# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:13:34 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(c2ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c5ccccc15
#
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
 2UU  2UU  '4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid'  ligand  60  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2UU
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
 2UU  C1   C  CR16  0  -0.253  -6.9418   1.9156  -2.1628
 2UU  C2   C  CR16  0  -0.254   6.2840  -0.3045  -1.4373
 2UU  C3   C  CR16  0  -0.248   6.9349   0.9398  -1.3567
 2UU  C4   C  CR16  0  -0.254  -5.6995   1.9581  -2.7815
 2UU  C5   C  CR16  0  -0.252  -7.0310   2.0318  -0.7814
 2UU  C6   C  CR16  0  -0.346   4.9596  -0.4104  -1.1099
 2UU  C7   C  CR16  0  -0.326   6.2496   2.0452  -0.9306
 2UU  C8   C  CR16  0  -0.300   1.9556  -1.2484  -1.7430
 2UU  C9   C  CR16  0  -0.289   2.1951   1.7429   0.1387
 2UU  C10  C  CR16  0  -0.252   1.1938  -2.3889  -1.8710
 2UU  C11  C  CR16  0  -0.314   2.8614   2.9751   0.2586
 2UU  C12  C  CR16  0  -0.300  -4.5441   2.1105  -2.0259
 2UU  C13  C  CR16  0  -0.296  -5.8840   2.1872  -0.0154
 2UU  C14  C  CR16  0  -0.319  -1.8193   1.7008   1.5140
 2UU  C15  C  CR16  0  -0.332  -3.3331   0.0677   0.5677
 2UU  C16  C  CR16  0  -0.227  -1.1370   0.6945   2.1689
 2UU  C17  C  CR16  0  -0.212  -2.6496  -0.9359   1.2284
 2UU  C18  C  CR16  0  -0.363   1.4068  -1.1662   0.5937
 2UU  C19  C  CR66  0   0.106   4.2154   0.7175  -0.6875
 2UU  C20  C  CR66  0   0.090   4.8816   1.9704  -0.5741
 2UU  C21  C  CR6   0   0.052   2.0658  -0.6235  -0.5001
 2UU  C22  C  CR6   0   0.037   2.8352   0.6284  -0.3394
 2UU  C23  C  CR6   0  -0.173   0.5054  -2.9371  -0.7846
 2UU  C24  C  CR6   0   0.068   4.1776   3.1151  -0.0963
 2UU  C25  C  CR6   0   0.407   0.6135  -2.3067   0.4720
 2UU  C26  C  CR6   0   0.295  -4.6518   2.2270  -0.6497
 2UU  C27  C  CR6   0   0.390  -2.9146   1.3905   0.7098
 2UU  C28  C  CR6   0  -0.221  -1.5540  -0.6226   2.0223
 2UU  C30  C  CH3   0  -0.752   4.8624   4.4434   0.0235
 2UU  N31  N  NC1   0  -0.876  -0.0500  -2.8330   1.5769
 2UU  O32  O  O     0  -0.465  -0.9364  -4.7025  -0.0768
 2UU  O33  O  OS    0  -0.637   0.3904  -1.3529   3.6026
 2UU  O34  O  OS    0  -0.644  -1.6260  -2.8349   3.4596
 2UU  O35  O  OH1   0  -0.582  -0.3401  -4.5882  -2.2119
 2UU  O36  O  O2    0  -0.501  -3.5104   2.4327   0.0951
 2UU  S37  S  S     0   1.368  -0.6870  -1.9311   2.8194
 2UU  H1   H  HCR6  0   0.263  -7.8384   1.7956  -2.7562
