  -4.7297  -1.2881
 7UG  O3   O  O      0  -0.477  -0.4905   0.6254   2.8543
 7UG  C14  C  C      0   0.557   0.4558   0.6443   2.0826
 7UG  C18  C  C1     0  -0.311   1.3558  -2.1239  -0.3565
 7UG  C19  C  C      0   0.108   1.6183  -3.1892   0.5054
 7UG  C29  C  CR15   0  -0.556   1.7473  -5.6929   0.6306
 7UG  S    S  S2     0   0.234   2.2869  -7.0418  -0.2683
 7UG  C30  C  CR15   0  -0.464   2.8356  -6.0431  -1.5477
 7UG  C16  C  C1     0  -0.253   1.1629  -1.7190   2.3726
 7UG  N    N  NT     0  -0.453   1.0944   1.7834   1.7119
 7UG  C27  C  CR16   0  -0.280   1.8326   2.5922  -1.0941
 7UG  C25  C  CR16   0  -0.270   3.2302   4.1395  -2.2955
 7UG  C23  C  CR16   0  -0.312   3.8412   3.4120  -0.0868
 7UG  C3   C  CR16   0  -0.264   0.4309   6.1371  -0.0104
 7UG  C2   C  CR16   0  -0.251  -0.6207   5.8117  -0.8485
 7UG  C1   C  CR16   0  -0.376  -1.2912   4.6018  -0.7072
 7UG  C    C  CR6    0   0.367  -0.9027   3.7057   0.2836
 7UG  O    O  O2     0  -0.469  -1.4829   2.5076   0.4831
 7UG  C9   C  CH2    0  -0.421  -3.9895   0.1378  -0.9577
 7UG  C11  C  CH2    0  -0.581  -5.5484  -1.7692  -1.5330
 7UG  C12  C  C      0   0.411  -6.1068  -3.1715  -1.2333
 7UG  O1   O  O      0  -0.610  -5.6649  -3.7754  -0.2361
 7UG  O2   O  OC    -1  -0.634  -6.9737  -3.5944  -2.0281
 7UG  H3   H  HCR6   0   0.241   1.6446   5.4696   1.6269
 7UG  H5   H  HCH2   0   0.259   1.3992   3.5308   2.7972
 7UG  H4   H  HCH2   0   0.275  -0.2166   2.8638   2.9037
 7UG  H6   H  HCH2   0   0.214  -2.1017   2.0699  -1.4427
 7UG  H7   H  HCH2   0   0.216  -3.3490   2.7388  -0.3856
 7UG  H9   H  HCH2   0   0.224  -2.0397  -0.0028  -0.0485
 7UG  H8   H  HCH2   0   0.224  -3.2726   0.6675   1.0077
 7UG  H12  H  HCH2   0   0.203  -3.6246  -1.9477  -0.5844
 7UG  H13  H  HCH2   0   0.203  -4.8548  -1.2466   0.4380
 7UG  H16  H  HCH2   0   0.286   2.7948   0.7714   1.0610
 7UG  H17  H  HCH2   0   0.266   3.1045   2.1840   2.0354
 7UG  H19  H  H      0   0.262   0.8238  -0.0726  -0.5626
 7UG  H21  H  H      0   0.256   1.7410  -3.7587   2.5784
 7UG  H23  H  HCR6   0   0.250   4.9995   4.7800  -1.2624
 7UG  H25  H  HCR6   0   0.246   1.3892   3.3317  -3.0505
 7UG  H27  H  HCR5   0   0.267   2.8927  -3.9381  -1.9662
 7UG  H20  H  H      0   0.258   1.3954  -2.2693  -1.4282
 7UG  H28  H  HCR5   0   0.295   1.2671  -5.8396   1.5862
 7UG  H29  H  HCR5   0   0.299   3.3048  -6.4744  -2.4181
 7UG  H18  H  H      0   0.263   1.0872  -1.5737   3.4426
 7UG  H26  H  HCR6   0   0.250   0.9265   2.0014  -1.0541
 7UG  H24  H  HCR6   0   0.249   3.4291   4.7340  -3.1781
