# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 15:41:37 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]4CCC5=CC(=O)CCC5=C24
#
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
 2S0  2S0  '(11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate'  ligand  72  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2S0
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
 2S0  C1   C  CH2   0  -0.528  -3.2076  -0.3396  -1.5164
 2S0  C2   C  CH2   0  -0.566  -4.2076  -1.3285  -2.1033
 2S0  C3   C  C     0   0.396  -5.1890  -1.8242  -1.0761
 2S0  C4   C  C1    0  -0.464  -4.6835  -1.9364   0.2848
 2S0  C5   C  C     0   0.185  -3.4374  -1.5583   0.6456
 2S0  C6   C  CH2   0  -0.520  -2.9484  -1.7818   2.0392
 2S0  C7   C  CH2   0  -0.436  -1.4985  -2.2292   2.0034
 2S0  C8   C  CH1   0  -0.324  -0.6343  -1.1711   1.3330
 2S0  C9   C  C     0   0.110  -1.2342  -0.6738   0.0297
 2S0  C10  C  C     0   0.031  -2.5321  -0.8819  -0.2841
 2S0  C11  C  CH1   0  -0.397  -0.3447   0.1592  -0.8741
 2S0  C12  C  CH2   0  -0.409   1.1263  -0.3206  -0.9239
 2S0  C13  C  CT    0  -0.116   1.7008  -0.6578   0.4450
 2S0  C14  C  CH1   0  -0.192   0.7766  -1.6905   1.1022
 2S0  C15  C  CH2   0  -0.453   1.5643  -2.1671   2.3188
 2S0  C16  C  CH2   0  -0.456   3.0412  -2.1002   1.8714
 2S0  C17  C  CT    0   0.151   3.0517  -1.4434   0.4755
 2S0  C18  C  CH3   0  -0.687   1.8629   0.6073   1.2972
 2S0  C20  C  C     0   0.392   4.2534  -0.5372   0.1923
 2S0  C21  C  CH3   0  -0.784   4.4837  -0.0795  -1.2265
 2S0  O3   O  O     0  -0.443  -6.3234  -2.1644  -1.3722
 2S0  O20  O  O     0  -0.392   4.9393  -0.1133   1.0924
 2S0  C32  C  CR6   0   0.127  -0.4921   1.6502  -0.5964
 2S0  C33  C  CR16  0  -0.288  -1.2428   2.1782   0.4471
 2S0  C34  C  CR16  0  -0.349  -1.3511   3.5437   0.6638
 2S0  C35  C  CR6   0   0.372  -0.7055   4.4691  -0.1728
 2S0  C36  C  CR16  0  -0.347   0.0182   3.9373  -1.2566
 2S0  C37  C  CR16  0  -0.289   0.1180   2.5705  -1.4462
 2S0  N38  N  NT    0  -0.504  -0.7751   5.8213   0.0562
 2S0  C39  C  CH3   0  -0.534  -0.3047   6.7379  -0.9548
 2S0  C40  C  CH3   0  -0.536  -1.6885   6.3194   1.0567
 2S0  C31  C  CH3   0  -0.769   3.6885  -4.2958  -1.7792
 2S0  O30  O  O     0  -0.443   5.1008  -2.9928  -0.3299
 2S0  O17  O  O2    0  -0.469   2.9497  -2.4516  -0.5413
 2S0  H1   H  HCH2  0   0.261  -2.4980  -0.0607  -2.2916
 2S0  H2   H  HCH2  0   0.267  -4.7447  -0.8881  -2.9443
 2S0  H3   H  H     0   0.252  -5.3402  -2.3893   1.0203
 2S0  H4   H  HCH2  0   0.255  -3.0206  -0.8406   2.5969
 2S0  H5   H  HCH2  0   0.258  -3.5804  -2.5061   2.5545
 2S0  H6   H  HCH2  0   0.253  -1.1369  -2.4151   3.0164
