# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:44:42 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(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
 E4K  E4K  '7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid'  ligand  62  33  .  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_E4K
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
 E4K  C1   C  CR6   0   0.066   6.3994  -0.0355  -0.0339
 E4K  C2   C  CR16  0  -0.294   7.4990  -0.0737  -0.8885
 E4K  C3   C  CR16  0  -0.249   7.6366  -1.0652  -1.8502
 E4K  C7   C  CR6   0   0.034   4.2156  -1.0401   0.6998
 E4K  C8   C  CR16  0  -0.339   4.0334  -1.9643   1.7092
 E4K  C9   C  CR16  0  -0.250   2.8720  -1.9833   2.5065
 E4K  C10  C  CR16  0  -0.379   1.8550  -1.0780   2.3057
 E4K  C11  C  CR56  0   0.058   1.9959  -0.1291   1.2823
 E4K  C12  C  CR56  0   0.325   3.1707  -0.1267   0.5017
 E4K  C13  C  CR5   0   0.142   1.8414   1.4911  -0.2532
 E4K  C14  C  CR5   0   0.071   1.1548   0.9131   0.7913
 E4K  C15  C  CH2   0  -0.541  -0.2114   1.2332   1.2996
 E4K  C16  C  CH2   0  -0.455  -1.2971   0.4913   0.5165
 E4K  C19  C  CR16  0  -0.404  -5.4279   1.0653   1.5685
 E4K  C20  C  CR16  0  -0.246  -6.8008   1.1384   1.7797
 E4K  C21  C  CR16  0  -0.331  -7.6695   0.4230   0.9808
 E4K  C22  C  CR66  0   0.087  -7.1836  -0.3932  -0.0448
 E4K  C24  C  C     0  -0.480  -5.2360  -1.3593  -1.3573
 E4K  C27  C  C     0  -0.498  -8.1663  -1.1656  -0.8890
 E4K  O1   O  OH1   0  -0.606   2.3699   2.9403  -1.9794
 E4K  C28  C  C     0   0.481   1.4255   2.5993  -1.1082
 E4K  O2   O  O     0  -0.435   0.3500   3.1471  -1.0392
 E4K  N    N  NR15  0  -0.748   3.0557   0.8634  -0.4156
 E4K  C6   C  CR6   0   0.023   5.4173  -1.0278  -0.1667
 E4K  C5   C  CR16  0  -0.276   5.5634  -2.0237  -1.1297
 E4K  C4   C  CR16  0  -0.261   6.6668  -2.0492  -1.9703
 E4K  C    C  CH3   0  -0.742   6.3041   1.0232   1.0270
 E4K  C17  C  CH2   0  -0.174  -2.6765   0.8431   1.0320
 E4K  O    O  O2    0  -0.471  -3.6277   0.1331   0.2600
 E4K  C18  C  CR6   0   0.366  -4.9404   0.2590   0.5474
 E4K  C23  C  CR66  0  -0.052  -5.8113  -0.4913  -0.2645
 E4K  C25  C  C     0  -0.443  -6.2492  -2.3249  -1.9584
 E4K  C26  C  C     0  -0.443  -7.5770  -1.6295  -2.2119
 E4K  H1   H  HCR6  0   0.250   8.2669   0.6845  -0.7916
 E4K  H2   H  HCR6  0   0.256   8.5030  -1.0697  -2.4990
 E4K  H3   H  HCR6  0   0.251   4.8124  -2.6933   1.8959
 E4K  H4   H  HCR6  0   0.254   2.7861  -2.7270   3.2875
 E4K  H5   H  HCR6  0   0.248   0.9657  -1.1011   2.9227
 E4K  H6   H  HCH2  0   0.245  -0.2746   0.9580   2.3561
 E4K  H7   H  HCH2  0   0.253  -0.3942   2.3072   1.2496