 2UU  H2   H  HCR6  0   0.260   6.8329  -1.1821  -1.7529
 2UU  H3   H  HCR6  0   0.260   7.9811   1.0203  -1.6209
 2UU  H4   H  HCR6  0   0.267  -5.6245   1.8721  -3.8573
 2UU  H5   H  HCR6  0   0.267  -7.9970   2.0032  -0.2947
 2UU  H6   H  HCR6  0   0.260   4.4787  -1.3780  -1.1627
 2UU  H7   H  HCR6  0   0.257   6.7688   2.9917  -0.8617
 2UU  H8   H  HCR6  0   0.270   2.4549  -0.8354  -2.6090
 2UU  H9   H  HCR6  0   0.253   1.1457   1.6849   0.4016
 2UU  H10  H  HCR6  0   0.278   1.1218  -2.8559  -2.8425
 2UU  H11  H  HCR6  0   0.253   2.3116   3.8324   0.6276
 2UU  H12  H  HCR6  0   0.276  -3.5722   2.1464  -2.5014
 2UU  H13  H  HCR6  0   0.279  -5.9479   2.2822   1.0613
 2UU  H14  H  HCR6  0   0.289  -1.5058   2.7307   1.6232
 2UU  H15  H  HCR6  0   0.297  -4.1820  -0.1918  -0.0495
 2UU  H16  H  HCR6  0   0.296  -0.2887   0.9457   2.7905
 2UU  H17  H  HCR6  0   0.292  -2.9805  -1.9596   1.1078
 2UU  H18  H  HCR6  0   0.287   1.5482  -0.7045   1.5601
 2UU  H19  H  HCH3  0   0.249   5.7168   4.3975   0.7013
 2UU  H20  H  HCH3  0   0.249   5.2383   4.7913  -0.9404
 2UU  H21  H  HCH3  0   0.257   4.1775   5.1988   0.4045
 2UU  H31  H  HNC1  0   0.437  -0.5797  -3.6837   1.3779
 2UU  H35  H  HOH1  0   0.495  -0.8926  -5.3822  -2.2741
 2UU  C29  C  C     0   0.585  -0.3211  -4.1476  -0.9684

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
 2UU  O35  C29  single    1.319  0.020  1.319
 2UU  C29  O32  double    1.217  0.020  1.217
 2UU  C29  C23  single    1.477  0.020  1.477
 2UU  C10  C23  aromatic  1.398  0.020  1.398
 2UU  C10  C8   aromatic  1.377  0.020  1.377
 2UU  C23  C25  aromatic  1.410  0.020  1.410
 2UU  C8   C21  aromatic  1.396  0.020  1.396
 2UU  C25  N31  single    1.392  0.020  1.392
 2UU  C25  C18  aromatic  1.395  0.020  1.395
 2UU  C21  C18  aromatic  1.388  0.020  1.388
 2UU  C21  C22  single    1.478  0.020  1.478
 2UU  N31  S37  single    1.662  0.020  1.662
 2UU  C22  C9   aromatic  1.371  0.020  1.371
 2UU  C22  C19  aromatic  1.426  0.020  1.426
 2UU  C9   C11  aromatic  1.406  0.020  1.406
 2UU  C17  C15  aromatic  1.382  0.020  1.382
 2UU  C17  C28  aromatic  1.389  0.020  1.389
 2UU  C15  C27  aromatic  1.395  0.020  1.395
 2UU  C6   C19  aromatic  1.416  0.020  1.416
 2UU  C6   C2   aromatic  1.368  0.020  1.368
 2UU  O34  S37  double    1.452  0.020  1.452
 2UU  C19  C20  aromatic  1.424  0.020  1.424
 2UU  S37  C28  single    1.760  0.020  1.760
 2UU  S37  O33  double    1.452  0.020  1.452
 2UU  C28  C16  aromatic  1.389  0.020  1.389
 2UU  C11  C24  aromatic  1.370  0.020  1.370
 2UU  C27  O36  single    1.349  0.020  1.349