 2S0  H7   H  HCH2  0   0.230  -1.4193  -3.1747   1.4570
 2S0  H8   H  HCH1  0   0.250  -0.5818  -0.3135   2.0216
 2S0  H10  H  HCH1  0   0.268  -0.6914   0.0164  -1.9000
 2S0  H11  H  HCH2  0   0.249   1.1531  -1.2099  -1.5554
 2S0  H12  H  HCH2  0   0.241   1.7193   0.4402  -1.4357
 2S0  H13  H  HCH1  0   0.245   0.6865  -2.5336   0.4052
 2S0  H14  H  HCH2  0   0.233   1.3875  -1.5068   3.1714
 2S0  H15  H  HCH2  0   0.248   1.2791  -3.1722   2.6288
 2S0  H16  H  HCH2  0   0.257   3.6379  -1.5150   2.5678
 2S0  H17  H  HCH2  0   0.261   3.4984  -3.0883   1.8371
 2S0  H18  H  HCH3  0   0.264   0.9036   1.0745   1.4997
 2S0  H19  H  HCH3  0   0.248   2.3343   0.4125   2.2602
 2S0  H20  H  HCH3  0   0.238   2.4604   1.3580   0.7773
 2S0  H21  H  HCH3  0   0.255   3.8804  -0.5837  -1.9760
 2S0  H22  H  HCH3  0   0.274   4.2566   0.9876  -1.2809
 2S0  H23  H  HCH3  0   0.284   5.5366  -0.1944  -1.4828
 2S0  H25  H  HCR6  0   0.240  -1.7708   1.5199   1.1269
 2S0  H26  H  HCR6  0   0.259  -1.9487   3.8779   1.5004
 2S0  H27  H  HCR6  0   0.259   0.5108   4.5870  -1.9665
 2S0  H28  H  HCR6  0   0.243   0.6864   2.2174  -2.3002
 2S0  H29  H  HCH3  0   0.222  -0.8760   6.6805  -1.8891
 2S0  H30  H  HCH3  0   0.252  -0.3815   7.7552  -0.5790
 2S0  H31  H  HCH3  0   0.237   0.7457   6.5635  -1.1944
 2S0  H32  H  HCH3  0   0.237  -1.4536   5.9205   2.0455
 2S0  H33  H  HCH3  0   0.253  -1.5976   7.4008   1.1173
 2S0  H34  H  HCH3  0   0.222  -2.7365   6.0814   0.8408
 2S0  H35  H  HCH3  0   0.273   3.1188  -3.9190  -2.6278
 2S0  H36  H  HCH3  0   0.266   4.5966  -4.7747  -2.1340
 2S0  H37  H  HCH3  0   0.279   3.0698  -5.0433  -1.2799
 2S0  H38  H  HCH2  0   0.255  -3.7334   0.5806  -1.2381
 2S0  H39  H  HCH2  0   0.270  -3.6736  -2.2045  -2.4890
 2S0  C30  C  C     0   0.570   4.0159  -3.1976  -0.8167

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
 2S0  C16  C15  single    1.545  0.020  1.545
 2S0  C16  C17  single    1.543  0.020  1.543
 2S0  O30  C30  double    1.207  0.020  1.207
 2S0  C15  C14  single    1.526  0.020  1.526
 2S0  O20  C20  double    1.208  0.020  1.208
 2S0  C30  C31  single    1.497  0.020  1.497
 2S0  C30  O17  single    1.330  0.020  1.330
 2S0  C17  O17  single    1.436  0.020  1.436
 2S0  C17  C20  single    1.531  0.020  1.531
 2S0  C17  C13  single    1.563  0.020  1.563
 2S0  C20  C21  single    1.509  0.020  1.509
 2S0  C14  C13  single    1.534  0.020  1.534
 2S0  C14  C8   single    1.521  0.020  1.521
 2S0  C7   C8   single    1.522  0.020  1.522
 2S0  C7   C6   single    1.518  0.020  1.518
 2S0  C13  C18  single    1.534  0.020  1.534