 E4K  H8   H  HCH2  0   0.242  -1.2210   0.7520  -0.5414
 E4K  H9   H  HCH2  0   0.239  -1.1387  -0.5873   0.5974
 E4K  H10  H  HCR6  0   0.273  -4.7631   1.6406   2.1981
 E4K  H11  H  HCR6  0   0.251  -7.1831   1.7674   2.5738
 E4K  H12  H  HCR6  0   0.238  -8.7389   0.4929   1.1432
 E4K  H13  H  H     0   0.236  -4.8317  -0.7183  -2.1489
 E4K  H14  H  H     0   0.242  -4.3799  -1.9189  -0.9738
 E4K  H15  H  H     0   0.240  -8.5033  -2.0423  -0.3244
 E4K  H16  H  H     0   0.246  -9.0585  -0.5567  -1.0529
 E4K  H17  H  HOH1  0   0.492   2.0594   3.6679  -2.5384
 E4K  H18  H  HNR5  0   0.412   3.7314   1.0747  -1.1326
 E4K  H19  H  HCR6  0   0.250   4.7979  -2.7845  -1.2214
 E4K  H20  H  HCR6  0   0.256   6.7642  -2.8295  -2.7136
 E4K  H21  H  HCH3  0   0.248   6.2315   0.5814   2.0221
 E4K  H22  H  HCH3  0   0.251   7.1829   1.6658   1.0116
 E4K  H23  H  HCH3  0   0.244   5.4296   1.6626   0.9006
 E4K  H24  H  HCH2  0   0.220  -2.7645   0.5756   2.0918
 E4K  H25  H  HCH2  0   0.220  -2.8457   1.9238   0.9519
 E4K  H26  H  H     0   0.234  -5.8445  -2.7457  -2.8809
 E4K  H27  H  H     0   0.220  -6.4111  -3.1653  -1.2761
 E4K  H28  H  H     0   0.234  -8.2768  -2.2993  -2.7154
 E4K  H29  H  H     0   0.220  -7.4261  -0.7744  -2.8786

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
 E4K  O2   C28  double    1.209  0.020  1.209
 E4K  O1   C28  single    1.329  0.020  1.329
 E4K  C    C1   single    1.502  0.020  1.502
 E4K  C28  C13  single    1.460  0.020  1.460
 E4K  C16  C17  single    1.514  0.020  1.514
 E4K  C16  C15  single    1.531  0.020  1.531
 E4K  C2   C1   aromatic  1.393  0.020  1.393
 E4K  C2   C3   aromatic  1.388  0.020  1.388
 E4K  C13  N    aromatic  1.377  0.020  1.377
 E4K  C13  C14  aromatic  1.377  0.020  1.377
 E4K  C1   C6   aromatic  1.402  0.020  1.402
 E4K  C17  O    single    1.416  0.020  1.416
 E4K  N    C12  aromatic  1.355  0.020  1.355
 E4K  O    C18  single    1.350  0.020  1.350
 E4K  C14  C15  single    1.492  0.020  1.492
 E4K  C14  C11  aromatic  1.426  0.020  1.426
 E4K  C3   C4   aromatic  1.387  0.020  1.387
 E4K  C12  C11  aromatic  1.411  0.020  1.411
 E4K  C12  C7   aromatic  1.402  0.020  1.402
 E4K  C18  C19  aromatic  1.389  0.020  1.389
 E4K  C18  C23  aromatic  1.407  0.020  1.407
 E4K  C6   C7   single    1.482  0.020  1.482
 E4K  C6   C5   aromatic  1.393  0.020  1.393
 E4K  C11  C10  aromatic  1.403  0.020  1.403
 E4K  C19  C20  aromatic  1.391  0.020  1.391
 E4K  C24  C23  single    1.510  0.020  1.510
 E4K  C24  C25  single    1.523  0.020  1.523
 E4K  C7   C8   aromatic  1.381  0.020  1.381
 E4K  C23  C22  aromatic  1.393  0.020  1.393
 E4K  C4   C5   aromatic  1.387  0.020  1.387
