# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 17:16:37 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
#
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
 D9N  D9N  'methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate'  ligand  64  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D9N
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
 D9N  C1   C  CR16  0  -0.341  -5.0873  -5.1949  -0.0642
 D9N  C2   C  CR16  0  -0.202  -3.8708  -4.5235  -0.1164
 D9N  C3   C  CR16  0  -0.239  -6.0247   3.1814   1.2721
 D9N  C7   C  CR16  0  -0.276   5.2030  -1.3897  -0.5846
 D9N  C8   C  CR16  0  -0.291   5.1022  -0.7098   1.7143
 D9N  C9   C  CR16  0  -0.219   6.2590  -0.5229  -0.8054
 D9N  C10  C  CR16  0  -0.217   6.1622   0.1606   1.5130
 D9N  C11  C  CR15  0  -0.343  -1.3195  -3.0543   0.3847
 D9N  C12  C  CR16  0  -0.059  -6.2330  -4.4398   0.0615
 D9N  C13  C  CR15  0  -0.588  -2.2823  -1.1950  -0.5914
 D9N  C14  C  CR6   0  -0.076  -3.8150  -3.1390  -0.0446
 D9N  C15  C  CR5   0   0.225  -2.5231  -2.4407  -0.0851
 D9N  C16  C  CR6   0  -0.092  -5.4262   3.7397   0.1469
 D9N  C19  C  CR6   0  -0.190   6.7307   0.2460   0.2508
 D9N  C20  C  CR6   0   0.498  -5.0603  -2.4849   0.0803
 D9N  C21  C  CR5   0   0.122  -0.2216  -2.2669   0.2159
 D9N  C22  C  C     0   0.595  -5.1530   5.1995   0.1472
 D9N  C24  C  CH3   0  -0.672  10.8095   1.1345   0.0579
 D9N  C27  C  CH2   0  -0.230  -6.2881  -0.4665   0.2842
 D9N  N29  N  N     0  -0.461  -6.2139  -3.1101   0.1348
 D9N  C4   C  CR16  0  -0.252  -5.1065   2.9178  -0.9347
 D9N  C5   C  CR16  0  -0.295  -6.2951   1.8227   1.3186
 D9N  C6   C  CR16  0  -0.269  -5.3857   1.5638  -0.8843
 D9N  C17  C  CR6   0   0.162   4.6136  -1.4909   0.6728
 D9N  C18  C  CR6   0   0.090  -5.9814   1.0011   0.2428
 D9N  C23  C  C     0   0.568   2.1533  -1.8097   0.4012
 D9N  C26  C  CH2   0  -0.703   3.4545  -2.4141   0.8888
 D9N  C28  C  CH2   0  -0.589   9.5399   0.3207   0.2401
 D9N  N30  N  NH1   0  -0.711   1.0679  -2.5967   0.5910
 D9N  O31  O  O     0  -0.446  -5.4203   5.9314   1.0698
 D9N  O32  O  O     0  -0.450   2.0682  -0.7145  -0.1212
 D9N  O33  O  OS    0  -0.673   8.0753   1.7747  -1.4159
 D9N  O34  O  OS    0  -0.672   8.0692   2.3757   1.0224
 D9N  O35  O  O2    0  -0.468  -5.0468  -1.1522   0.1579
 D9N  O36  O  O2    0  -0.456  -4.5848   5.6128  -0.9732
 D9N  S37  S  S2    0   0.254  -0.6237  -0.7580  -0.5211
 D9N  H1   H  HCR6  0   0.269  -5.1358  -6.2726  -0.1235
 D9N  H2   H  HCR6  0   0.270  -2.9557  -5.0905  -0.2294
 D9N  H3   H  HCR6  0   0.265  -6.2776   3.8052   2.1187
 D9N  H4   H  HCR6  0   0.268   4.8347  -1.9944  -1.4039
 D9N  H5   H  HCR6  0   0.269   4.6532  -0.7782   2.6971