 2S0  C13  C12  single    1.522  0.020  1.522
 2S0  C8   C9   single    1.518  0.020  1.518
 2S0  C6   C5   single    1.494  0.020  1.494
 2S0  C12  C11  single    1.548  0.020  1.548
 2S0  C5   C4   double    1.351  0.020  1.351
 2S0  C5   C10  single    1.463  0.020  1.463
 2S0  C9   C10  double    1.351  0.020  1.351
 2S0  C9   C11  single    1.517  0.020  1.517
 2S0  C4   C3   single    1.456  0.020  1.456
 2S0  C10  C1   single    1.506  0.020  1.506
 2S0  C11  C32  single    1.524  0.020  1.524
 2S0  C33  C32  aromatic  1.390  0.020  1.390
 2S0  C33  C34  aromatic  1.387  0.020  1.387
 2S0  C32  C37  aromatic  1.393  0.020  1.393
 2S0  C3   O3   double    1.221  0.020  1.221
 2S0  C3   C2   single    1.505  0.020  1.505
 2S0  C34  C35  aromatic  1.405  0.020  1.405
 2S0  C1   C2   single    1.524  0.020  1.524
 2S0  C37  C36  aromatic  1.383  0.020  1.383
 2S0  C35  C36  aromatic  1.408  0.020  1.408
 2S0  C35  N38  single    1.373  0.020  1.373
 2S0  C39  N38  single    1.443  0.020  1.443
 2S0  N38  C40  single    1.443  0.020  1.443
 2S0  C1   H1   single    0.970  0.020  1.090
 2S0  C2   H2   single    0.970  0.020  1.090
 2S0  C4   H3   single    0.930  0.020  1.080
 2S0  C6   H4   single    0.970  0.020  1.090
 2S0  C6   H5   single    0.970  0.020  1.090
 2S0  C7   H6   single    0.970  0.020  1.090
 2S0  C7   H7   single    0.970  0.020  1.090
 2S0  C8   H8   single    0.970  0.020  1.090
 2S0  C11  H10  single    0.970  0.020  1.090
 2S0  C12  H11  single    0.970  0.020  1.090
 2S0  C12  H12  single    0.970  0.020  1.090
 2S0  C14  H13  single    0.970  0.020  1.090
 2S0  C15  H14  single    0.970  0.020  1.090
 2S0  C15  H15  single    0.970  0.020  1.090
 2S0  C16  H16  single    0.970  0.020  1.090
 2S0  C16  H17  single    0.970  0.020  1.090
 2S0  C18  H18  single    0.970  0.020  1.090
 2S0  C18  H19  single    0.970  0.020  1.090
 2S0  C18  H20  single    0.970  0.020  1.090
 2S0  C21  H21  single    0.970  0.020  1.090
 2S0  C21  H22  single    0.970  0.020  1.090
 2S0  C21  H23  single    0.970  0.020  1.090
 2S0  C33  H25  single    0.930  0.020  1.080
 2S0  C34  H26  single    0.930  0.020  1.080
 2S0  C36  H27  single    0.930  0.020  1.080
 2S0  C37  H28  single    0.930  0.020  1.080
 2S0  C39  H29  single    0.970  0.020  1.090
 2S0  C39  H30  single    0.970  0.020  1.090
 2S0  C39  H31  single    0.970  0.020  1.090
 2S0  C40  H32  single    0.970  0.020  1.090
 2S0  C40  H33  single    0.970  0.020  1.090
 2S0  C40  H34  single    0.970  0.020  1.090
 2S0  C31  H35  single    0.970  0.020  1.090
 2S0  C31  H36  single    0.970  0.020  1.090
 2S0  C31  H37  single    0.970  0.020  1.090