 E4K  C20  C21  aromatic  1.380  0.020  1.380
 E4K  C10  C9   aromatic  1.376  0.020  1.376
 E4K  C8   C9   aromatic  1.409  0.020  1.409
 E4K  C25  C26  single    1.520  0.020  1.520
 E4K  C22  C21  aromatic  1.398  0.020  1.398
 E4K  C22  C27  single    1.508  0.020  1.508
 E4K  C26  C27  single    1.521  0.020  1.521
 E4K  C2   H1   single    0.930  0.020  1.080
 E4K  C3   H2   single    0.930  0.020  1.080
 E4K  C8   H3   single    0.930  0.020  1.080
 E4K  C9   H4   single    0.930  0.020  1.080
 E4K  C10  H5   single    0.930  0.020  1.080
 E4K  C15  H6   single    0.970  0.020  1.090
 E4K  C15  H7   single    0.970  0.020  1.090
 E4K  C16  H8   single    0.970  0.020  1.090
 E4K  C16  H9   single    0.970  0.020  1.090
 E4K  C19  H10  single    0.930  0.020  1.080
 E4K  C20  H11  single    0.930  0.020  1.080
 E4K  C21  H12  single    0.930  0.020  1.080
 E4K  C24  H13  single    0.970  0.020  1.090
 E4K  C24  H14  single    0.970  0.020  1.090
 E4K  C27  H15  single    0.970  0.020  1.090
 E4K  C27  H16  single    0.970  0.020  1.090
 E4K  O1   H17  single    0.850  0.020  0.980
 E4K  N    H18  single    0.860  0.020  1.020
 E4K  C5   H19  single    0.930  0.020  1.080
 E4K  C4   H20  single    0.930  0.020  1.080
 E4K  C    H21  single    0.970  0.020  1.090
 E4K  C    H22  single    0.970  0.020  1.090
 E4K  C    H23  single    0.970  0.020  1.090
 E4K  C17  H24  single    0.970  0.020  1.090
 E4K  C17  H25  single    0.970  0.020  1.090
 E4K  C25  H26  single    0.970  0.020  1.090
 E4K  C25  H27  single    0.970  0.020  1.090
 E4K  C26  H28  single    0.970  0.020  1.090
 E4K  C26  H29  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
 E4K  C    C1   C6   121.42  3.000
 E4K  C6   C1   C2   118.37  3.000
 E4K  C    C1   C2   120.18  3.000
 E4K  H1   C2   C3   119.44  3.000
 E4K  H1   C2   C1   119.03  3.000
 E4K  C3   C2   C1   121.52  3.000
 E4K  H2   C3   C4   120.33  3.000
 E4K  H2   C3   C2   119.84  3.000
 E4K  C4   C3   C2   119.83  3.000
 E4K  C6   C7   C12  121.10  3.000
 E4K  C6   C7   C8   122.69  3.000
 E4K  C12  C7   C8   116.18  3.000
 E4K  H3   C8   C9   119.10  3.000
 E4K  H3   C8   C7   118.79  3.000
 E4K  C9   C8   C7   122.11  3.000
 E4K  H4   C9   C10  119.92  3.000
 E4K  H4   C9   C8   118.90  3.000
 E4K  C10  C9   C8   121.18  3.000
 E4K  H5   C10  C11  120.84  3.000
 E4K  H5   C10  C9   120.66  3.000
 E4K  C11  C10  C9   118.50  3.000
 E4K  C14  C11  C12  107.42  3.000
 E4K  C12  C11  C10  119.24  3.000
 E4K  C14  C11  C10  133.33  3.000
 E4K  N    C12  C11  107.78  3.000
 E4K  C11  C12  C7   122.78  3.000
 E4K  N    C12  C7   129.43  3.000
 E4K  N    C13  C28  121.89  3.000