 2UU  C27  C14  aromatic  1.394  0.020  1.394
 2UU  O36  C26  single    1.378  0.020  1.378
 2UU  C2   C3   aromatic  1.407  0.020  1.407
 2UU  C20  C24  aromatic  1.426  0.020  1.426
 2UU  C20  C7   aromatic  1.416  0.020  1.416
 2UU  C16  C14  aromatic  1.381  0.020  1.381
 2UU  C24  C30  single    1.499  0.020  1.499
 2UU  C13  C26  aromatic  1.386  0.020  1.386
 2UU  C13  C5   aromatic  1.388  0.020  1.388
 2UU  C3   C7   aromatic  1.369  0.020  1.369
 2UU  C26  C12  aromatic  1.385  0.020  1.385
 2UU  C5   C1   aromatic  1.389  0.020  1.389
 2UU  C12  C4   aromatic  1.389  0.020  1.389
 2UU  C1   C4   aromatic  1.389  0.020  1.389
 2UU  C1   H1   single    0.930  0.020  1.080
 2UU  C2   H2   single    0.930  0.020  1.080
 2UU  C3   H3   single    0.930  0.020  1.080
 2UU  C4   H4   single    0.930  0.020  1.080
 2UU  C5   H5   single    0.930  0.020  1.080
 2UU  C6   H6   single    0.930  0.020  1.080
 2UU  C7   H7   single    0.930  0.020  1.080
 2UU  C8   H8   single    0.930  0.020  1.080
 2UU  C9   H9   single    0.930  0.020  1.080
 2UU  C10  H10  single    0.930  0.020  1.080
 2UU  C11  H11  single    0.930  0.020  1.080
 2UU  C12  H12  single    0.930  0.020  1.080
 2UU  C13  H13  single    0.930  0.020  1.080
 2UU  C14  H14  single    0.930  0.020  1.080
 2UU  C15  H15  single    0.930  0.020  1.080
 2UU  C16  H16  single    0.930  0.020  1.080
 2UU  C17  H17  single    0.930  0.020  1.080
 2UU  C18  H18  single    0.930  0.020  1.080
 2UU  C30  H19  single    0.970  0.020  1.090
 2UU  C30  H20  single    0.970  0.020  1.090
 2UU  C30  H21  single    0.970  0.020  1.090
 2UU  N31  H31  single    0.890  0.020  1.040
 2UU  O35  H35  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
 2UU  H1   C1   C5   120.10  3.000
 2UU  H1   C1   C4   120.04  3.000
 2UU  C5   C1   C4   119.87  3.000
 2UU  H2   C2   C6   119.87  3.000
 2UU  H2   C2   C3   119.96  3.000
 2UU  C6   C2   C3   120.17  3.000
 2UU  H3   C3   C7   120.01  3.000
 2UU  H3   C3   C2   119.95  3.000
 2UU  C7   C3   C2   120.04  3.000
 2UU  H4   C4   C12  119.48  3.000
 2UU  H4   C4   C1   120.17  3.000
 2UU  C12  C4   C1   120.35  3.000
 2UU  H5   C5   C13  119.50  3.000
 2UU  H5   C5   C1   120.16  3.000
 2UU  C13  C5   C1   120.34  3.000
 2UU  H6   C6   C19  119.57  3.000
 2UU  H6   C6   C2   119.19  3.000
 2UU  C19  C6   C2   121.23  3.000
 2UU  H7   C7   C20  119.60  3.000
 2UU  H7   C7   C3   119.09  3.000
 2UU  C20  C7   C3   121.31  3.000
 2UU  H8   C8   C21  120.37  3.000
 2UU  H8   C8   C10  119.81  3.000