 2S0  C1   H38  single    0.970  0.020  1.090
 2S0  C2   H39  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
 2S0  H38  C1   H1   106.19  3.000
 2S0  H38  C1   C10  108.05  3.000
 2S0  H1   C1   C10  112.52  3.000
 2S0  H38  C1   C2   109.14  3.000
 2S0  H1   C1   C2   108.67  3.000
 2S0  C10  C1   C2   112.07  3.000
 2S0  H39  C2   H2   106.93  3.000
 2S0  H39  C2   C3   107.14  3.000
 2S0  H2   C2   C3   109.76  3.000
 2S0  H39  C2   C1   109.54  3.000
 2S0  H2   C2   C1   110.98  3.000
 2S0  C3   C2   C1   112.26  3.000
 2S0  O3   C3   C4   121.85  3.000
 2S0  O3   C3   C2   122.17  3.000
 2S0  C4   C3   C2   115.91  3.000
 2S0  H3   C4   C5   119.60  3.000
 2S0  H3   C4   C3   117.10  3.000
 2S0  C5   C4   C3   123.24  3.000
 2S0  C10  C5   C6   117.35  3.000
 2S0  C10  C5   C4   122.02  3.000
 2S0  C6   C5   C4   120.60  3.000
 2S0  H5   C6   H4   106.95  3.000
 2S0  H5   C6   C7   111.65  3.000
 2S0  H4   C6   C7   109.14  3.000
 2S0  H5   C6   C5   110.52  3.000
 2S0  H4   C6   C5   108.94  3.000
 2S0  C7   C6   C5   109.56  3.000
 2S0  H7   C7   H6   106.98  3.000
 2S0  H7   C7   C8   109.85  3.000
 2S0  H6   C7   C8   109.82  3.000
 2S0  H7   C7   C6   109.60  3.000
 2S0  H6   C7   C6   110.17  3.000
 2S0  C8   C7   C6   110.36  3.000
 2S0  H8   C8   C14  108.46  3.000
 2S0  H8   C8   C9   107.49  3.000
 2S0  C14  C8   C9   110.37  3.000
 2S0  H8   C8   C7   107.04  3.000
 2S0  C9   C8   C7   112.43  3.000
 2S0  C14  C8   C7   110.86  3.000
 2S0  C11  C9   C10  120.62  3.000
 2S0  C11  C9   C8   117.35  3.000
 2S0  C10  C9   C8   121.89  3.000
 2S0  C9   C10  C5   121.19  3.000
 2S0  C9   C10  C1   124.41  3.000
 2S0  C5   C10  C1   114.13  3.000
 2S0  H10  C11  C32  105.57  3.000
 2S0  H10  C11  C12  103.35  3.000
 2S0  C32  C11  C12  113.64  3.000
 2S0  H10  C11  C9   107.56  3.000
 2S0  C32  C11  C9   111.83  3.000
 2S0  C12  C11  C9   113.96  3.000
 2S0  H12  C12  H11  106.46  3.000
 2S0  H12  C12  C13  111.77  3.000
 2S0  H11  C12  C13  109.31  3.000
 2S0  H12  C12  C11  108.37  3.000
 2S0  H11  C12  C11  107.13  3.000
 2S0  C13  C12  C11  113.47  3.000
 2S0  C18  C13  C17  108.20  3.000
 2S0  C18  C13  C14  112.39  3.000
 2S0  C17  C13  C14  100.02  3.000
 2S0  C18  C13  C12  110.90  3.000
 2S0  C14  C13  C12  107.88  3.000
 2S0  C17  C13  C12  117.06  3.000
 2S0  H13  C14  C15  107.99  3.000
 2S0  H13  C14  C13  107.13  3.000
 2S0  C15  C14  C13  103.94  3.000
 2S0  H13  C14  C8   106.41  3.000
 2S0  C13  C14  C8   113.20  3.000
 2S0  C15  C14  C8   117.68  3.000
 2S0  H15  C15  H14  107.04  3.000
 2S0  H15  C15  C16  111.87  3.000
 2S0  H14  C15  C16  110.76  3.000