 7UG  H22  H  HCR6   0   0.246   4.5247   3.4500   0.7536
 7UG  H2   H  HCR6   0   0.243   0.9540   7.0775  -0.1212
 7UG  H1   H  HCR6   0   0.251  -0.9346   6.4992  -1.6238
 7UG  H    H  HCR6   0   0.272  -2.1098   4.3774  -1.3779
 7UG  H11  H  HCH2   0   0.210  -4.8396   0.8291  -0.9558
 7UG  H10  H  HCH2   0   0.210  -3.6105   0.1306  -1.9858
 7UG  H14  H  HCH2   0   0.217  -6.3884  -1.0643  -1.5485
 7UG  H15  H  HCH2   0   0.216  -5.1642  -1.7677  -2.5600

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
 7UG  C26  C25  aromatic  1.389  0.020  1.389
 7UG  C26  C27  aromatic  1.386  0.020  1.386
 7UG  C25  C24  aromatic  1.387  0.020  1.387
 7UG  C27  C21  aromatic  1.391  0.020  1.391
 7UG  C24  C23  aromatic  1.389  0.020  1.389
 7UG  O1   C12  deloc     1.247  0.020  1.247
 7UG  C21  C23  aromatic  1.390  0.020  1.390
 7UG  C21  C13  single    1.509  0.020  1.509
 7UG  O2   C12  deloc     1.250  0.020  1.250
 7UG  C12  C11  single    1.539  0.020  1.539
 7UG  C13  N    single    1.453  0.020  1.453
 7UG  C2   C3   aromatic  1.384  0.020  1.384
 7UG  C2   C1   aromatic  1.390  0.020  1.390
 7UG  C3   C4   aromatic  1.390  0.020  1.390
 7UG  C1   C    aromatic  1.391  0.020  1.391
 7UG  C11  C10  single    1.520  0.020  1.520
 7UG  C4   C5   aromatic  1.385  0.020  1.385
 7UG  C    C5   aromatic  1.402  0.020  1.402
 7UG  C    O    single    1.346  0.020  1.346
 7UG  C9   C10  single    1.524  0.020  1.524
 7UG  C9   C8   single    1.524  0.020  1.524
 7UG  N    C6   single    1.458  0.020  1.458
 7UG  N    C14  single    1.357  0.020  1.357
 7UG  C5   C6   single    1.507  0.020  1.507
 7UG  C7   O    single    1.416  0.020  1.416
 7UG  C7   C8   single    1.514  0.020  1.514
 7UG  O3   C14  double    1.221  0.020  1.221
 7UG  C14  C15  single    1.497  0.020  1.497
 7UG  C15  C16  aromatic  1.393  0.020  1.393
 7UG  C15  C17  aromatic  1.390  0.020  1.390
 7UG  C16  C20  aromatic  1.383  0.020  1.383
 7UG  C17  C18  aromatic  1.385  0.020  1.385
 7UG  C20  C19  aromatic  1.397  0.020  1.397
 7UG  C18  C19  aromatic  1.395  0.020  1.395
 7UG  C19  C22  single    1.469  0.020  1.469
 7UG  C22  C29  aromatic  1.369  0.020  1.369
 7UG  C22  C28  aromatic  1.430  0.020  1.430
 7UG  C29  S    aromatic  1.708  0.020  1.708
 7UG  C28  C30  aromatic  1.358  0.020  1.358
 7UG  C30  S    aromatic  1.713  0.020  1.713
 7UG  C4   H3   single    0.930  0.020  1.080
 7UG  C6   H5   single    0.970  0.020  1.090
 7UG  C6   H4   single    0.970  0.020  1.090
 7UG  C7   H6   single    0.970  0.020  1.090
 7UG  C7   H7   single    0.970  0.020  1.090