 D9N  H6   H  HCR6  0   0.284   6.7010  -0.4507  -1.7901
 D9N  H7   H  HCR6  0   0.284   6.5301   0.7623   2.3330
 D9N  H8   H  HCR5  0   0.273  -1.2749  -4.0290   0.8517
 D9N  H9   H  HCR6  0   0.266  -7.2087  -4.9094   0.1072
 D9N  H10  H  HCR5  0   0.286  -2.9815  -0.5041  -1.0319
 D9N  H11  H  HCH3  0   0.250  10.8804   1.9409   0.7856
 D9N  H12  H  HCH3  0   0.266  11.6683   0.4805   0.1996
 D9N  H13  H  HCH3  0   0.250  10.8754   1.5572  -0.9431
 D9N  H14  H  HCH2  0   0.248  -6.7831  -0.7361   1.2200
 D9N  H15  H  HCH2  0   0.250  -6.9593  -0.7394  -0.5344
 D9N  H16  H  HCR6  0   0.267  -4.6447   3.3250  -1.8231
 D9N  H17  H  HCR6  0   0.265  -6.7528   1.4003   2.2043
 D9N  H18  H  HCR6  0   0.261  -5.1412   0.9425  -1.7372
 D9N  H19  H  HCH3  0   0.254  -3.8297   7.1289  -2.0664
 D9N  H20  H  HCH3  0   0.241  -5.1732   7.6161  -1.0124
 D9N  H21  H  HCH3  0   0.241  -3.5643   7.3127  -0.3204
 D9N  H22  H  HCH2  0   0.313   3.6170  -3.3612   0.3658
 D9N  H23  H  HCH2  0   0.312   3.3503  -2.6653   1.9474
 D9N  H24  H  HCH2  0   0.299   9.4775  -0.4992  -0.4768
 D9N  H25  H  HCH2  0   0.300   9.4606  -0.0936   1.2460
 D9N  H26  H  HNH1  0   0.431   1.1898  -3.4996   1.0268
 D9N  S38  S  S     0   1.207   8.0935   1.3465  -0.0170
 D9N  C25  C  CH3   0  -0.423  -4.2759   7.0021  -1.0847

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
 D9N  O31  C22  double    1.208  0.020  1.208
 D9N  C4   C6   aromatic  1.383  0.020  1.383
 D9N  C4   C16  aromatic  1.396  0.020  1.396
 D9N  C6   C18  aromatic  1.394  0.020  1.394
 D9N  O32  C23  double    1.216  0.020  1.216
 D9N  S37  C13  aromatic  1.717  0.020  1.717
 D9N  S37  C21  aromatic  1.727  0.020  1.727
 D9N  C22  C16  single    1.485  0.020  1.485
 D9N  C22  O36  single    1.322  0.020  1.322
 D9N  C16  C3   aromatic  1.391  0.020  1.391
 D9N  C18  C27  single    1.500  0.020  1.500
 D9N  C18  C5   aromatic  1.389  0.020  1.389
 D9N  C27  O35  single    1.424  0.020  1.424
 D9N  C13  C15  aromatic  1.366  0.020  1.366
 D9N  O35  C20  single    1.335  0.020  1.335
 D9N  C23  C26  single    1.515  0.020  1.515
 D9N  C23  N30  single    1.354  0.020  1.354
 D9N  C3   C5   aromatic  1.386  0.020  1.386
 D9N  O36  C25  single    1.428  0.020  1.428
 D9N  C26  C17  single    1.497  0.020  1.497
 D9N  C8   C10  aromatic  1.386  0.020  1.386
 D9N  C8   C17  aromatic  1.391  0.020  1.391
 D9N  C21  N30  single    1.383  0.020  1.383
 D9N  C21  C11  aromatic  1.362  0.020  1.362
 D9N  C15  C11  aromatic  1.430  0.020  1.430
 D9N  C15  C14  single    1.469  0.020  1.469
 D9N  C10  C19  aromatic  1.387  0.020  1.387
 D9N  C17  C7   aromatic  1.392  0.020  1.392
 D9N  C20  C14  aromatic  1.412  0.020  1.412
