# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:06:49 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O)N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)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
 S74  S74  '3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid'  ligand  67  36  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S74
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
 S74  C26  C  CR16   0  -0.277  -7.4489   2.8868  -2.1370
 S74  C32  C  CR16   0  -0.269  -7.5233  -3.2657  -0.9265
 S74  C25  C  CR16   0  -0.236  -6.7344   1.7591  -2.5197
 S74  C27  C  CR16   0  -0.242  -7.3043   3.3763  -0.8462
 S74  C31  C  CR16   0  -0.242  -6.1480  -3.4230  -1.0373
 S74  C33  C  CR16   0  -0.242  -8.0357  -2.2018  -0.1942
 S74  C24  C  CR16   0  -0.323  -5.8864   1.1243  -1.6235
 S74  C28  C  CR16   0  -0.324  -6.4544   2.7403   0.0476
 S74  C30  C  CR16   0  -0.308  -5.2906  -2.5218  -0.4193
 S74  C34  C  CR16   0  -0.277  -7.1767  -1.3013   0.4190
 S74  C12  C  CR16   0  -0.316   6.3114  -0.2864   0.8990
 S74  C14  C  CR16   0  -0.290   6.4155   1.4744  -0.6925
 S74  C11  C  CR16   0  -0.360   4.9385  -0.0991   1.0403
 S74  C15  C  CR16   0  -0.338   5.0537   1.6768  -0.5698
 S74  C23  C  CR6    0   0.210  -5.7309   1.6064  -0.3234
 S74  C29  C  CR6    0   0.074  -5.7959  -1.4521   0.3146
 S74  C13  C  CR6    0   0.118   7.0795   0.4874   0.0396
 S74  C10  C  CR6    0   0.369   4.2976   0.8902   0.3028
 S74  C18  C  C      0   0.413  10.4435  -0.5418  -1.6957
 S74  C3   C  C      0   0.737  -1.6296  -0.8069   1.1579
 S74  C1   C  CH2    0  -0.448   0.9205   1.4012   1.5055
 S74  C19  C  CH2    0  -0.473   1.6889  -0.8619   0.7463
 S74  C6   C  CH2    0  -0.370  -0.0772   0.6900   2.4136
 S74  C8   C  CH2    0  -0.328   0.6486  -1.4865   1.6751
 S74  C21  C  CH1    0  -0.404  -4.8479   0.9733   0.6860
 S74  C22  C  CH1    0  -0.254  -4.8813  -0.5088   1.0109
 S74  C20  C  CH1    0  -0.009  -3.7024   0.0800   0.3171
 S74  C4   C  CH1    0   0.034   2.1269   0.5014   1.2740
 S74  C17  C  CH2    0  -0.578   8.9397  -0.2927  -1.4785
 S74  N5   N  NT     0  -0.482  -0.4769  -0.5887   1.8584
 S74  N2   N  NH1    0  -0.713  -2.4848   0.2531   1.0326
 S74  O36  O  O      0  -0.607  11.2090  -0.3591  -0.7290
 S74  O35  O  OC    -1  -0.631  10.7736  -0.9195  -2.8395
 S74  O7   O  O      0  -0.528  -1.9146  -1.9075   0.6994
 S74  O9   O  O2     0  -0.495   2.9784   1.1790   0.3613
 S74  H1   H  HCR6   0   0.252  -8.1106   3.3787  -2.8379
 S74  H2   H  HCR6   0   0.252  -8.1919  -3.9680  -1.4078
 S74  H3   H  HCR6   0   0.252  -6.8363   1.3687  -3.5242
 S74  H4   H  HCR6   0   0.253  -7.8507   4.2568  -0.5329
 S74  H5   H  HCR6   0   0.251  -5.7403  -4.2512  -1.6029