 7UG  C8   H9   single    0.970  0.020  1.090
 7UG  C8   H8   single    0.970  0.020  1.090
 7UG  C10  H12  single    0.970  0.020  1.090
 7UG  C10  H13  single    0.970  0.020  1.090
 7UG  C13  H16  single    0.970  0.020  1.090
 7UG  C13  H17  single    0.970  0.020  1.090
 7UG  C17  H19  single    0.930  0.020  1.080
 7UG  C20  H21  single    0.930  0.020  1.080
 7UG  C24  H23  single    0.930  0.020  1.080
 7UG  C26  H25  single    0.930  0.020  1.080
 7UG  C28  H27  single    0.930  0.020  1.080
 7UG  C18  H20  single    0.930  0.020  1.080
 7UG  C29  H28  single    0.930  0.020  1.080
 7UG  C30  H29  single    0.930  0.020  1.080
 7UG  C16  H18  single    0.930  0.020  1.080
 7UG  C27  H26  single    0.930  0.020  1.080
 7UG  C25  H24  single    0.930  0.020  1.080
 7UG  C23  H22  single    0.930  0.020  1.080
 7UG  C3   H2   single    0.930  0.020  1.080
 7UG  C2   H1   single    0.930  0.020  1.080
 7UG  C1   H    single    0.930  0.020  1.080
 7UG  C9   H11  single    0.970  0.020  1.090
 7UG  C9   H10  single    0.970  0.020  1.090
 7UG  C11  H14  single    0.970  0.020  1.090
 7UG  C11  H15  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
 7UG  H3   C4   C3   119.72  3.000
 7UG  H3   C4   C5   118.62  3.000
 7UG  C3   C4   C5   121.66  3.000
 7UG  C    C5   C6   120.87  3.000
 7UG  C6   C5   C4   120.41  3.000
 7UG  C    C5   C4   118.72  3.000
 7UG  H4   C6   H5   106.73  3.000
 7UG  H4   C6   N    108.26  3.000
 7UG  H5   C6   N    108.27  3.000
 7UG  H4   C6   C5   110.50  3.000
 7UG  H5   C6   C5   108.62  3.000
 7UG  N    C6   C5   114.18  3.000
 7UG  H7   C7   H6   107.28  3.000
 7UG  H7   C7   O    110.37  3.000
 7UG  H6   C7   O    110.21  3.000
 7UG  H7   C7   C8   110.01  3.000
 7UG  H6   C7   C8   110.15  3.000
 7UG  O    C7   C8   108.82  3.000
 7UG  H8   C8   H9   106.77  3.000
 7UG  H8   C8   C9   109.96  3.000
 7UG  H9   C8   C9   109.76  3.000
 7UG  H8   C8   C7   109.54  3.000
 7UG  H9   C8   C7   109.69  3.000
 7UG  C9   C8   C7   111.04  3.000
 7UG  H13  C10  H12  105.95  3.000
 7UG  H13  C10  C11  109.94  3.000
 7UG  H12  C10  C11  109.82  3.000
 7UG  H13  C10  C9   109.18  3.000
 7UG  H12  C10  C9   109.33  3.000
 7UG  C11  C10  C9   112.42  3.000
 7UG  H17  C13  H16  105.88  3.000
 7UG  H17  C13  N    108.20  3.000
 7UG  H16  C13  N    109.19  3.000
 7UG  H17  C13  C21  108.57  3.000
 7UG  H16  C13  C21  109.55  3.000
 7UG  N    C13  C21  115.06  3.000
 7UG  C16  C15  C14  118.50  3.000
 7UG  C16  C15  C17  118.74  3.000
 7UG  C14  C15  C17  122.50  3.000
 7UG  H19  C17  C18  118.83  3.000
