# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:43:46 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
#
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
 DS2  DS2  '{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid'  ligand  70  32  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DS2
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
 DS2  C1    C  CR6   0   0.330  -4.5433   0.3523   0.0626
 DS2  O1    O  OH1   0  -0.592  -8.9736   1.3858   1.1254
 DS2  C2    C  CR6   0   0.016  -3.3958   0.8851  -0.5398
 DS2  O2    O  O     0  -0.422  -7.6181   2.9083   0.2016
 DS2  C3    C  CR16  0  -0.323  -2.2774   0.0747  -0.6502
 DS2  C4    C  CR6   0   0.151  -2.2353  -1.2443  -0.1860
 DS2  C5    C  CR16  0  -0.339  -3.3931  -1.7352   0.4000
 DS2  C6    C  CR16  0  -0.365  -4.5378  -0.9539   0.5283
 DS2  C10   C  CT    0  -0.196  -1.0104  -2.1233  -0.4253
 DS2  C11   C  CR6   0   0.147   0.2938  -1.3448  -0.2651
 DS2  C12   C  CH2   0  -0.411  -0.9464  -3.3226   0.5536
 DS2  C13   C  CH2   0  -0.408  -1.1610  -2.7447  -1.8376
 DS2  C14   C  CH3   0  -0.671  -1.1945  -1.7852  -3.0178
 DS2  C20   C  CH3   0  -0.670  -0.8011  -2.9954   2.0328
 DS2  C26   C  CR16  0  -0.320   0.4279  -0.3506   0.7087
 DS2  C27   C  CR6   0   0.011   1.6191   0.3106   0.9621
 DS2  C28   C  CR6   0   0.333   2.7497  -0.0390   0.2097
 DS2  C29   C  CR16  0  -0.372   2.6507  -1.0278  -0.7603
 DS2  C30   C  CR16  0  -0.334   1.4353  -1.6676  -0.9852
 DS2  C34   C  CH3   0  -0.713  -3.3880   2.2960  -1.0498
 DS2  C38   C  CH3   0  -0.714   1.7067   1.3695   2.0214
 DS2  O42   O  O2    0  -0.465   3.8822   0.6342   0.4989
 DS2  C43   C  CH2   0  -0.199   5.0759   0.2782  -0.1713
 DS2  C44   C  CH1   0   0.044   6.1881   1.1642   0.3717
 DS2  O47   O  OH1   0  -0.661   5.9012   2.5222   0.1236
 DS2  C48   C  CT    0  -0.127   7.5970   0.7507  -0.1152
 DS2  C50   C  CH3   0  -0.671   7.7146   0.8292  -1.6397
 DS2  C54   C  CH3   0  -0.636   8.6242   1.6902   0.5225
 DS2  C58   C  CH3   0  -0.658   7.9095  -0.6768   0.3436
 DS2  O62   O  O2    0  -0.458  -5.6048   1.1884   0.1457
 DS2  C63   C  CH2   0  -0.291  -6.7951   0.6970   0.6889
 DS2  C64   C  C     0   0.510  -7.8178   1.8054   0.6316
 DS2  HO1   H  HOH1  0   0.490  -9.6329   2.0952   1.0893
 DS2  H3    H  HCR6  0   0.246  -1.3966   0.4978  -1.1183
 DS2  H5    H  HCR6  0   0.248  -3.4374  -2.7486   0.7761
 DS2  H6    H  HCR6  0   0.275  -5.4086  -1.3913   0.9977
 DS2  H12   H  HCH2  0   0.224  -1.8286  -3.9520   0.4027
 DS2  H12A  H  HCH2  0   0.236  -0.0994  -3.9420   0.2453
 DS2  H13   H  HCH2  0   0.225  -0.3604  -3.4751  -1.9864
 DS2  H13A  H  HCH2  0   0.235  -2.0833  -3.3331  -1.8306
 DS2  H14   H  HCH3  0   0.233  -1.2086  -2.3454  -3.9536
 DS2  H14A  H  HCH3  0   0.228  -2.0809  -1.1519  -3.0037
 DS2  H14B  H  HCH3  0   0.222  -0.3207  -1.1333  -3.0399
 DS2  H20   H  HCH3  0   0.232  -0.8971  -3.9037   2.6289
 DS2  H20A  H  HCH3  0   0.229   0.1722  -2.5595   2.2559
 DS2  H20B  H  HCH3  0   0.222  -1.5625  -2.2951   2.3787
 DS2  H26   H  HCR6  0   0.243  -0.4324  -0.0749   1.3074
 DS2  H29   H  HCR6  0   0.270   3.5050  -1.3214  -1.3559