 S74  H6   H  HCR6   0   0.251  -9.1066  -2.0706  -0.1042
 S74  H7   H  HCR6   0   0.241  -5.3481   0.2462  -1.9556
 S74  H8   H  HCR6   0   0.248  -6.3495   3.1309   1.0532
 S74  H9   H  HCR6   0   0.258  -4.2178  -2.6484  -0.4979
 S74  H10  H  HCR6   0   0.243  -7.5826  -0.4673   0.9788
 S74  H11  H  HCR6   0   0.246   6.7873  -1.0650   1.4846
 S74  H12  H  HCR6   0   0.245   6.9770   2.1066  -1.3715
 S74  H13  H  HCR6   0   0.269   4.3989  -0.7350   1.7291
 S74  H14  H  HCR6   0   0.255   4.5636   2.4558  -1.1416
 S74  H15  H  HCH2   0   0.239   0.4483   1.6462   0.5488
 S74  H16  H  HCH2   0   0.255   1.2330   2.3387   1.9702
 S74  H17  H  HCH2   0   0.253   2.5361  -1.5445   0.6555
 S74  H18  H  HCH2   0   0.241   1.2601  -0.7427  -0.2536
 S74  H19  H  HCH2   0   0.262   0.3903   0.4976   3.3844
 S74  H20  H  HCH2   0   0.268  -0.9402   1.3167   2.6280
 S74  H21  H  HCH2   0   0.271   0.3046  -2.4368   1.2777
 S74  H22  H  HCH2   0   0.244   1.0947  -1.6910   2.6532
 S74  H23  H  HCH1   0   0.272  -4.6770   1.6001   1.5552
 S74  H24  H  HCH1   0   0.286  -4.7356  -0.7184   2.0670
 S74  H25  H  HCH1   0   0.267  -3.6016  -0.1582  -0.7398
 S74  H26  H  HCH1   0   0.226   2.6405   0.3727   2.2367
 S74  H27  H  HCH2   0   0.225   9.0865   1.2146   0.0477
 S74  H28  H  HCH2   0   0.226   8.9087  -0.4054   0.6720
 S74  H29  H  HCH2   0   0.223   8.5843   0.3782  -2.2680
 S74  H30  H  HCH2   0   0.228   8.4063  -1.2350  -1.6488
 S74  H31  H  HNH1   0   0.401  -2.1221   1.1917   1.0635
 S74  C16  C  CH2    0  -0.493   8.5603   0.2694  -0.1122

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
 S74  C27  C28  aromatic  1.388  0.020  1.388
 S74  C27  C26  aromatic  1.388  0.020  1.388
 S74  C28  C23  aromatic  1.395  0.020  1.395
 S74  C26  C25  aromatic  1.389  0.020  1.389
 S74  C23  C21  single    1.483  0.020  1.483
 S74  C23  C24  aromatic  1.395  0.020  1.395
 S74  C25  C24  aromatic  1.388  0.020  1.388
 S74  C30  C31  aromatic  1.389  0.020  1.389
 S74  C30  C29  aromatic  1.392  0.020  1.392
 S74  C31  C32  aromatic  1.389  0.020  1.389
 S74  C21  C22  single    1.518  0.020  1.518
 S74  C21  C20  single    1.499  0.020  1.499
 S74  C22  C29  single    1.487  0.020  1.487
 S74  C22  C20  single    1.489  0.020  1.489
 S74  C29  C34  aromatic  1.393  0.020  1.393
 S74  C32  C33  aromatic  1.389  0.020  1.389
 S74  C20  N2   single    1.423  0.020  1.423
 S74  C34  C33  aromatic  1.387  0.020  1.387
 S74  N2   C3   single    1.368  0.020  1.368
 S74  C3   O7   double    1.226  0.020  1.226
 S74  C3   N5   single    1.366  0.020  1.366
 S74  C8   N5   single    1.451  0.020  1.451
 S74  C8   C19  single    1.528  0.020  1.528
 S74  N5   C6   single    1.450  0.020  1.450
 S74  C19  C4   single    1.526  0.020  1.526