 2S0  H15  C15  C14  112.32  3.000
 2S0  H14  C15  C14  110.48  3.000
 2S0  C16  C15  C14  104.42  3.000
 2S0  H17  C16  H16  106.14  3.000
 2S0  H17  C16  C17  110.78  3.000
 2S0  H16  C16  C17  110.27  3.000
 2S0  H17  C16  C15  111.79  3.000
 2S0  H16  C16  C15  111.24  3.000
 2S0  C17  C16  C15  106.68  3.000
 2S0  O17  C17  C20  109.90  3.000
 2S0  C20  C17  C16  115.12  3.000
 2S0  O17  C17  C16  109.96  3.000
 2S0  C20  C17  C13  112.16  3.000
 2S0  O17  C17  C13  106.13  3.000
 2S0  C16  C17  C13  103.05  3.000
 2S0  H20  C18  H19  107.88  3.000
 2S0  H20  C18  H18  106.05  3.000
 2S0  H19  C18  H18  107.11  3.000
 2S0  H20  C18  C13  111.13  3.000
 2S0  H19  C18  C13  112.91  3.000
 2S0  H18  C18  C13  111.41  3.000
 2S0  O20  C20  C21  120.49  3.000
 2S0  C21  C20  C17  118.25  3.000
 2S0  O20  C20  C17  121.02  3.000
 2S0  H23  C21  H22  106.99  3.000
 2S0  H23  C21  H21  108.99  3.000
 2S0  H22  C21  H21  107.67  3.000
 2S0  H23  C21  C20  109.68  3.000
 2S0  H22  C21  C20  108.15  3.000
 2S0  H21  C21  C20  115.04  3.000
 2S0  C37  C32  C33  116.34  3.000
 2S0  C37  C32  C11  119.52  3.000
 2S0  C33  C32  C11  124.11  3.000
 2S0  H25  C33  C34  117.52  3.000
 2S0  H25  C33  C32  120.23  3.000
 2S0  C34  C33  C32  122.25  3.000
 2S0  H26  C34  C35  120.75  3.000
 2S0  H26  C34  C33  117.93  3.000
 2S0  C35  C34  C33  121.32  3.000
 2S0  N38  C35  C36  121.77  3.000
 2S0  N38  C35  C34  121.75  3.000
 2S0  C36  C35  C34  116.49  3.000
 2S0  H27  C36  C37  118.08  3.000
 2S0  H27  C36  C35  120.86  3.000
 2S0  C37  C36  C35  121.06  3.000
 2S0  H28  C37  C36  117.86  3.000
 2S0  H28  C37  C32  119.64  3.000
 2S0  C36  C37  C32  122.50  3.000
 2S0  C40  N38  C39  118.20  3.000
 2S0  C40  N38  C35  119.17  3.000
 2S0  C39  N38  C35  119.47  3.000
 2S0  H31  C39  H30  107.06  3.000
 2S0  H31  C39  H29  107.81  3.000
 2S0  H30  C39  H29  107.86  3.000
 2S0  H31  C39  N38  111.46  3.000
 2S0  H30  C39  N38  109.21  3.000
 2S0  H29  C39  N38  113.19  3.000
 2S0  H34  C40  H33  107.88  3.000
 2S0  H34  C40  H32  107.74  3.000
 2S0  H33  C40  H32  107.16  3.000
 2S0  H34  C40  N38  113.18  3.000
 2S0  H33  C40  N38  109.21  3.000
 2S0  H32  C40  N38  111.43  3.000
 2S0  H37  C31  H36  108.75  3.000
 2S0  H37  C31  H35  107.26  3.000
 2S0  H36  C31  H35  109.59  3.000
 2S0  H37  C31  C30  109.42  3.000
 2S0  H36  C31  C30  110.53  3.000
 2S0  H35  C31  C30  111.20  3.000
 2S0  C30  O17  C17  118.92  3.000
 2S0  O17  C30  O30  122.82  3.000
 2S0  O17  C30  C31  111.68  3.000
 2S0  O30  C30  C31  125.50  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
 2S0  CONST_01  C35  C34  C33  C32     0.00   0.0  0