 DS2  H30   H  HCR6  0   0.246   1.4115  -2.4382  -1.7437
 DS2  H34   H  HCH3  0   0.241  -3.5911   3.0151  -0.2543
 DS2  H34A  H  HCH3  0   0.240  -2.4187   2.5438  -1.4797
 DS2  H34B  H  HCH3  0   0.242  -4.1446   2.4533  -1.8203
 DS2  H38   H  HCH3  0   0.239   2.4329   1.1115   2.7944
 DS2  H38A  H  HCH3  0   0.240   2.0124   2.3330   1.6096
 DS2  H38B  H  HCH3  0   0.239   0.7412   1.5065   2.5063
 DS2  H43   H  HCH2  0   0.231   5.3014  -0.7783   0.0022
 DS2  H43A  H  HCH2  0   0.220   4.9629   0.4173  -1.2545
 DS2  H44   H  HCH1  0   0.230   6.1865   1.0642   1.4638
 DS2  HO47  H  HOH1  0   0.441   5.8801   2.6670  -0.8284
 DS2  H50   H  HCH3  0   0.222   7.4995   1.8292  -2.0249
 DS2  H50A  H  HCH3  0   0.239   8.7322   0.5871  -1.9519
 DS2  H50B  H  HCH3  0   0.232   7.0481   0.1259  -2.1426
 DS2  H54   H  HCH3  0   0.222   8.5770   1.6404   1.6131
 DS2  H54A  H  HCH3  0   0.225   9.6341   1.4057   0.2218
 DS2  H54B  H  HCH3  0   0.228   8.4723   2.7284   0.2285
 DS2  H58   H  HCH3  0   0.229   7.3092  -1.4273  -0.1720
 DS2  H58A  H  HCH3  0   0.234   8.9561  -0.9140   0.1447
 DS2  H58B  H  HCH3  0   0.229   7.7433  -0.7944   1.4171
 DS2  H63   H  HCH2  0   0.272  -7.1774  -0.1673   0.1314
 DS2  H63A  H  HCH2  0   0.272  -6.6766   0.3792   1.7326

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
 DS2  C1   C2    aromatic  1.401  0.020  1.401
 DS2  C1   C6    aromatic  1.387  0.020  1.387
 DS2  C1   O62   single    1.354  0.020  1.354
 DS2  O1   C64   single    1.325  0.020  1.325
 DS2  C2   C3    aromatic  1.386  0.020  1.386
 DS2  C2   C34   single    1.500  0.020  1.500
 DS2  O2   C64   double    1.200  0.020  1.200
 DS2  C3   C4    aromatic  1.399  0.020  1.399
 DS2  C4   C5    aromatic  1.387  0.020  1.387
 DS2  C4   C10   single    1.527  0.020  1.527
 DS2  C5   C6    aromatic  1.392  0.020  1.392
 DS2  C10  C11   single    1.527  0.020  1.527
 DS2  C10  C12   single    1.549  0.020  1.549
 DS2  C10  C13   single    1.550  0.020  1.550
 DS2  C11  C26   aromatic  1.398  0.020  1.398
 DS2  C11  C30   aromatic  1.388  0.020  1.388
 DS2  C12  C20   single    1.522  0.020  1.522
 DS2  C13  C14   single    1.521  0.020  1.521
 DS2  C26  C27   aromatic  1.386  0.020  1.386
 DS2  C27  C28   aromatic  1.402  0.020  1.402
 DS2  C27  C38   single    1.500  0.020  1.500
 DS2  C28  C29   aromatic  1.389  0.020  1.389
 DS2  C28  O42   single    1.349  0.020  1.349
 DS2  C29  C30   aromatic  1.392  0.020  1.392
 DS2  O42  C43   single    1.414  0.020  1.414
 DS2  C43  C44   single    1.522  0.020  1.522
 DS2  C44  O47   single    1.410  0.020  1.410
 DS2  C44  C48   single    1.547  0.020  1.547
 DS2  C48  C50   single    1.531  0.020  1.531
 DS2  C48  C54   single    1.531  0.020  1.531
 DS2  C48  C58   single    1.532  0.020  1.532
 DS2  O62  C63   single    1.398  0.020  1.398
 DS2  C63  C64   single    1.509  0.020  1.509
 DS2  O1   HO1   single    0.850  0.020  0.980
 DS2  C3   H3    single    0.930  0.020  1.080
 DS2  C5   H5    single    0.930  0.020  1.080
 DS2  C6   H6    single    0.930  0.020  1.080
 DS2  C12  H12   single    0.970  0.020  1.090
 DS2  C12  H12A  single    0.970  0.020  1.090
 DS2  C13  H13   single    0.970  0.020  1.090