 E4K  N    C13  C14  109.75  3.000
 E4K  C28  C13  C14  128.36  3.000
 E4K  C15  C14  C13  128.66  3.000
 E4K  C15  C14  C11  125.40  3.000
 E4K  C13  C14  C11  105.88  3.000
 E4K  H7   C15  H6   106.40  3.000
 E4K  H7   C15  C16  109.57  3.000
 E4K  H6   C15  C16  109.35  3.000
 E4K  H7   C15  C14  110.43  3.000
 E4K  H6   C15  C14  109.15  3.000
 E4K  C16  C15  C14  111.79  3.000
 E4K  H9   C16  H8   107.29  3.000
 E4K  H9   C16  C17  109.64  3.000
 E4K  H8   C16  C17  109.75  3.000
 E4K  H9   C16  C15  109.73  3.000
 E4K  H8   C16  C15  109.29  3.000
 E4K  C17  C16  C15  111.07  3.000
 E4K  H10  C19  C18  121.40  3.000
 E4K  H10  C19  C20  119.36  3.000
 E4K  C18  C19  C20  119.24  3.000
 E4K  H11  C20  C21  120.23  3.000
 E4K  H11  C20  C19  119.37  3.000
 E4K  C21  C20  C19  120.40  3.000
 E4K  H12  C21  C22  119.37  3.000
 E4K  H12  C21  C20  120.06  3.000
 E4K  C22  C21  C20  120.57  3.000
 E4K  C23  C22  C27  121.16  3.000
 E4K  C27  C22  C21  118.89  3.000
 E4K  C23  C22  C21  119.95  3.000
 E4K  H14  C24  H13  105.32  3.000
 E4K  H14  C24  C25  109.58  3.000
 E4K  H13  C24  C25  109.34  3.000
 E4K  H14  C24  C23  109.82  3.000
 E4K  H13  C24  C23  109.10  3.000
 E4K  C25  C24  C23  113.37  3.000
 E4K  H16  C27  H15  105.79  3.000
 E4K  H16  C27  C26  110.86  3.000
 E4K  H15  C27  C26  108.87  3.000
 E4K  H16  C27  C22  109.30  3.000
 E4K  H15  C27  C22  108.76  3.000
 E4K  C26  C27  C22  112.99  3.000
 E4K  H17  O1   C28  110.06  3.000
 E4K  O2   C28  O1   123.59  3.000
 E4K  O1   C28  C13  112.09  3.000
 E4K  O2   C28  C13  124.32  3.000
 E4K  H18  N    C13  125.44  3.000
 E4K  H18  N    C12  125.32  3.000
 E4K  C13  N    C12  109.16  3.000
 E4K  C5   C6   C7   118.91  3.000
 E4K  C5   C6   C1   119.86  3.000
 E4K  C7   C6   C1   121.23  3.000
 E4K  H19  C5   C4   119.86  3.000
 E4K  H19  C5   C6   119.12  3.000
 E4K  C4   C5   C6   121.02  3.000
 E4K  H20  C4   C5   120.07  3.000
 E4K  H20  C4   C3   120.54  3.000
 E4K  C5   C4   C3   119.39  3.000
 E4K  H23  C    H22  107.43  3.000
 E4K  H23  C    H21  106.83  3.000
 E4K  H22  C    H21  107.79  3.000
 E4K  H23  C    C1   112.47  3.000
 E4K  H22  C    C1   110.79  3.000
 E4K  H21  C    C1   111.29  3.000
 E4K  H25  C17  H24  107.38  3.000
 E4K  H25  C17  O    110.53  3.000
 E4K  H24  C17  O    110.53  3.000
 E4K  H25  C17  C16  110.15  3.000
 E4K  H24  C17  C16  110.22  3.000
 E4K  O    C17  C16  108.05  3.000
 E4K  C18  O    C17  119.37  3.000
 E4K  C23  C18  O    115.42  3.000
 E4K  C23  C18  C19  121.08  3.000
 E4K  O    C18  C19  123.50  3.000
 E4K  C18  C23  C24  119.23  3.000
 E4K  C24  C23  C22  122.01  3.000
 E4K  C18  C23  C22  118.75  3.000