 7UG  H19  C17  C15  120.54  3.000
 7UG  C18  C17  C15  120.62  3.000
 7UG  H21  C20  C16  118.98  3.000
 7UG  H21  C20  C19  120.03  3.000
 7UG  C16  C20  C19  121.00  3.000
 7UG  C23  C21  C27  118.62  3.000
 7UG  C23  C21  C13  119.06  3.000
 7UG  C27  C21  C13  122.31  3.000
 7UG  C29  C22  C19  124.39  3.000
 7UG  C29  C22  C28  111.38  3.000
 7UG  C19  C22  C28  124.23  3.000
 7UG  H23  C24  C23  119.77  3.000
 7UG  H23  C24  C25  120.22  3.000
 7UG  C23  C24  C25  120.01  3.000
 7UG  H25  C26  C25  120.16  3.000
 7UG  H25  C26  C27  119.56  3.000
 7UG  C25  C26  C27  120.28  3.000
 7UG  H27  C28  C30  122.91  3.000
 7UG  H27  C28  C22  124.08  3.000
 7UG  C30  C28  C22  113.00  3.000
 7UG  N    C14  O3   123.37  3.000
 7UG  O3   C14  C15  118.30  3.000
 7UG  N    C14  C15  118.32  3.000
 7UG  H20  C18  C19  120.15  3.000
 7UG  H20  C18  C17  118.86  3.000
 7UG  C19  C18  C17  120.98  3.000
 7UG  C18  C19  C22  120.76  3.000
 7UG  C22  C19  C20  121.19  3.000
 7UG  C18  C19  C20  118.05  3.000
 7UG  H28  C29  S    119.93  3.000
 7UG  H28  C29  C22  127.88  3.000
 7UG  S    C29  C22  112.17  3.000
 7UG  C30  S    C29   91.94  3.000
 7UG  H29  C30  S    120.58  3.000
 7UG  H29  C30  C28  127.90  3.000
 7UG  S    C30  C28  111.52  3.000
 7UG  H18  C16  C20  119.38  3.000
 7UG  H18  C16  C15  120.02  3.000
 7UG  C20  C16  C15  120.59  3.000
 7UG  C14  N    C13  122.77  3.000
 7UG  C14  N    C6   118.83  3.000
 7UG  C13  N    C6   115.13  3.000
 7UG  H26  C27  C26  118.94  3.000
 7UG  H26  C27  C21  120.31  3.000
 7UG  C26  C27  C21  120.72  3.000
 7UG  H24  C25  C26  120.27  3.000
 7UG  H24  C25  C24  120.26  3.000
 7UG  C26  C25  C24  119.47  3.000
 7UG  H22  C23  C24  119.57  3.000
 7UG  H22  C23  C21  119.53  3.000
 7UG  C24  C23  C21  120.90  3.000
 7UG  H2   C3   C2   120.65  3.000
 7UG  H2   C3   C4   120.35  3.000
 7UG  C2   C3   C4   119.00  3.000
 7UG  H1   C2   C1   119.04  3.000
 7UG  H1   C2   C3   120.32  3.000
 7UG  C1   C2   C3   120.63  3.000
 7UG  H    C1   C    121.28  3.000
 7UG  H    C1   C2   118.84  3.000
 7UG  C    C1   C2   119.88  3.000
 7UG  O    C    C1   123.96  3.000
 7UG  O    C    C5   115.93  3.000
 7UG  C1   C    C5   120.11  3.000
 7UG  C    O    C7   119.30  3.000
 7UG  H10  C9   H11  105.90  3.000
 7UG  H10  C9   C10  109.40  3.000
 7UG  H11  C9   C10  109.33  3.000
 7UG  H10  C9   C8   109.39  3.000
 7UG  H11  C9   C8   109.40  3.000
 7UG  C10  C9   C8   113.17  3.000
 7UG  H15  C11  H14  104.73  3.000
 7UG  H15  C11  C12  108.11  3.000
 7UG  H14  C11  C12  108.09  3.000