 D9N  C20  N29  aromatic  1.313  0.020  1.313
 D9N  C14  C2   aromatic  1.387  0.020  1.387
 D9N  N29  C12  aromatic  1.332  0.020  1.332
 D9N  C24  C28  single    1.519  0.020  1.519
 D9N  C19  C9   aromatic  1.389  0.020  1.389
 D9N  C19  S38  single    1.772  0.020  1.772
 D9N  C7   C9   aromatic  1.384  0.020  1.384
 D9N  C28  S38  single    1.792  0.020  1.792
 D9N  O34  S38  double    1.463  0.020  1.463
 D9N  S38  O33  double    1.463  0.020  1.463
 D9N  C2   C1   aromatic  1.390  0.020  1.390
 D9N  C12  C1   aromatic  1.378  0.020  1.378
 D9N  C1   H1   single    0.930  0.020  1.080
 D9N  C2   H2   single    0.930  0.020  1.080
 D9N  C3   H3   single    0.930  0.020  1.080
 D9N  C7   H4   single    0.930  0.020  1.080
 D9N  C8   H5   single    0.930  0.020  1.080
 D9N  C9   H6   single    0.930  0.020  1.080
 D9N  C10  H7   single    0.930  0.020  1.080
 D9N  C11  H8   single    0.930  0.020  1.080
 D9N  C12  H9   single    0.930  0.020  1.080
 D9N  C13  H10  single    0.930  0.020  1.080
 D9N  C24  H11  single    0.970  0.020  1.090
 D9N  C24  H12  single    0.970  0.020  1.090
 D9N  C24  H13  single    0.970  0.020  1.090
 D9N  C27  H14  single    0.970  0.020  1.090
 D9N  C27  H15  single    0.970  0.020  1.090
 D9N  C4   H16  single    0.930  0.020  1.080
 D9N  C5   H17  single    0.930  0.020  1.080
 D9N  C6   H18  single    0.930  0.020  1.080
 D9N  C25  H19  single    0.970  0.020  1.090
 D9N  C25  H20  single    0.970  0.020  1.090
 D9N  C25  H21  single    0.970  0.020  1.090
 D9N  C26  H22  single    0.970  0.020  1.090
 D9N  C26  H23  single    0.970  0.020  1.090
 D9N  C28  H24  single    0.970  0.020  1.090
 D9N  C28  H25  single    0.970  0.020  1.090
 D9N  N30  H26  single    0.860  0.020  1.020

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
 D9N  H1   C1   C12  120.95  3.000
 D9N  H1   C1   C2   121.26  3.000
 D9N  C12  C1   C2   117.79  3.000
 D9N  H2   C2   C14  119.61  3.000
 D9N  H2   C2   C1   119.38  3.000
 D9N  C14  C2   C1   121.00  3.000
 D9N  H3   C3   C5   119.57  3.000
 D9N  H3   C3   C16  120.14  3.000
 D9N  C5   C3   C16  120.29  3.000
 D9N  H4   C7   C17  119.92  3.000
 D9N  H4   C7   C9   119.25  3.000
 D9N  C17  C7   C9   120.84  3.000
 D9N  H5   C8   C17  119.92  3.000
 D9N  H5   C8   C10  119.25  3.000
 D9N  C17  C8   C10  120.84  3.000
 D9N  H6   C9   C19  121.09  3.000
 D9N  H6   C9   C7   119.92  3.000
 D9N  C19  C9   C7   118.98  3.000
 D9N  H7   C10  C19  121.08  3.000
 D9N  H7   C10  C8   119.95  3.000
 D9N  C19  C10  C8   118.96  3.000
 D9N  H8   C11  C21  122.78  3.000
 D9N  H8   C11  C15  124.27  3.000
 D9N  C21  C11  C15  112.93  3.000
 D9N  H9   C12  N29  116.31  3.000