 DS2  C13  H13A  single    0.970  0.020  1.090
 DS2  C14  H14   single    0.970  0.020  1.090
 DS2  C14  H14A  single    0.970  0.020  1.090
 DS2  C14  H14B  single    0.970  0.020  1.090
 DS2  C20  H20   single    0.970  0.020  1.090
 DS2  C20  H20A  single    0.970  0.020  1.090
 DS2  C20  H20B  single    0.970  0.020  1.090
 DS2  C26  H26   single    0.930  0.020  1.080
 DS2  C29  H29   single    0.930  0.020  1.080
 DS2  C30  H30   single    0.930  0.020  1.080
 DS2  C34  H34   single    0.970  0.020  1.090
 DS2  C34  H34A  single    0.970  0.020  1.090
 DS2  C34  H34B  single    0.970  0.020  1.090
 DS2  C38  H38   single    0.970  0.020  1.090
 DS2  C38  H38A  single    0.970  0.020  1.090
 DS2  C38  H38B  single    0.970  0.020  1.090
 DS2  C43  H43   single    0.970  0.020  1.090
 DS2  C43  H43A  single    0.970  0.020  1.090
 DS2  C44  H44   single    0.970  0.020  1.090
 DS2  O47  HO47  single    0.850  0.020  0.980
 DS2  C50  H50   single    0.970  0.020  1.090
 DS2  C50  H50A  single    0.970  0.020  1.090
 DS2  C50  H50B  single    0.970  0.020  1.090
 DS2  C54  H54   single    0.970  0.020  1.090
 DS2  C54  H54A  single    0.970  0.020  1.090
 DS2  C54  H54B  single    0.970  0.020  1.090
 DS2  C58  H58   single    0.970  0.020  1.090
 DS2  C58  H58A  single    0.970  0.020  1.090
 DS2  C58  H58B  single    0.970  0.020  1.090
 DS2  C63  H63   single    0.970  0.020  1.090
 DS2  C63  H63A  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
 DS2  O62   C1   C6    124.35  3.000
 DS2  O62   C1   C2    115.70  3.000
 DS2  C6    C1   C2    119.95  3.000
 DS2  HO1   O1   C64   110.35  3.000
 DS2  C34   C2   C3    121.25  3.000
 DS2  C34   C2   C1    120.53  3.000
 DS2  C3    C2   C1    118.22  3.000
 DS2  H3    C3   C4    119.15  3.000
 DS2  H3    C3   C2    117.53  3.000
 DS2  C4    C3   C2    123.32  3.000
 DS2  C10   C4   C5    122.15  3.000
 DS2  C10   C4   C3    121.00  3.000
 DS2  C5    C4   C3    116.66  3.000
 DS2  H5    C5   C6    117.40  3.000
 DS2  H5    C5   C4    120.82  3.000
 DS2  C6    C5   C4    121.78  3.000
 DS2  H6    C6   C5    118.37  3.000
 DS2  H6    C6   C1    121.57  3.000
 DS2  C5    C6   C1    120.07  3.000
 DS2  C13   C10  C12   105.62  3.000
 DS2  C13   C10  C11   112.51  3.000
 DS2  C12   C10  C11   107.04  3.000
 DS2  C13   C10  C4    107.20  3.000
 DS2  C12   C10  C4    112.32  3.000
 DS2  C11   C10  C4    112.04  3.000
 DS2  C30   C11  C26   116.61  3.000
 DS2  C30   C11  C10   121.96  3.000
 DS2  C26   C11  C10   121.16  3.000
 DS2  H12A  C12  H12   105.06  3.000
 DS2  H12A  C12  C20   108.77  3.000
 DS2  H12   C12  C20   109.55  3.000
 DS2  H12A  C12  C10   106.99  3.000
 DS2  H12   C12  C10   108.96  3.000
 DS2  C20   C12  C10   116.84  3.000
 DS2  H13A  C13  H13   104.99  3.000
 DS2  H13A  C13  C14   109.00  3.000
 DS2  H13   C13  C14   109.37  3.000
 DS2  H13A  C13  C10   106.96  3.000
 DS2  H13   C13  C10   108.69  3.000
 DS2  C14   C13  C10   117.13  3.000
 DS2  H14B  C14  H14A  107.74  3.000
 DS2  H14B  C14  H14   107.46  3.000
 DS2  H14A  C14  H14   107.41  3.000
 DS2  H14B  C14  C13   112.03  3.000
 DS2  H14A  C14  C13   111.99  3.000
 DS2  H14   C14  C13   110.00  3.000
