# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 13:01:39 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  68  36  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -7.3847   2.8718  -2.1042
 S74  C32  C  CR16  0  -0.269  -7.3019  -3.3018  -1.2052
 S74  C25  C  CR16  0  -0.237  -6.6150   1.7907  -2.5132
 S74  C27  C  CR16  0  -0.242  -7.3040   3.3030  -0.7873
 S74  C31  C  CR16  0  -0.242  -5.9195  -3.4152  -1.2691
 S74  C33  C  CR16  0  -0.242  -7.8732  -2.2946  -0.4373
 S74  C24  C  CR16  0  -0.323  -5.7753   1.1445  -1.6174
 S74  C28  C  CR16  0  -0.324  -6.4625   2.6556   0.1062
 S74  C30  C  CR16  0  -0.307  -5.1136  -2.5258  -0.5698
 S74  C34  C  CR16  0  -0.277  -7.0657  -1.4056   0.2574
 S74  C12  C  CR16  0  -0.297   6.3060  -0.0835   0.9263
 S74  C14  C  CR16  0  -0.289   6.3068   1.5818  -0.7729
 S74  C11  C  CR16  0  -0.361   4.9456   0.1117   1.1390
 S74  C15  C  CR16  0  -0.338   4.9541   1.7925  -0.5769
 S74  C23  C  CR6   0   0.209  -5.6844   1.5678  -0.2911
 S74  C29  C  CR6   0   0.074  -5.6779  -1.5115   0.1990
 S74  C13  C  CR6   0   0.102   7.0127   0.6397  -0.0255
 S74  C10  C  CR6   0   0.375   4.2574   1.0580   0.3844
 S74  C18  C  C     0   0.551  10.1125  -0.9602  -1.6607
 S74  C3   C  C     0   0.738  -1.5624  -0.7905   1.2209
 S74  C1   C  CH2   0  -0.449   0.8870   1.4762   1.6683
 S74  C19  C  CH2   0  -0.474   1.7400  -0.7439   0.8653
 S74  C6   C  CH2   0  -0.374  -0.0846   0.7079   2.5584
 S74  C8   C  CH2   0  -0.330   0.7184  -1.4234   1.7762
 S74  C21  C  CH1   0  -0.405  -4.8150   0.9163   0.7185
 S74  C22  C  CH1   0  -0.254  -4.8168  -0.5793   0.9748
 S74  C20  C  CH1   0  -0.009  -3.6327   0.0725   0.3489
 S74  C4   C  CH1   0   0.032   2.1247   0.6258   1.4176
 S74  C17  C  CH2   0  -0.574   8.6682  -0.6730  -1.3560
 S74  N5   N  NT    0  -0.481  -0.4397  -0.5698   1.9706
 S74  N2   N  NH1   0  -0.714  -2.4447   0.2477   1.1116
 S74  O36  O  O     0  -0.445  11.0545  -0.4397  -1.1168
 S74  O35  O  OH1   0  -0.597  10.2423  -1.8752  -2.6171
 S74  O7   O  O     0  -0.528  -1.7967  -1.8769   0.7044
 S74  O9   O  O2    0  -0.493   2.9458   1.3513   0.5128
 S74  H1   H  HCR6  0   0.252  -8.0401   3.3726  -2.8047
 S74  H2   H  HCR6  0   0.252  -7.9310  -3.9940  -1.7501
 S74  H3   H  HCR6  0   0.252  -6.6674   1.4456  -3.5379
 S74  H4   H  HCR6  0   0.252  -7.8944   4.1467  -0.4529
 S74  H5   H  HCR6  0   0.251  -5.4657  -4.1998  -1.8612
 S74  H6   H  HCR6  0   0.251  -8.9503  -2.1986  -0.3831
 S74  H7   H  HCR6  0   0.243  -5.1921   0.3033  -1.9694
 S74  H8   H  HCR6  0   0.248  -6.4084   3.0001   1.1325
 S74  H9   H  HCR6  0   0.257  -4.0354  -2.6186  -0.6124
 S74  H10  H  HCR6  0   0.243  -7.5174  -0.6154   0.8447
 S74  H11  H  HCR6  0   0.250   6.8217  -0.8247   1.5265
 S74  H12  H  HCR6  0   0.248   6.8250   2.1684  -1.5233
 S74  H13  H  HCR6  0   0.273   4.4502  -0.4817   1.8957
 S74  H14  H  HCR6  0   0.258   4.4264   2.5355  -1.1625
 S74  H15  H  HCH2  0   0.239   0.4067   1.7257   0.7169
 S74  H16  H  HCH2  0   0.256   1.1662   2.4136   2.1537
 S74  H17  H  HCH2  0   0.255   2.6141  -1.3907   0.7673
 S74  H18  H  HCH2  0   0.241   1.3116  -0.6222  -0.1345
 S74  H19  H  HCH2  0   0.263   0.3889   0.5063   3.5242
 S74  H20  H  HCH2  0   0.269  -0.9692   1.2975   2.7900
 S74  H21  H  HCH2  0   0.271   0.4112  -2.3776   1.3587
 S74  H22  H  HCH2  0   0.246   1.1651  -1.6299   2.7533
 S74  H23  H  HCH1  0   0.272  -4.6892   1.5089   1.6189