 S74  C6   C1   single    1.525  0.020  1.525
 S74  C1   C4   single    1.523  0.020  1.523
 S74  C4   O9   single    1.420  0.020  1.420
 S74  O9   C10  single    1.352  0.020  1.352
 S74  C10  C11  aromatic  1.391  0.020  1.391
 S74  C10  C15  aromatic  1.397  0.020  1.397
 S74  C11  C12  aromatic  1.393  0.020  1.393
 S74  C15  C14  aromatic  1.382  0.020  1.382
 S74  C12  C13  aromatic  1.388  0.020  1.388
 S74  C14  C13  aromatic  1.397  0.020  1.397
 S74  C13  C16  single    1.504  0.020  1.504
 S74  C16  C17  single    1.525  0.020  1.525
 S74  C17  C18  single    1.540  0.020  1.540
 S74  C18  O36  deloc     1.247  0.020  1.247
 S74  C18  O35  deloc     1.249  0.020  1.249
 S74  C26  H1   single    0.930  0.020  1.080
 S74  C32  H2   single    0.930  0.020  1.080
 S74  C25  H3   single    0.930  0.020  1.080
 S74  C27  H4   single    0.930  0.020  1.080
 S74  C31  H5   single    0.930  0.020  1.080
 S74  C33  H6   single    0.930  0.020  1.080
 S74  C24  H7   single    0.930  0.020  1.080
 S74  C28  H8   single    0.930  0.020  1.080
 S74  C30  H9   single    0.930  0.020  1.080
 S74  C34  H10  single    0.930  0.020  1.080
 S74  C12  H11  single    0.930  0.020  1.080
 S74  C14  H12  single    0.930  0.020  1.080
 S74  C11  H13  single    0.930  0.020  1.080
 S74  C15  H14  single    0.930  0.020  1.080
 S74  C1   H15  single    0.970  0.020  1.090
 S74  C1   H16  single    0.970  0.020  1.090
 S74  C19  H17  single    0.970  0.020  1.090
 S74  C19  H18  single    0.970  0.020  1.090
 S74  C6   H19  single    0.970  0.020  1.090
 S74  C6   H20  single    0.970  0.020  1.090
 S74  C8   H21  single    0.970  0.020  1.090
 S74  C8   H22  single    0.970  0.020  1.090
 S74  C21  H23  single    0.970  0.020  1.090
 S74  C22  H24  single    0.970  0.020  1.090
 S74  C20  H25  single    0.970  0.020  1.090
 S74  C4   H26  single    0.970  0.020  1.090
 S74  C16  H27  single    0.970  0.020  1.090
 S74  C16  H28  single    0.970  0.020  1.090
 S74  C17  H29  single    0.970  0.020  1.090
 S74  C17  H30  single    0.970  0.020  1.090
 S74  N2   H31  single    0.890  0.020  1.040

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
 S74  H1   C26  C27  120.38  3.000
 S74  H1   C26  C25  120.35  3.000
 S74  C27  C26  C25  119.27  3.000
 S74  H2   C32  C33  120.22  3.000
 S74  H2   C32  C31  120.18  3.000
 S74  C33  C32  C31  119.60  3.000
 S74  H3   C25  C24  119.46  3.000
 S74  H3   C25  C26  120.01  3.000
 S74  C24  C25  C26  120.53  3.000
 S74  H4   C27  C28  119.71  3.000
 S74  H4   C27  C26  120.22  3.000
 S74  C28  C27  C26  120.08  3.000
 S74  H5   C31  C30  119.76  3.000
 S74  H5   C31  C32  120.08  3.000
 S74  C30  C31  C32  120.16  3.000
 S74  H6   C33  C34  119.80  3.000