 2UU  C21  C8   C10  119.82  3.000
 2UU  H9   C9   C22  119.55  3.000
 2UU  H9   C9   C11  119.03  3.000
 2UU  C22  C9   C11  121.39  3.000
 2UU  H10  C10  C23  119.76  3.000
 2UU  H10  C10  C8   118.58  3.000
 2UU  C23  C10  C8   121.65  3.000
 2UU  H11  C11  C24  119.66  3.000
 2UU  H11  C11  C9   118.82  3.000
 2UU  C24  C11  C9   121.50  3.000
 2UU  H12  C12  C26  120.22  3.000
 2UU  H12  C12  C4   120.77  3.000
 2UU  C26  C12  C4   119.01  3.000
 2UU  H13  C13  C26  120.32  3.000
 2UU  H13  C13  C5   120.65  3.000
 2UU  C26  C13  C5   119.02  3.000
 2UU  H14  C14  C27  119.85  3.000
 2UU  H14  C14  C16  120.17  3.000
 2UU  C27  C14  C16  119.98  3.000
 2UU  H15  C15  C27  121.43  3.000
 2UU  H15  C15  C17  119.13  3.000
 2UU  C27  C15  C17  119.44  3.000
 2UU  H16  C16  C28  121.10  3.000
 2UU  H16  C16  C14  119.40  3.000
 2UU  C28  C16  C14  119.51  3.000
 2UU  H17  C17  C28  121.21  3.000
 2UU  H17  C17  C15  118.82  3.000
 2UU  C28  C17  C15  119.97  3.000
 2UU  H18  C18  C25  120.13  3.000
 2UU  H18  C18  C21  118.41  3.000
 2UU  C25  C18  C21  121.42  3.000
 2UU  C22  C19  C20  119.24  3.000
 2UU  C20  C19  C6   118.61  3.000
 2UU  C22  C19  C6   122.12  3.000
 2UU  C24  C20  C19  120.14  3.000
 2UU  C24  C20  C7   121.26  3.000
 2UU  C19  C20  C7   118.60  3.000
 2UU  C22  C21  C18  119.53  3.000
 2UU  C22  C21  C8   121.15  3.000
 2UU  C18  C21  C8   119.30  3.000
 2UU  C21  C22  C19  122.01  3.000
 2UU  C19  C22  C9   119.08  3.000
 2UU  C21  C22  C9   118.90  3.000
 2UU  C29  C23  C25  121.34  3.000
 2UU  C25  C23  C10  118.65  3.000
 2UU  C29  C23  C10  120.01  3.000
 2UU  C30  C24  C20  120.83  3.000
 2UU  C30  C24  C11  120.56  3.000
 2UU  C20  C24  C11  118.61  3.000
 2UU  N31  C25  C23  120.12  3.000
 2UU  N31  C25  C18  120.73  3.000
 2UU  C23  C25  C18  119.14  3.000
 2UU  O36  C26  C13  119.54  3.000
 2UU  C13  C26  C12  121.41  3.000
 2UU  O36  C26  C12  119.01  3.000
 2UU  O36  C27  C15  123.64  3.000
 2UU  O36  C27  C14  115.98  3.000
 2UU  C15  C27  C14  120.38  3.000
 2UU  S37  C28  C17  118.66  3.000
 2UU  S37  C28  C16  120.60  3.000
 2UU  C17  C28  C16  120.73  3.000
 2UU  H21  C30  H20  107.74  3.000
 2UU  H21  C30  H19  107.72  3.000
 2UU  H20  C30  H19  106.99  3.000
 2UU  H21  C30  C24  110.82  3.000
 2UU  H20  C30  C24  111.66  3.000
 2UU  H19  C30  C24  111.71  3.000
 2UU  H31  N31  S37  113.50  3.000
 2UU  H31  N31  C25  114.03  3.000
 2UU  S37  N31  C25  124.80  3.000
 2UU  H35  O35  C29  110.01  3.000
 2UU  C27  O36  C26  119.78  3.000
 2UU  O34  S37  O33  119.33  3.000
 2UU  O33  S37  N31  109.57  3.000