 E4K  H27  C25  H26  106.60  3.000
 E4K  H27  C25  C26  109.02  3.000
 E4K  H26  C25  C26  111.05  3.000
 E4K  H27  C25  C24  109.82  3.000
 E4K  H26  C25  C24  109.34  3.000
 E4K  C26  C25  C24  110.91  3.000
 E4K  H29  C26  H28  106.66  3.000
 E4K  H29  C26  C25  109.78  3.000
 E4K  H28  C26  C25  110.86  3.000
 E4K  H29  C26  C27  110.18  3.000
 E4K  H28  C26  C27  109.88  3.000
 E4K  C25  C26  C27  109.45  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
 E4K  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 E4K  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 E4K  CONST_05  C7   C6   C1   C2    180.00   0.0  0
 E4K  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 E4K  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 E4K  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 E4K  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 E4K  CONST_10  C13  N    C12  C7    180.00   0.0  0
 E4K  CONST_11  C14  C11  C12  C7    180.00   0.0  0
 E4K  CONST_12  C10  C11  C12  C7      0.00   0.0  0
 E4K  CONST_13  C4   C5   C6   C7    180.00   0.0  0
 E4K  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 E4K  CONST_15  N    C12  C7   C8    180.00   0.0  0
 E4K  CONST_16  C11  C12  C7   C8      0.00   0.0  0
 E4K  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 E4K  CONST_19  C14  C11  C10  C9    180.00   0.0  0
 E4K  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 E4K  CONST_21  C12  C7   C8   C9      0.00   0.0  0
 E4K  CONST_22  C6   C7   C8   C9    180.00   0.0  0
 E4K  CONST_23  C13  C14  C11  C10   180.00   0.0  0
 E4K  CONST_24  N    C12  C11  C10   180.00   0.0  0
 E4K  CONST_25  N    C13  C14  C11     0.00   0.0  0
 E4K  CONST_26  C13  N    C12  C11     0.00   0.0  0
 E4K  CONST_27  C6   C7   C12  C11   180.00   0.0  0
 E4K  CONST_28  C14  C13  N    C12     0.00   0.0  0
 E4K  CONST_29  C13  C14  C11  C12     0.00   0.0  0
 E4K  CONST_31  N    C12  C11  C14     0.00   0.0  0
 E4K  CONST_32  C22  C23  C18  C19     0.00   0.0  0
 E4K  CONST_33  C22  C21  C20  C19     0.00   0.0  0
 E4K  CONST_34  C23  C18  C19  C20     0.00   0.0  0
 E4K  CONST_35  C23  C22  C21  C20     0.00   0.0  0
 E4K  CONST_36  C18  C19  C20  C21     0.00   0.0  0
 E4K  CONST_37  C18  C23  C22  C21     0.00   0.0  0
 E4K  CONST_38  C6   C7   C12  N       0.00   0.0  0
 E4K  CONST_39  C    C1   C2   C3    180.00   0.0  0
 E4K  CONST_40  C    C1   C6   C7      0.00   0.0  0
 E4K  CONST_41  C15  C14  C11  C10     0.00   0.0  0
 E4K  CONST_42  C28  C13  C14  C11   180.00   0.0  0
 E4K  CONST_43  C28  C13  N    C12   180.00   0.0  0
 E4K  CONST_44  C15  C14  C11  C12   180.00   0.0  0
 E4K  CONST_45  N    C13  C14  C15   180.00   0.0  0