 2S0  CONST_02  C35  C36  C37  C32     0.00   0.0  0
 2S0  CONST_03  C36  C37  C32  C33     0.00   0.0  0
 2S0  CONST_04  C36  C35  C34  C33     0.00   0.0  0
 2S0  CONST_05  C37  C32  C33  C34     0.00   0.0  0
 2S0  CONST_06  C37  C36  C35  C34     0.00   0.0  0
 2S0  CONST_07  C34  C33  C32  C11   180.00   0.0  0
 2S0  CONST_08  C36  C37  C32  C11   180.00   0.0  0
 2S0  CONST_09  N38  C35  C34  C33   180.00   0.0  0
 2S0  CONST_10  N38  C35  C36  C37   180.00   0.0  0
 2S0  CONST_11  H25  C33  C32  C11     0.00   0.0  0
 2S0  CONST_12  H28  C37  C32  C11     0.00   0.0  0
 2S0  CONST_13  H26  C34  C33  C32   180.00   0.0  0
 2S0  CONST_14  H27  C36  C37  C32   180.00   0.0  0
 2S0  CONST_15  C39  N38  C35  C34   180.00   0.0  0
 2S0  CONST_16  C40  N38  C35  C34     0.00   0.0  0
 2S0  CONST_17  C39  N38  C35  C36     0.00   0.0  0
 2S0  CONST_18  C40  N38  C35  C36   180.00   0.0  0
 2S0  Var_01    C6   C5   C10  C1   -163.23  30.0  1
 2S0  Var_02    C8   C9   C10  C1    175.90  30.0  1
 2S0  Var_03    C4   C3   C2   C1    -32.34  30.0  1
 2S0  Var_04    C5   C4   C3   C2      3.46  30.0  1
 2S0  Var_05    C5   C10  C1   C2    -43.38  30.0  1
 2S0  Var_06    C10  C1   C2   C3     52.09  30.0  1
 2S0  Var_07    C7   C6   C5   C4    140.05  30.0  1
 2S0  Var_08    C8   C7   C6   C5     59.70  30.0  1
 2S0  Var_09    C17  C16  C15  C14     6.08  30.0  1
 2S0  Var_10    O30  C30  O17  C17    -6.41  30.0  1
 2S0  Var_11    H21  C21  C20  C17   -11.09  30.0  3
 2S0  Var_12    H29  C39  N38  C35    63.19  30.0  3
 2S0  Var_13    H32  C40  N38  C35    60.70  30.0  3
 2S0  Var_14    H35  C31  C30  O30  -132.81  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
 2S0  chir_01  C8   C14  C7   C9   positiv
 2S0  chir_02  C11  C32  C9   C12  positiv
 2S0  chir_03  C13  C14  C17  C12  negativ
 2S0  chir_04  C14  C15  C13  C8   positiv
 2S0  chir_05  C17  C13  C20  C16  negativ

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
 2S0  plan-1  C11  0.020
 2S0  plan-1  C32  0.020
 2S0  plan-1  C33  0.020
 2S0  plan-1  C34  0.020
 2S0  plan-1  C35  0.020
 2S0  plan-1  C36  0.020
 2S0  plan-1  C37  0.020
 2S0  plan-1  N38  0.020
 2S0  plan-1  H25  0.020
 2S0  plan-1  H26  0.020
 2S0  plan-1  H27  0.020
 2S0  plan-1  H28  0.020
 2S0  plan-2  C35  0.020
 2S0  plan-2  N38  0.020
 2S0  plan-2  C39  0.020
 2S0  plan-2  C40  0.020
 2S0  plan-3  C2   0.020
 2S0  plan-3  C3   0.020
 2S0  plan-3  C4   0.020
 2S0  plan-3  O3   0.020
 2S0  plan-4  C17  0.020
 2S0  plan-4  C20  0.020
 2S0  plan-4  C21  0.020
 2S0  plan-4  O20  0.020
 2S0  plan-5  C31  0.020
 2S0  plan-5  O30  0.020
 2S0  plan-5  O17  0.020
 2S0  plan-5  C30  0.020