 D9N  H9   C12  C1   120.99  3.000
 D9N  N29  C12  C1   122.70  3.000
 D9N  H10  C13  S37  118.72  3.000
 D9N  H10  C13  C15  128.47  3.000
 D9N  S37  C13  C15  112.78  3.000
 D9N  C20  C14  C15  123.90  3.000
 D9N  C20  C14  C2   115.55  3.000
 D9N  C15  C14  C2   120.55  3.000
 D9N  C14  C15  C13  126.78  3.000
 D9N  C14  C15  C11  121.80  3.000
 D9N  C13  C15  C11  111.39  3.000
 D9N  C4   C16  C22  122.47  3.000
 D9N  C22  C16  C3   118.26  3.000
 D9N  C4   C16  C3   119.27  3.000
 D9N  S38  C19  C10  119.41  3.000
 D9N  S38  C19  C9   119.34  3.000
 D9N  C10  C19  C9   121.25  3.000
 D9N  O35  C20  N29  118.80  3.000
 D9N  N29  C20  C14  123.90  3.000
 D9N  O35  C20  C14  117.30  3.000
 D9N  S37  C21  N30  122.78  3.000
 D9N  N30  C21  C11  125.47  3.000
 D9N  S37  C21  C11  111.74  3.000
 D9N  O36  C22  O31  123.57  3.000
 D9N  O36  C22  C16  112.71  3.000
 D9N  O31  C22  C16  123.72  3.000
 D9N  H13  C24  H12  107.77  3.000
 D9N  H13  C24  H11  108.86  3.000
 D9N  H12  C24  H11  107.85  3.000
 D9N  H13  C24  C28  111.65  3.000
 D9N  H12  C24  C28  108.77  3.000
 D9N  H11  C24  C28  111.79  3.000
 D9N  H15  C27  H14  107.55  3.000
 D9N  H15  C27  O35  110.40  3.000
 D9N  H14  C27  O35  110.62  3.000
 D9N  H15  C27  C18  110.44  3.000
 D9N  H14  C27  C18  110.96  3.000
 D9N  O35  C27  C18  106.89  3.000
 D9N  C20  N29  C12  119.05  3.000
 D9N  H16  C4   C6   119.00  3.000
 D9N  H16  C4   C16  120.87  3.000
 D9N  C6   C4   C16  120.13  3.000
 D9N  H17  C5   C18  119.87  3.000
 D9N  H17  C5   C3   119.49  3.000
 D9N  C18  C5   C3   120.64  3.000
 D9N  H18  C6   C18  120.12  3.000
 D9N  H18  C6   C4   119.16  3.000
 D9N  C18  C6   C4   120.72  3.000
 D9N  C26  C17  C8   120.68  3.000
 D9N  C8   C17  C7   119.13  3.000
 D9N  C26  C17  C7   120.18  3.000
 D9N  C6   C18  C5   118.95  3.000
 D9N  C5   C18  C27  120.73  3.000
 D9N  C6   C18  C27  120.32  3.000
 D9N  O32  C23  N30  121.83  3.000
 D9N  N30  C23  C26  114.29  3.000
 D9N  O32  C23  C26  123.88  3.000
 D9N  H23  C26  H22  106.15  3.000
 D9N  H23  C26  C23  108.75  3.000
 D9N  H22  C26  C23  108.60  3.000
 D9N  H23  C26  C17  110.80  3.000
 D9N  H22  C26  C17  110.48  3.000
 D9N  C23  C26  C17  111.86  3.000
 D9N  H25  C28  H24  108.45  3.000
 D9N  H25  C28  S38  106.92  3.000
 D9N  H24  C28  S38  106.85  3.000
 D9N  H25  C28  C24  112.02  3.000
 D9N  H24  C28  C24  111.82  3.000
 D9N  S38  C28  C24  110.53  3.000
 D9N  H26  N30  C23  118.90  3.000
 D9N  H26  N30  C21  116.29  3.000
 D9N  C23  N30  C21  124.81  3.000
 D9N  C27  O35  C20  118.50  3.000
 D9N  C25  O36  C22  117.60  3.000
 D9N  C21  S37  C13   91.15  3.000
 D9N  O34  S38  O33  118.24  3.000
 D9N  O33  S38  C28  108.35  3.000