 S74  H6   C33  C32  120.09  3.000
 S74  C34  C33  C32  120.11  3.000
 S74  H7   C24  C23  120.72  3.000
 S74  H7   C24  C25  118.49  3.000
 S74  C23  C24  C25  120.79  3.000
 S74  H8   C28  C23  119.30  3.000
 S74  H8   C28  C27  119.45  3.000
 S74  C23  C28  C27  121.25  3.000
 S74  H9   C30  C29  119.18  3.000
 S74  H9   C30  C31  120.22  3.000
 S74  C29  C30  C31  120.60  3.000
 S74  H10  C34  C29  119.57  3.000
 S74  H10  C34  C33  119.74  3.000
 S74  C29  C34  C33  120.68  3.000
 S74  H11  C12  C13  119.45  3.000
 S74  H11  C12  C11  118.32  3.000
 S74  C13  C12  C11  122.23  3.000
 S74  H12  C14  C13  119.60  3.000
 S74  H12  C14  C15  118.71  3.000
 S74  C13  C14  C15  121.69  3.000
 S74  H13  C11  C10  121.74  3.000
 S74  H13  C11  C12  118.52  3.000
 S74  C10  C11  C12  119.75  3.000
 S74  H14  C15  C10  119.31  3.000
 S74  H14  C15  C14  120.27  3.000
 S74  C10  C15  C14  120.41  3.000
 S74  C21  C23  C28  118.34  3.000
 S74  C21  C23  C24  123.58  3.000
 S74  C28  C23  C24  118.08  3.000
 S74  C22  C29  C34  120.39  3.000
 S74  C34  C29  C30  118.85  3.000
 S74  C22  C29  C30  120.74  3.000
 S74  C16  C13  C14  121.16  3.000
 S74  C16  C13  C12  121.76  3.000
 S74  C14  C13  C12  117.08  3.000
 S74  O9   C10  C15  115.78  3.000
 S74  C15  C10  C11  118.84  3.000
 S74  O9   C10  C11  125.37  3.000
 S74  O35  C18  O36  126.31  3.000
 S74  O35  C18  C17  115.87  3.000
 S74  O36  C18  C17  117.82  3.000
 S74  O7   C3   N2   121.08  3.000
 S74  O7   C3   N5   122.09  3.000
 S74  N2   C3   N5   116.79  3.000
 S74  H16  C1   H15  107.65  3.000
 S74  H16  C1   C4   110.20  3.000
 S74  H15  C1   C4   109.94  3.000
 S74  H16  C1   C6   109.52  3.000
 S74  H15  C1   C6   110.03  3.000
 S74  C4   C1   C6   109.47  3.000
 S74  H18  C19  H17  107.23  3.000
 S74  H18  C19  C4   109.33  3.000
 S74  H17  C19  C4   111.38  3.000
 S74  H18  C19  C8   109.46  3.000
 S74  H17  C19  C8   108.86  3.000
 S74  C4   C19  C8   110.51  3.000
 S74  H20  C6   H19  105.39  3.000
 S74  H20  C6   N5   111.39  3.000
 S74  H19  C6   N5   107.59  3.000
 S74  H20  C6   C1   111.57  3.000
 S74  H19  C6   C1   109.31  3.000
 S74  N5   C6   C1   111.31  3.000
 S74  H22  C8   H21  107.02  3.000
 S74  H22  C8   N5   108.59  3.000
 S74  H21  C8   N5   109.99  3.000
 S74  H22  C8   C19  110.01  3.000
 S74  H21  C8   C19  110.54  3.000
 S74  N5   C8   C19  110.60  3.000
 S74  H23  C21  C20  114.90  3.000
 S74  H23  C21  C22  113.33  3.000
 S74  C20  C21  C22   59.17  3.000
 S74  H23  C21  C23  113.10  3.000
 S74  C20  C21  C23  122.82  3.000
 S74  C22  C21  C23  123.33  3.000
 S74  H24  C22  C20  115.02  3.000
 S74  H24  C22  C21  113.17  3.000
 S74  C20  C22  C21   59.78  3.000
 S74  H24  C22  C29  114.54  3.000
 S74  C20  C22  C29  121.30  3.000