 7UG  H15  C11  C10  109.56  3.000
 7UG  H14  C11  C10  109.53  3.000
 7UG  C12  C11  C10  116.20  3.000
 7UG  O2   C12  O1   126.19  3.000
 7UG  O2   C12  C11  115.87  3.000
 7UG  O1   C12  C11  117.94  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
 7UG  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 7UG  CONST_02  C1   C    C5   C4      0.00   0.0  0
 7UG  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 7UG  CONST_04  C2   C1   C    C5      0.00   0.0  0
 7UG  CONST_05  C19  C20  C16  C15     0.00   0.0  0
 7UG  CONST_06  C19  C18  C17  C15     0.00   0.0  0
 7UG  CONST_07  C20  C16  C15  C17     0.00   0.0  0
 7UG  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 7UG  CONST_09  C22  C19  C18  C17   180.00   0.0  0
 7UG  CONST_12  C25  C26  C27  C21     0.00   0.0  0
 7UG  CONST_13  C25  C24  C23  C21     0.00   0.0  0
 7UG  CONST_14  C16  C20  C19  C22   180.00   0.0  0
 7UG  CONST_15  C30  S    C29  C22     0.00   0.0  0
 7UG  CONST_16  S    C30  C28  C22     0.00   0.0  0
 7UG  CONST_17  C27  C26  C25  C24     0.00   0.0  0
 7UG  CONST_18  C27  C21  C23  C24     0.00   0.0  0
 7UG  CONST_19  C23  C24  C25  C26     0.00   0.0  0
 7UG  CONST_20  C23  C21  C27  C26     0.00   0.0  0
 7UG  CONST_22  S    C29  C22  C28     0.00   0.0  0
 7UG  CONST_23  C29  S    C30  C28     0.00   0.0  0
 7UG  CONST_24  C16  C15  C17  C18     0.00   0.0  0
 7UG  CONST_25  C16  C20  C19  C18     0.00   0.0  0
 7UG  CONST_27  S    C29  C22  C19   180.00   0.0  0
 7UG  CONST_28  C30  C28  C22  C19   180.00   0.0  0
 7UG  CONST_29  C30  C28  C22  C29     0.00   0.0  0
 7UG  CONST_30  C    C1   C2   C3      0.00   0.0  0
 7UG  CONST_31  C    C5   C4   C3      0.00   0.0  0
 7UG  CONST_32  O    C    C5   C4    180.00   0.0  0
 7UG  CONST_33  C3   C4   C5   C6    180.00   0.0  0
 7UG  CONST_34  C1   C    C5   C6    180.00   0.0  0
 7UG  CONST_35  C26  C27  C21  C13   180.00   0.0  0
 7UG  CONST_36  C24  C23  C21  C13   180.00   0.0  0
 7UG  CONST_37  C14  C15  C16  C20   180.00   0.0  0
 7UG  CONST_38  C18  C17  C15  C14   180.00   0.0  0
 7UG  CONST_39  O    C    C1   C2    180.00   0.0  0
 7UG  CONST_40  H1   C2   C3   C4    180.00   0.0  0
 7UG  CONST_41  H2   C3   C4   C5    180.00   0.0  0
 7UG  CONST_42  H    C1   C    C5    180.00   0.0  0
 7UG  CONST_43  H21  C20  C16  C15   180.00   0.0  0
 7UG  CONST_44  H20  C18  C17  C15   180.00   0.0  0
 7UG  CONST_45  H18  C16  C15  C17   180.00   0.0  0
 7UG  CONST_46  H25  C26  C27  C21   180.00   0.0  0
 7UG  CONST_47  H23  C24  C23  C21   180.00   0.0  0