 S74  H24  H  HCH1  0   0.286  -4.7004  -0.8376   2.0235
 S74  H25  H  HCH1  0   0.269  -3.4922  -0.1159  -0.7134
 S74  H26  H  HCH1  0   0.227   2.6462   0.5017   2.3766
 S74  H27  H  HCH2  0   0.251   8.9632   1.3135  -0.5794
 S74  H28  H  HCH2  0   0.251   8.9574   0.0625   0.6477
 S74  H29  H  HCH2  0   0.285   8.1750  -0.3684  -2.2840
 S74  H30  H  HCH2  0   0.286   8.1867  -1.6107  -1.0618
 S74  H31  H  HNH1  0   0.402  -2.1181   1.1947   1.2088
 S74  H32  H  HOH1  0   0.478  11.1808  -2.0412  -2.7916
 S74  C16  C  CH2   0  -0.508   8.4735   0.3860  -0.2759

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  1.387  0.020  1.387
 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    1.517  0.020  1.517
 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    1.367  0.020  1.367
 S74  C3   O7   double    1.226  0.020  1.226
 S74  C3   N5   single    1.368  0.020  1.368
 S74  C8   N5   single    1.452  0.020  1.452
 S74  C8   C19  single    1.528  0.020  1.528
 S74  N5   C6   single    1.451  0.020  1.451
 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    1.421  0.020  1.421
 S74  O9   C10  single    1.350  0.020  1.350
 S74  C10  C11  aromatic  1.392  0.020  1.392
 S74  C10  C15  aromatic  1.396  0.020  1.396
 S74  C11  C12  aromatic  1.391  0.020  1.391
 S74  C15  C14  aromatic  1.383  0.020  1.383
 S74  C12  C13  aromatic  1.389  0.020  1.389
 S74  C14  C13  aromatic  1.394  0.020  1.394
 S74  C13  C16  single    1.504  0.020  1.504
 S74  C16  C17  single    1.525  0.020  1.525
 S74  C17  C18  single    1.504  0.020  1.504
 S74  C18  O36  double    1.206  0.020  1.206
 S74  C18  O35  single    1.330  0.020  1.330
 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
 S74  O35  H32  single    0.850  0.020  0.980

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  120.37  3.000
 S74  H1   C26  C25  120.35  3.000
 S74  C27  C26  C25  119.28  3.000
 S74  H2   C32  C33  120.18  3.000
 S74  H2   C32  C31  120.22  3.000
 S74  C33  C32  C31  119.60  3.000
 S74  H3   C25  C24  119.47  3.000
 S74  H3   C25  C26  120.01  3.000
 S74  C24  C25  C26  120.52  3.000
 S74  H4   C27  C28  119.70  3.000
 S74  H4   C27  C26  120.22  3.000
 S74  C28  C27  C26  120.08  3.000
 S74  H5   C31  C30  119.75  3.000
 S74  H5   C31  C32  120.11  3.000
 S74  C30  C31  C32  120.14  3.000
 S74  H6   C33  C34  119.81  3.000
 S74  H6   C33  C32  120.06  3.000
 S74  C34  C33  C32  120.12  3.000
 S74  H7   C24  C23  120.65  3.000
 S74  H7   C24  C25  118.56  3.000
 S74  C23  C24  C25  120.79  3.000
 S74  H8   C28  C23  119.32  3.000
 S74  H8   C28  C27  119.45  3.000
 S74  C23  C28  C27  121.24  3.000
 S74  H9   C30  C29  119.19  3.000
 S74  H9   C30  C31  120.19  3.000
 S74  C29  C30  C31  120.62  3.000
 S74  H10  C34  C29  119.58  3.000
 S74  H10  C34  C33  119.74  3.000
 S74  C29  C34  C33  120.67  3.000
 S74  H11  C12  C13  119.56  3.000
 S74  H11  C12  C11  118.46  3.000
 S74  C13  C12  C11  121.97  3.000
 S74  H12  C14  C13  119.64  3.000
 S74  H12  C14  C15  118.89  3.000
 S74  C13  C14  C15  121.47  3.000
 S74  H13  C11  C10  121.70  3.000
 S74  H13  C11  C12  118.56  3.000
 S74  C10  C11  C12  119.74  3.000
 S74  H14  C15  C10  119.34  3.000
 S74  H14  C15  C14  120.29  3.000
 S74  C10  C15  C14  120.37  3.000
 S74  C21  C23  C28  118.39  3.000
 S74  C21  C23  C24  123.51  3.000
 S74  C28  C23  C24  118.10  3.000
 S74  C22  C29  C34  120.48  3.000
 S74  C34  C29  C30  118.84  3.000
 S74  C22  C29  C30  120.66  3.000