 E4K  CONST_46  O    C18  C19  C20   180.00   0.0  0
 E4K  CONST_47  O    C18  C23  C22   180.00   0.0  0
 E4K  CONST_48  O    C18  C23  C24     0.00   0.0  0
 E4K  CONST_49  C    C1   C6   C5    180.00   0.0  0
 E4K  CONST_50  H2   C3   C2   C1    180.00   0.0  0
 E4K  CONST_51  H19  C5   C6   C1    180.00   0.0  0
 E4K  CONST_52  H20  C4   C3   C2    180.00   0.0  0
 E4K  CONST_53  H18  N    C12  C7      0.00   0.0  0
 E4K  CONST_54  H4   C9   C8   C7    180.00   0.0  0
 E4K  CONST_55  H5   C10  C9   C8    180.00   0.0  0
 E4K  CONST_56  H3   C8   C9   C10   180.00   0.0  0
 E4K  CONST_57  H12  C21  C20  C19   180.00   0.0  0
 E4K  CONST_58  H10  C19  C20  C21   180.00   0.0  0
 E4K  CONST_59  H11  C20  C21  C22   180.00   0.0  0
 E4K  CONST_60  H1   C2   C1   C6    180.00   0.0  0
 E4K  CONST_61  H17  O1   C28  C13   180.00   0.0  0
 E4K  Var_01    C26  C27  C22  C21   161.06  30.0  1
 E4K  Var_02    C25  C24  C23  C22   -12.96  30.0  1
 E4K  Var_03    C25  C26  C27  C22    49.98  30.0  1
 E4K  Var_04    C27  C26  C25  C24   -63.16  30.0  1
 E4K  Var_05    C26  C25  C24  C23    44.01  30.0  1
 E4K  Var_06    C16  C15  C14  C11   -91.92  30.0  2
 E4K  Var_07    O2   C28  C13  C14    -3.09  30.0  2
 E4K  Var_08    C23  C18  O    C17  -179.50  30.0  2
 E4K  Var_09    H21  C    C1   C2   -121.29  30.0  2
 E4K  Var_10    C17  C16  C15  C14  -179.17  30.0  2
 E4K  Var_11    H24  C17  O    C18    57.95  30.0  1
 E4K  Var_12    O    C17  C16  C15   179.56  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
 E4K  plan-1  C1   0.020
 E4K  plan-1  C2   0.020
 E4K  plan-1  C3   0.020
 E4K  plan-1  C7   0.020
 E4K  plan-1  C6   0.020
 E4K  plan-1  C5   0.020
 E4K  plan-1  C4   0.020
 E4K  plan-1  C    0.020
 E4K  plan-1  H1   0.020
 E4K  plan-1  H2   0.020
 E4K  plan-1  H19  0.020
 E4K  plan-1  H20  0.020
 E4K  plan-2  C7   0.020
 E4K  plan-2  C8   0.020
 E4K  plan-2  C9   0.020
 E4K  plan-2  C10  0.020
 E4K  plan-2  C11  0.020
 E4K  plan-2  C12  0.020
 E4K  plan-2  C13  0.020
 E4K  plan-2  C14  0.020
 E4K  plan-2  C15  0.020
 E4K  plan-2  C28  0.020
 E4K  plan-2  N    0.020
 E4K  plan-2  C6   0.020
 E4K  plan-2  H3   0.020
 E4K  plan-2  H4   0.020
 E4K  plan-2  H5   0.020
 E4K  plan-2  H18  0.020
 E4K  plan-3  C19  0.020
 E4K  plan-3  C20  0.020
 E4K  plan-3  C21  0.020
 E4K  plan-3  C22  0.020
 E4K  plan-3  C24  0.020
 E4K  plan-3  C27  0.020
 E4K  plan-3  O    0.020
 E4K  plan-3  C18  0.020
 E4K  plan-3  C23  0.020
 E4K  plan-3  H10  0.020
 E4K  plan-3  H11  0.020
 E4K  plan-3  H12  0.020
 E4K  plan-4  C13  0.020
 E4K  plan-4  O1   0.020
 E4K  plan-4  C28  0.020
 E4K  plan-4  O2   0.020
 E4K  plan-4  H17  0.020