 7UG  CONST_48  H29  C30  C28  C22   180.00   0.0  0
 7UG  CONST_49  H28  C29  C22  C28   180.00   0.0  0
 7UG  CONST_50  H19  C17  C18  C19   180.00   0.0  0
 7UG  CONST_51  H27  C28  C22  C19     0.00   0.0  0
 7UG  CONST_52  H24  C25  C26  C27   180.00   0.0  0
 7UG  CONST_53  H22  C23  C21  C27   180.00   0.0  0
 7UG  CONST_54  H26  C27  C26  C25   180.00   0.0  0
 7UG  CONST_55  H3   C4   C3   C2    180.00   0.0  0
 7UG  CONST_56  C15  C14  N    C6    180.00   0.0  0
 7UG  CONST_58  O3   C14  N    C6      0.00   0.0  0
 7UG  Var_01    N    C6   C5   C4   -117.43  30.0  2
 7UG  Var_02    C1   C    O    C7      4.89  30.0  2
 7UG  Var_03    N    C14  C15  C17   -55.12  30.0  2
 7UG  Var_04    C27  C21  C13  N     -42.94  30.0  2
 7UG  Var_05    C13  N    C6   C5     80.19  30.0  1
 7UG  Var_06    C21  C13  N    C6    -66.97  30.0  2
 7UG  Var_07    H6   C7   O    C      55.55  30.0  2
 7UG  Var_08    C10  C9   C8   C7   -178.67  30.0  2
 7UG  Var_09    C11  C10  C9   C8   -179.75  30.0  3
 7UG  Var_10    O1   C12  C11  C10     1.26  30.0  2
 7UG  Var_11    C9   C8   C7   O     179.87  30.0  3
 7UG  Var_12    C12  C11  C10  C9   -179.65  30.0  1

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
 7UG  plan-1  C22  0.020
 7UG  plan-1  C28  0.020
 7UG  plan-1  C19  0.020
 7UG  plan-1  C29  0.020
 7UG  plan-1  S    0.020
 7UG  plan-1  C30  0.020
 7UG  plan-1  H27  0.020
 7UG  plan-1  H28  0.020
 7UG  plan-1  H29  0.020
 7UG  plan-2  C15  0.020
 7UG  plan-2  C17  0.020
 7UG  plan-2  C20  0.020
 7UG  plan-2  C22  0.020
 7UG  plan-2  C14  0.020
 7UG  plan-2  C18  0.020
 7UG  plan-2  C19  0.020
 7UG  plan-2  C16  0.020
 7UG  plan-2  H19  0.020
 7UG  plan-2  H21  0.020
 7UG  plan-2  H20  0.020
 7UG  plan-2  H18  0.020
 7UG  plan-3  C13  0.020
 7UG  plan-3  C21  0.020
 7UG  plan-3  C24  0.020
 7UG  plan-3  C26  0.020
 7UG  plan-3  C27  0.020
 7UG  plan-3  C25  0.020
 7UG  plan-3  C23  0.020
 7UG  plan-3  H23  0.020
 7UG  plan-3  H25  0.020
 7UG  plan-3  H26  0.020
 7UG  plan-3  H24  0.020
 7UG  plan-3  H22  0.020
 7UG  plan-4  C4   0.020
 7UG  plan-4  C5   0.020
 7UG  plan-4  C6   0.020
 7UG  plan-4  C3   0.020
 7UG  plan-4  C2   0.020
 7UG  plan-4  C1   0.020
 7UG  plan-4  C    0.020
 7UG  plan-4  O    0.020
 7UG  plan-4  H3   0.020
 7UG  plan-4  H2   0.020
 7UG  plan-4  H1   0.020
 7UG  plan-4  H    0.020
 7UG  plan-5  C6   0.020
 7UG  plan-5  C13  0.020
 7UG  plan-5  C15  0.020
 7UG  plan-5  O3   0.020
 7UG  plan-5  C14  0.020
 7UG  plan-5  N    0.020
 7UG  plan-6  C11  0.020
 7UG  plan-6  C12  0.020
 7UG  plan-6  O1   0.020
 7UG  plan-6  O2   0.020