 S74  C16  C13  C14  121.10  3.000
 S74  C16  C13  C12  121.38  3.000
 S74  C14  C13  C12  117.49  3.000
 S74  O9   C10  C15  115.85  3.000
 S74  C15  C10  C11  118.95  3.000
 S74  O9   C10  C11  125.19  3.000
 S74  O35  C18  O36  123.03  3.000
 S74  O35  C18  C17  111.77  3.000
 S74  O36  C18  C17  125.20  3.000
 S74  O7   C3   N2   121.08  3.000
 S74  O7   C3   N5   122.07  3.000
 S74  N2   C3   N5   116.81  3.000
 S74  H16  C1   H15  107.63  3.000
 S74  H16  C1   C4   110.17  3.000
 S74  H15  C1   C4   109.93  3.000
 S74  H16  C1   C6   109.63  3.000
 S74  H15  C1   C6   110.03  3.000
 S74  C4   C1   C6   109.43  3.000
 S74  H18  C19  H17  107.30  3.000
 S74  H18  C19  C4   109.24  3.000
 S74  H17  C19  C4   111.25  3.000
 S74  H18  C19  C8   109.41  3.000
 S74  H17  C19  C8   108.98  3.000
 S74  C4   C19  C8   110.60  3.000
 S74  H20  C6   H19  105.29  3.000
 S74  H20  C6   N5   111.38  3.000
 S74  H19  C6   N5   107.54  3.000
 S74  H20  C6   C1   111.66  3.000
 S74  H19  C6   C1   109.40  3.000
 S74  N5   C6   C1   111.29  3.000
 S74  H22  C8   H21  107.04  3.000
 S74  H22  C8   N5   108.49  3.000
 S74  H21  C8   N5   110.03  3.000
 S74  H22  C8   C19  110.08  3.000
 S74  H21  C8   C19  110.53  3.000
 S74  N5   C8   C19  110.59  3.000
 S74  H23  C21  C20  114.87  3.000
 S74  H23  C21  C22  113.46  3.000
 S74  C20  C21  C22   59.18  3.000
 S74  H23  C21  C23  113.14  3.000
 S74  C20  C21  C23  122.81  3.000
 S74  C22  C21  C23  123.18  3.000
 S74  H24  C22  C20  115.12  3.000
 S74  H24  C22  C21  113.41  3.000
 S74  C20  C22  C21   59.79  3.000
 S74  H24  C22  C29  114.61  3.000
 S74  C20  C22  C29  121.02  3.000
 S74  C21  C22  C29  122.03  3.000
 S74  H25  C20  N2   115.91  3.000
 S74  H25  C20  C22  115.92  3.000
 S74  N2   C20  C22  119.51  3.000
 S74  H25  C20  C21  116.11  3.000
 S74  N2   C20  C21  117.21  3.000
 S74  C22  C20  C21   61.03  3.000
 S74  H26  C4   O9   109.83  3.000
 S74  H26  C4   C19  109.53  3.000
 S74  O9   C4   C19  111.93  3.000
 S74  H26  C4   C1   107.77  3.000
 S74  O9   C4   C1   106.82  3.000
 S74  C19  C4   C1   110.85  3.000
 S74  H30  C17  H29  105.55  3.000
 S74  H30  C17  C16  110.39  3.000
 S74  H29  C17  C16  110.47  3.000
 S74  H30  C17  C18  108.27  3.000
 S74  H29  C17  C18  108.31  3.000
 S74  C16  C17  C18  113.50  3.000
 S74  C8   N5   C6   112.14  3.000
 S74  C6   N5   C3   124.41  3.000
 S74  C8   N5   C3   119.11  3.000
 S74  H31  N2   C20  116.01  3.000
 S74  H31  N2   C3   119.84  3.000
 S74  C20  N2   C3   119.24  3.000
 S74  H32  O35  C18  110.00  3.000
 S74  C4   O9   C10  120.73  3.000
 S74  H28  C16  H27  106.74  3.000
 S74  H28  C16  C17  109.68  3.000
 S74  H27  C16  C17  109.62  3.000
 S74  H28  C16  C13  109.86  3.000
 S74  H27  C16  C13  109.79  3.000
 S74  C17  C16  C13  111.05  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  CONST_48  H32  O35  C18  C17  180.00   0.0  0
 S74  Var_01    C22  C21  C23  C24  -50.84  30.0  2
 S74  Var_02    C21  C22  C29  C30  119.03  30.0  2
 S74  Var_03    C29  C22  C21  C23    1.51  30.0  1
 S74  Var_04    C8   N5   C6   C1    60.35  30.0  1
 S74  Var_05    C6   N5   C8   C19  -59.02  30.0  1
 S74  Var_06    N5   C8   C19  C4    55.30  30.0  1
 S74  Var_07    N5   C6   C1   C4   -56.85  30.0  1
 S74  Var_08    C17  C16  C13  C12   90.12  30.0  2
 S74  Var_09    C18  C17  C16  C13  179.42  30.0  3
 S74  Var_10    O36  C18  C17  C16    0.89  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
 S74  plan-5  H32  0.020