 DS2  H20B  C20  H20A  107.56  3.000
 DS2  H20B  C20  H20   107.46  3.000
 DS2  H20A  C20  H20   107.45  3.000
 DS2  H20B  C20  C12   112.31  3.000
 DS2  H20A  C20  C12   111.73  3.000
 DS2  H20   C20  C12   110.10  3.000
 DS2  H26   C26  C27   117.38  3.000
 DS2  H26   C26  C11   119.32  3.000
 DS2  C27   C26  C11   123.30  3.000
 DS2  C38   C27  C28   120.51  3.000
 DS2  C38   C27  C26   121.07  3.000
 DS2  C28   C27  C26   118.42  3.000
 DS2  O42   C28  C29   124.40  3.000
 DS2  O42   C28  C27   115.94  3.000
 DS2  C29   C28  C27   119.66  3.000
 DS2  H29   C29  C30   118.41  3.000
 DS2  H29   C29  C28   121.43  3.000
 DS2  C30   C29  C28   120.16  3.000
 DS2  H30   C30  C29   117.40  3.000
 DS2  H30   C30  C11   120.76  3.000
 DS2  C29   C30  C11   121.84  3.000
 DS2  H34B  C34  H34A  107.79  3.000
 DS2  H34B  C34  H34   106.89  3.000
 DS2  H34A  C34  H34   107.66  3.000
 DS2  H34B  C34  C2    111.84  3.000
 DS2  H34A  C34  C2    110.66  3.000
 DS2  H34   C34  C2    111.77  3.000
 DS2  H38B  C38  H38A  107.77  3.000
 DS2  H38B  C38  H38   107.72  3.000
 DS2  H38A  C38  H38   106.82  3.000
 DS2  H38B  C38  C27   110.57  3.000
 DS2  H38A  C38  C27   111.90  3.000
 DS2  H38   C38  C27   111.84  3.000
 DS2  C43   O42  C28   118.78  3.000
 DS2  H43A  C43  H43   107.46  3.000
 DS2  H43A  C43  C44   110.70  3.000
 DS2  H43   C43  C44   110.79  3.000
 DS2  H43A  C43  O42   110.41  3.000
 DS2  H43   C43  O42   109.99  3.000
 DS2  C44   C43  O42   107.53  3.000
 DS2  H44   C44  C48   106.88  3.000
 DS2  H44   C44  O47   105.23  3.000
 DS2  C48   C44  O47   112.79  3.000
 DS2  H44   C44  C43   107.52  3.000
 DS2  C48   C44  C43   113.43  3.000
 DS2  O47   C44  C43   110.44  3.000
 DS2  HO47  O47  C44   108.85  3.000
 DS2  C58   C48  C54   108.08  3.000
 DS2  C58   C48  C50   109.29  3.000
 DS2  C54   C48  C50   109.37  3.000
 DS2  C58   C48  C44   109.92  3.000
 DS2  C54   C48  C44   108.42  3.000
 DS2  C50   C48  C44   111.69  3.000
 DS2  H50B  C50  H50A  107.13  3.000
 DS2  H50B  C50  H50   107.87  3.000
 DS2  H50A  C50  H50   106.59  3.000
 DS2  H50B  C50  C48   112.26  3.000
 DS2  H50A  C50  C48   110.18  3.000
 DS2  H50   C50  C48   112.50  3.000
 DS2  H54B  C54  H54A  107.64  3.000
 DS2  H54B  C54  H54   107.86  3.000
 DS2  H54A  C54  H54   107.64  3.000
 DS2  H54B  C54  C48   112.25  3.000
 DS2  H54A  C54  C48   110.25  3.000
 DS2  H54   C54  C48   111.02  3.000
 DS2  H58B  C58  H58A  107.55  3.000
 DS2  H58B  C58  H58   107.86  3.000
 DS2  H58A  C58  H58   106.98  3.000
 DS2  H58B  C58  C48   111.32  3.000
 DS2  H58A  C58  C48   110.09  3.000
 DS2  H58   C58  C48   112.79  3.000
 DS2  C63   O62  C1    118.32  3.000
 DS2  H63A  C63  H63   107.02  3.000
 DS2  H63A  C63  C64   108.79  3.000
 DS2  H63   C63  C64   108.85  3.000
 DS2  H63A  C63  O62   112.30  3.000
 DS2  H63   C63  O62   112.10  3.000
 DS2  C64   C63  O62   107.70  3.000
 DS2  C63   C64  O2    125.15  3.000
 DS2  C63   C64  O1    110.14  3.000
 DS2  O2    C64  O1    124.71  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