 S74  C21  C22  C29  122.19  3.000
 S74  H25  C20  N2   115.84  3.000
 S74  H25  C20  C22  116.06  3.000
 S74  N2   C20  C22  119.43  3.000
 S74  H25  C20  C21  116.12  3.000
 S74  N2   C20  C21  117.24  3.000
 S74  C22  C20  C21   61.05  3.000
 S74  H26  C4   O9   109.80  3.000
 S74  H26  C4   C19  109.42  3.000
 S74  O9   C4   C19  112.09  3.000
 S74  H26  C4   C1   107.84  3.000
 S74  O9   C4   C1   106.91  3.000
 S74  C19  C4   C1   110.68  3.000
 S74  H30  C17  H29  104.87  3.000
 S74  H30  C17  C16  109.56  3.000
 S74  H29  C17  C16  109.83  3.000
 S74  H30  C17  C18  108.32  3.000
 S74  H29  C17  C18  108.32  3.000
 S74  C16  C17  C18  115.40  3.000
 S74  C8   N5   C6   112.34  3.000
 S74  C6   N5   C3   124.72  3.000
 S74  C8   N5   C3   119.39  3.000
 S74  H31  N2   C20  115.93  3.000
 S74  H31  N2   C3   119.64  3.000
 S74  C20  N2   C3   119.13  3.000
 S74  C4   O9   C10  120.73  3.000
 S74  H28  C16  H27  106.01  3.000
 S74  H28  C16  C17  109.65  3.000
 S74  H27  C16  C17  109.25  3.000
 S74  H28  C16  C13  109.34  3.000
 S74  H27  C16  C13  109.49  3.000
 S74  C17  C16  C13  112.87  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
 S74  CONST_01  C23  C28  C27  C26     0.00   0.0  0
 S74  CONST_02  C23  C24  C25  C26     0.00   0.0  0
 S74  CONST_03  C29  C30  C31  C32     0.00   0.0  0
 S74  CONST_04  C29  C34  C33  C32     0.00   0.0  0
 S74  CONST_05  C28  C27  C26  C25     0.00   0.0  0
 S74  CONST_06  C28  C23  C24  C25     0.00   0.0  0
 S74  CONST_07  C24  C23  C28  C27     0.00   0.0  0
 S74  CONST_08  C24  C25  C26  C27     0.00   0.0  0
 S74  CONST_09  C34  C29  C30  C31     0.00   0.0  0
 S74  CONST_10  C34  C33  C32  C31     0.00   0.0  0
 S74  CONST_11  C30  C31  C32  C33     0.00   0.0  0
 S74  CONST_12  C30  C29  C34  C33     0.00   0.0  0
 S74  CONST_13  C15  C10  C11  C12     0.00   0.0  0
 S74  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 S74  CONST_15  C11  C10  C15  C14     0.00   0.0  0
 S74  CONST_16  C11  C12  C13  C14     0.00   0.0  0
 S74  CONST_17  C10  C11  C12  C13     0.00   0.0  0
 S74  CONST_18  C10  C15  C14  C13     0.00   0.0  0
 S74  CONST_19  C21  C23  C24  C25   180.00   0.0  0
 S74  CONST_20  C21  C23  C28  C27   180.00   0.0  0
 S74  CONST_21  C22  C29  C30  C31   180.00   0.0  0
 S74  CONST_22  C22  C29  C34  C33   180.00   0.0  0
 S74  CONST_23  O9   C10  C11  C12   180.00   0.0  0
 S74  CONST_24  O9   C10  C15  C14   180.00   0.0  0
 S74  CONST_25  C16  C13  C12  C11   180.00   0.0  0
 S74  CONST_26  C16  C13  C14  C15   180.00   0.0  0
 S74  CONST_27  H8   C28  C27  C26   180.00   0.0  0
 S74  CONST_28  H7   C24  C25  C26   180.00   0.0  0
 S74  CONST_29  H9   C30  C31  C32   180.00   0.0  0
 S74  CONST_30  H10  C34  C33  C32   180.00   0.0  0