 2UU  O34  S37  N31  103.86  3.000
 2UU  O33  S37  C28  108.28  3.000
 2UU  O34  S37  C28  110.11  3.000
 2UU  N31  S37  C28  104.69  3.000
 2UU  O35  C29  O32  122.07  3.000
 2UU  O32  C29  C23  124.42  3.000
 2UU  O35  C29  C23  113.51  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
 2UU  CONST_01  C26  C13  C5   C1      0.00   0.0  0
 2UU  CONST_02  C26  C12  C4   C1      0.00   0.0  0
 2UU  CONST_03  C22  C19  C6   C2    180.00   0.0  0
 2UU  CONST_04  C20  C19  C6   C2      0.00   0.0  0
 2UU  CONST_05  C20  C7   C3   C2      0.00   0.0  0
 2UU  CONST_06  C19  C6   C2   C3      0.00   0.0  0
 2UU  CONST_07  C19  C20  C7   C3      0.00   0.0  0
 2UU  CONST_08  C24  C20  C7   C3    180.00   0.0  0
 2UU  CONST_09  C13  C26  C12  C4      0.00   0.0  0
 2UU  CONST_10  C13  C5   C1   C4      0.00   0.0  0
 2UU  CONST_11  C12  C26  C13  C5      0.00   0.0  0
 2UU  CONST_12  C12  C4   C1   C5      0.00   0.0  0
 2UU  CONST_13  C21  C22  C19  C6      0.00   0.0  0
 2UU  CONST_14  C9   C22  C19  C6    180.00   0.0  0
 2UU  CONST_15  C24  C20  C19  C6    180.00   0.0  0
 2UU  CONST_16  C7   C20  C19  C6      0.00   0.0  0
 2UU  CONST_17  C7   C3   C2   C6      0.00   0.0  0
 2UU  CONST_18  C22  C19  C20  C7    180.00   0.0  0
 2UU  CONST_19  C11  C24  C20  C7    180.00   0.0  0
 2UU  CONST_20  C25  C23  C10  C8      0.00   0.0  0
 2UU  CONST_21  C25  C18  C21  C8      0.00   0.0  0
 2UU  CONST_25  C20  C19  C22  C9      0.00   0.0  0
 2UU  CONST_26  C20  C24  C11  C9      0.00   0.0  0
 2UU  CONST_27  C18  C25  C23  C10     0.00   0.0  0
 2UU  CONST_28  C18  C21  C8   C10     0.00   0.0  0
 2UU  CONST_29  C22  C21  C8   C10   180.00   0.0  0
 2UU  CONST_30  C21  C22  C9   C11   180.00   0.0  0
 2UU  CONST_31  C19  C22  C9   C11     0.00   0.0  0
 2UU  CONST_32  C19  C20  C24  C11     0.00   0.0  0
 2UU  CONST_33  C17  C15  C27  C14     0.00   0.0  0
 2UU  CONST_34  C17  C28  C16  C14     0.00   0.0  0
 2UU  CONST_35  C16  C28  C17  C15     0.00   0.0  0
 2UU  CONST_36  C16  C14  C27  C15     0.00   0.0  0
 2UU  CONST_38  C21  C22  C19  C20   180.00   0.0  0
 2UU  CONST_39  C23  C10  C8   C21     0.00   0.0  0
 2UU  CONST_40  C23  C25  C18  C21     0.00   0.0  0
 2UU  CONST_41  C25  C18  C21  C22   180.00   0.0  0
 2UU  CONST_42  C24  C11  C9   C22     0.00   0.0  0
 2UU  CONST_43  C24  C20  C19  C22     0.00   0.0  0
 2UU  CONST_44  C28  C17  C15  C27     0.00   0.0  0
 2UU  CONST_45  C28  C16  C14  C27     0.00   0.0  0
 2UU  CONST_46  O36  C26  C12  C4    180.00   0.0  0
 2UU  CONST_47  O36  C26  C13  C5    180.00   0.0  0