 DS2  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 DS2  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 DS2  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 DS2  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 DS2  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 DS2  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 DS2  CONST_07  C28  C27  C26  C11     0.00   0.0  0
 DS2  CONST_08  C28  C29  C30  C11     0.00   0.0  0
 DS2  CONST_09  C29  C30  C11  C26     0.00   0.0  0
 DS2  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 DS2  CONST_11  C30  C11  C26  C27     0.00   0.0  0
 DS2  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 DS2  CONST_13  C10  C4   C3   C2    180.00   0.0  0
 DS2  CONST_14  O62  C1   C2   C3    180.00   0.0  0
 DS2  CONST_15  C34  C2   C3   C4    180.00   0.0  0
 DS2  CONST_16  O62  C1   C6   C5    180.00   0.0  0
 DS2  CONST_17  C34  C2   C1   C6    180.00   0.0  0
 DS2  CONST_18  C10  C4   C5   C6    180.00   0.0  0
 DS2  CONST_19  C27  C26  C11  C10   180.00   0.0  0
 DS2  CONST_20  C29  C30  C11  C10   180.00   0.0  0
 DS2  CONST_21  C38  C27  C26  C11   180.00   0.0  0
 DS2  CONST_22  O42  C28  C27  C26   180.00   0.0  0
 DS2  CONST_23  C38  C27  C28  C29   180.00   0.0  0
 DS2  CONST_24  O42  C28  C29  C30   180.00   0.0  0
 DS2  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 DS2  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 DS2  CONST_27  H6   C6   C1   C2    180.00   0.0  0
 DS2  CONST_28  H29  C29  C30  C11   180.00   0.0  0
 DS2  CONST_29  H30  C30  C11  C26   180.00   0.0  0
 DS2  CONST_30  H26  C26  C27  C28   180.00   0.0  0
 DS2  CONST_31  HO1  O1   C64  O2      0.00   0.0  0
 DS2  Var_01    C11  C10  C4   C3     39.47  30.0  2
 DS2  Var_02    C26  C11  C10  C4     36.71  30.0  2
 DS2  Var_03    H34  C34  C2   C1     59.70  30.0  2
 DS2  Var_04    H38  C38  C27  C26   119.93  30.0  2
 DS2  Var_05    C64  C63  O62  C1   -178.47  30.0  3
 DS2  Var_06    C20  C12  C10  C4    -63.28  30.0  3
 DS2  Var_07    C14  C13  C10  C4     62.39  30.0  3
 DS2  Var_08    C44  C43  O42  C28  -178.49  30.0  3
 DS2  Var_09    O62  C63  C64  O1    179.42  30.0  2
 DS2  Var_10    H20  C20  C12  C10   172.69  30.0  3
 DS2  Var_11    H14  C14  C13  C10   174.71  30.0  3
 DS2  Var_12    H50  C50  C48  C44    58.04  30.0  3
 DS2  Var_13    H54  C54  C48  C44    59.12  30.0  3
 DS2  Var_14    H58  C58  C48  C44    69.71  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
 DS2  chir_01  C44  C43  O47  C48  positiv

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
 DS2  plan-1  C1   0.020
 DS2  plan-1  C2   0.020
 DS2  plan-1  C3   0.020
 DS2  plan-1  C4   0.020
 DS2  plan-1  C5   0.020
 DS2  plan-1  C6   0.020
 DS2  plan-1  C10  0.020
 DS2  plan-1  C34  0.020
 DS2  plan-1  O62  0.020
 DS2  plan-1  H3   0.020
 DS2  plan-1  H5   0.020
 DS2  plan-1  H6   0.020
 DS2  plan-2  C10  0.020
 DS2  plan-2  C11  0.020
 DS2  plan-2  C26  0.020
 DS2  plan-2  C27  0.020
 DS2  plan-2  C28  0.020
 DS2  plan-2  C29  0.020
 DS2  plan-2  C30  0.020
 DS2  plan-2  C38  0.020
 DS2  plan-2  O42  0.020
 DS2  plan-2  H26  0.020
 DS2  plan-2  H29  0.020
 DS2  plan-2  H30  0.020
 DS2  plan-3  O1   0.020
 DS2  plan-3  O2   0.020
 DS2  plan-3  C63  0.020
 DS2  plan-3  C64  0.020
 DS2  plan-3  HO1  0.020