 S74  CONST_31  H4   C27  C26  C25   180.00   0.0  0
 S74  CONST_32  H3   C25  C26  C27   180.00   0.0  0
 S74  CONST_33  H6   C33  C32  C31   180.00   0.0  0
 S74  CONST_34  H5   C31  C32  C33   180.00   0.0  0
 S74  CONST_35  H1   C26  C25  C24   180.00   0.0  0
 S74  CONST_36  H2   C32  C31  C30   180.00   0.0  0
 S74  CONST_37  H12  C14  C13  C12   180.00   0.0  0
 S74  CONST_38  H11  C12  C13  C14   180.00   0.0  0
 S74  CONST_39  H14  C15  C10  C11   180.00   0.0  0
 S74  CONST_40  H13  C11  C10  C15   180.00   0.0  0
 S74  CONST_41  O7   C3   N5   C6    180.00   0.0  0
 S74  CONST_43  N2   C3   N5   C6      0.00   0.0  0
 S74  CONST_45  N5   C3   N2   C20   180.00   0.0  0
 S74  CONST_46  O7   C3   N2   C20     0.00   0.0  0
 S74  Var_01    C22  C21  C23  C24   -50.34  30.0  2
 S74  Var_02    C21  C22  C29  C30   119.41  30.0  3
 S74  Var_03    C29  C22  C21  C23     1.18  30.0  1
 S74  Var_04    C8   N5   C6   C1     59.90  30.0  1
 S74  Var_05    C6   N5   C8   C19   -58.76  30.0  1
 S74  Var_06    N5   C8   C19  C4     55.46  30.0  1
 S74  Var_07    N5   C6   C1   C4    -56.71  30.0  1
 S74  Var_08    C17  C16  C13  C12   111.11  30.0  2
 S74  Var_09    C18  C17  C16  C13  -179.85  30.0  3
 S74  Var_10    O36  C18  C17  C16     4.85  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
 S74  chir_04  C4   C19  C1   O9   positiv
 S74  chir_05  C21  C23  C22  C20  both
 S74  chir_06  C22  C20  C29  C21  both
 S74  chir_07  C20  N2   C21  C22  both

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
 S74  plan-1  C26  0.020
 S74  plan-1  C25  0.020
 S74  plan-1  C27  0.020
 S74  plan-1  C24  0.020
 S74  plan-1  C28  0.020
 S74  plan-1  C23  0.020
 S74  plan-1  C21  0.020
 S74  plan-1  H1   0.020
 S74  plan-1  H3   0.020
 S74  plan-1  H4   0.020
 S74  plan-1  H7   0.020
 S74  plan-1  H8   0.020
 S74  plan-2  C32  0.020
 S74  plan-2  C31  0.020
 S74  plan-2  C33  0.020
 S74  plan-2  C30  0.020
 S74  plan-2  C34  0.020
 S74  plan-2  C29  0.020
 S74  plan-2  C22  0.020
 S74  plan-2  H2   0.020
 S74  plan-2  H5   0.020
 S74  plan-2  H6   0.020
 S74  plan-2  H9   0.020
 S74  plan-2  H10  0.020
 S74  plan-3  C12  0.020
 S74  plan-3  C14  0.020
 S74  plan-3  C11  0.020
 S74  plan-3  C15  0.020
 S74  plan-3  C13  0.020
 S74  plan-3  C10  0.020
 S74  plan-3  O9   0.020
 S74  plan-3  H11  0.020
 S74  plan-3  H12  0.020
 S74  plan-3  H13  0.020
 S74  plan-3  H14  0.020
 S74  plan-3  C16  0.020
 S74  plan-4  C3   0.020
 S74  plan-4  C6   0.020
 S74  plan-4  C8   0.020
 S74  plan-4  C20  0.020
 S74  plan-4  N5   0.020
 S74  plan-4  N2   0.020
 S74  plan-4  O7   0.020
 S74  plan-4  H31  0.020
 S74  plan-5  C18  0.020
 S74  plan-5  C17  0.020
 S74  plan-5  O36  0.020
 S74  plan-5  O35  0.020