 D9N  O34  S38  C28  108.32  3.000
 D9N  O33  S38  C19  108.46  3.000
 D9N  O34  S38  C19  108.46  3.000
 D9N  C28  S38  C19  104.10  3.000
 D9N  H21  C25  H20  109.32  3.000
 D9N  H21  C25  H19  109.42  3.000
 D9N  H20  C25  H19  109.42  3.000
 D9N  H21  C25  O36  111.34  3.000
 D9N  H20  C25  O36  111.41  3.000
 D9N  H19  C25  O36  105.85  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
 D9N  CONST_01  C15  C14  C2   C1    180.00   0.0  0
 D9N  CONST_02  C20  C14  C2   C1      0.00   0.0  0
 D9N  CONST_03  C20  N29  C12  C1      0.00   0.0  0
 D9N  CONST_06  N29  C20  C14  C2      0.00   0.0  0
 D9N  CONST_07  N29  C12  C1   C2      0.00   0.0  0
 D9N  CONST_08  C6   C4   C16  C3      0.00   0.0  0
 D9N  CONST_09  C6   C18  C5   C3      0.00   0.0  0
 D9N  CONST_10  C10  C8   C17  C7      0.00   0.0  0
 D9N  CONST_11  C10  C19  C9   C7      0.00   0.0  0
 D9N  CONST_12  C9   C19  C10  C8      0.00   0.0  0
 D9N  CONST_13  C9   C7   C17  C8      0.00   0.0  0
 D9N  CONST_14  C13  S37  C21  C11     0.00   0.0  0
 D9N  CONST_15  S37  C13  C15  C11     0.00   0.0  0
 D9N  CONST_17  C14  C20  N29  C12     0.00   0.0  0
 D9N  CONST_18  C14  C2   C1   C12     0.00   0.0  0
 D9N  CONST_19  C21  C11  C15  C13     0.00   0.0  0
 D9N  CONST_21  S37  C13  C15  C14   180.00   0.0  0
 D9N  CONST_22  C21  C11  C15  C14   180.00   0.0  0
 D9N  CONST_23  C21  S37  C13  C15     0.00   0.0  0
 D9N  CONST_24  S37  C21  C11  C15     0.00   0.0  0
 D9N  CONST_25  N29  C20  C14  C15   180.00   0.0  0
 D9N  CONST_26  C18  C6   C4   C16     0.00   0.0  0
 D9N  CONST_27  C18  C5   C3   C16     0.00   0.0  0
 D9N  CONST_28  C17  C8   C10  C19     0.00   0.0  0
 D9N  CONST_29  C17  C7   C9   C19     0.00   0.0  0
 D9N  CONST_30  C5   C18  C6   C4      0.00   0.0  0
 D9N  CONST_31  C5   C3   C16  C4      0.00   0.0  0
 D9N  CONST_32  O35  C20  C14  C2    180.00   0.0  0
 D9N  CONST_33  C27  C18  C5   C3    180.00   0.0  0
 D9N  CONST_34  S38  C19  C9   C7    180.00   0.0  0
 D9N  CONST_35  S38  C19  C10  C8    180.00   0.0  0
 D9N  CONST_36  C26  C17  C7   C9    180.00   0.0  0
 D9N  CONST_37  C26  C17  C8   C10   180.00   0.0  0
 D9N  CONST_38  O35  C20  N29  C12   180.00   0.0  0
 D9N  CONST_39  N30  C21  S37  C13   180.00   0.0  0
 D9N  CONST_40  N30  C21  C11  C15   180.00   0.0  0
 D9N  CONST_41  O35  C20  C14  C15     0.00   0.0  0
 D9N  CONST_42  C6   C4   C16  C22   180.00   0.0  0
 D9N  CONST_43  C5   C3   C16  C22   180.00   0.0  0
 D9N  CONST_44  C4   C6   C18  C27   180.00   0.0  0
 D9N  CONST_45  H9   C12  C1   C2    180.00   0.0  0
 D9N  CONST_46  H16  C4   C16  C3    180.00   0.0  0
 D9N  CONST_47  H5   C8   C17  C7    180.00   0.0  0
 D9N  CONST_48  H4   C7   C17  C8    180.00   0.0  0
 D9N  CONST_49  H7   C10  C19  C9    180.00   0.0  0
 D9N  CONST_50  H6   C9   C19  C10   180.00   0.0  0
 D9N  CONST_51  H10  C13  C15  C11   180.00   0.0  0
 D9N  CONST_52  H2   C2   C1   C12   180.00   0.0  0
 D9N  CONST_53  H8   C11  C15  C13   180.00   0.0  0
 D9N  CONST_54  H1   C1   C2   C14   180.00   0.0  0
 D9N  CONST_55  H18  C6   C4   C16   180.00   0.0  0
 D9N  CONST_56  H17  C5   C3   C16   180.00   0.0  0
 D9N  CONST_57  H3   C3   C16  C4    180.00   0.0  0
 D9N  CONST_58  C23  N30  C21  C11   180.00   0.0  0
 D9N  CONST_59  S37  C21  N30  C23     0.00   0.0  0
 D9N  CONST_60  H26  N30  C21  C11     0.00   0.0  0
 D9N  CONST_61  O32  C23  N30  C21     0.00   0.0  0
 D9N  CONST_62  C26  C23  N30  C21   180.00   0.0  0
 D9N  Var_01    O31  C22  C16  C3      0.04  30.0  1
 D9N  Var_02    C23  C26  C17  C7    -79.71  30.0  3
 D9N  Var_03    C28  S38  C19  C9    -86.40  30.0  2
 D9N  Var_04    C18  C27  O35  C20  -175.75  30.0  1
 D9N  Var_05    N29  C20  O35  C27    -0.57  30.0  2
 D9N  Var_06    O35  C27  C18  C5   -119.25  30.0  2
 D9N  Var_07    C24  C28  S38  C19  -179.41  30.0  1
 D9N  Var_08    O32  C23  C26  C17     1.07  30.0  1
 D9N  Var_09    H19  C25  O36  C22  -179.62  30.0  3
 D9N  Var_10    H11  C24  C28  S38    62.18  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
 D9N  plan-1  C11  0.020
 D9N  plan-1  C13  0.020
 D9N  plan-1  C14  0.020
 D9N  plan-1  C15  0.020
 D9N  plan-1  C21  0.020
 D9N  plan-1  N30  0.020
 D9N  plan-1  S37  0.020
 D9N  plan-1  H8   0.020
 D9N  plan-1  H10  0.020
 D9N  plan-2  C7   0.020
 D9N  plan-2  C8   0.020
 D9N  plan-2  C9   0.020
 D9N  plan-2  C10  0.020
 D9N  plan-2  C19  0.020
 D9N  plan-2  C17  0.020
 D9N  plan-2  C26  0.020
 D9N  plan-2  H4   0.020
 D9N  plan-2  H5   0.020
 D9N  plan-2  H6   0.020
 D9N  plan-2  H7   0.020
 D9N  plan-2  S38  0.020
 D9N  plan-3  C1   0.020
 D9N  plan-3  C2   0.020
 D9N  plan-3  C12  0.020
 D9N  plan-3  C14  0.020
 D9N  plan-3  C15  0.020
 D9N  plan-3  C20  0.020
 D9N  plan-3  N29  0.020
 D9N  plan-3  O35  0.020
 D9N  plan-3  H1   0.020
 D9N  plan-3  H2   0.020
 D9N  plan-3  H9   0.020
 D9N  plan-4  C3   0.020
 D9N  plan-4  C16  0.020
 D9N  plan-4  C22  0.020
 D9N  plan-4  C27  0.020
 D9N  plan-4  C4   0.020
 D9N  plan-4  C5   0.020
 D9N  plan-4  C6   0.020
 D9N  plan-4  C18  0.020
 D9N  plan-4  H3   0.020
 D9N  plan-4  H16  0.020
 D9N  plan-4  H17  0.020
 D9N  plan-4  H18  0.020
 D9N  plan-5  C21  0.020
 D9N  plan-5  C23  0.020
 D9N  plan-5  C26  0.020
 D9N  plan-5  N30  0.020
 D9N  plan-5  O32  0.020
 D9N  plan-5  H26  0.020
 D9N  plan-6  C16  0.020
 D9N  plan-6  C22  0.020
 D9N  plan-6  O31  0.020
 D9N  plan-6  O36  0.020