 2UU  CONST_48  C30  C24  C20  C7      0.00   0.0  0
 2UU  CONST_49  C29  C23  C10  C8    180.00   0.0  0
 2UU  CONST_50  C30  C24  C11  C9    180.00   0.0  0
 2UU  CONST_51  N31  C25  C23  C10   180.00   0.0  0
 2UU  CONST_52  S37  C28  C16  C14   180.00   0.0  0
 2UU  CONST_53  S37  C28  C17  C15   180.00   0.0  0
 2UU  CONST_54  O36  C27  C14  C16   180.00   0.0  0
 2UU  CONST_55  O36  C27  C15  C17   180.00   0.0  0
 2UU  CONST_56  C29  C23  C25  C18   180.00   0.0  0
 2UU  CONST_57  C30  C24  C20  C19   180.00   0.0  0
 2UU  CONST_58  N31  C25  C18  C21   180.00   0.0  0
 2UU  CONST_59  H13  C13  C5   C1    180.00   0.0  0
 2UU  CONST_60  H12  C12  C4   C1    180.00   0.0  0
 2UU  CONST_61  H7   C7   C3   C2    180.00   0.0  0
 2UU  CONST_62  H6   C6   C2   C3    180.00   0.0  0
 2UU  CONST_63  H5   C5   C1   C4    180.00   0.0  0
 2UU  CONST_64  H4   C4   C1   C5    180.00   0.0  0
 2UU  CONST_65  H3   C3   C2   C6    180.00   0.0  0
 2UU  CONST_66  H2   C2   C3   C7    180.00   0.0  0
 2UU  CONST_67  H18  C18  C21  C8    180.00   0.0  0
 2UU  CONST_68  H1   C1   C4   C12   180.00   0.0  0
 2UU  CONST_69  H15  C15  C27  C14   180.00   0.0  0
 2UU  CONST_70  H14  C14  C27  C15   180.00   0.0  0
 2UU  CONST_71  H17  C17  C28  C16   180.00   0.0  0
 2UU  CONST_72  H16  C16  C28  C17   180.00   0.0  0
 2UU  CONST_73  H8   C8   C21  C18   180.00   0.0  0
 2UU  CONST_74  H9   C9   C22  C19   180.00   0.0  0
 2UU  CONST_75  H11  C11  C24  C20   180.00   0.0  0
 2UU  CONST_76  H10  C10  C8   C21   180.00   0.0  0
 2UU  CONST_79  H31  N31  C25  C18   180.00   0.0  0
 2UU  CONST_80  H35  O35  C29  C23   180.00   0.0  0
 2UU  Var_01    O35  C29  C23  C10    -1.28  30.0  3
 2UU  Var_02    N31  S37  C28  C16  -114.80  30.0  3
 2UU  Var_03    C28  S37  N31  C25    46.14  30.0  3
 2UU  Var_04    H19  C30  C24  C11   119.88  30.0  2

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
 2UU  plan-1  C8   0.020
 2UU  plan-1  C10  0.020
 2UU  plan-1  C18  0.020
 2UU  plan-1  C21  0.020
 2UU  plan-1  C22  0.020
 2UU  plan-1  C23  0.020
 2UU  plan-1  C25  0.020
 2UU  plan-1  N31  0.020
 2UU  plan-1  H8   0.020
 2UU  plan-1  H10  0.020
 2UU  plan-1  H18  0.020
 2UU  plan-1  C29  0.020
 2UU  plan-2  C1   0.020
 2UU  plan-2  C4   0.020
 2UU  plan-2  C5   0.020
 2UU  plan-2  C12  0.020
 2UU  plan-2  C13  0.020
 2UU  plan-2  C26  0.020
 2UU  plan-2  O36  0.020
 2UU  plan-2  H1   0.020
 2UU  plan-2  H4   0.020
 2UU  plan-2  H5   0.020
 2UU  plan-2  H12  0.020
 2UU  plan-2  H13  0.020
 2UU  plan-3  C14  0.020
 2UU  plan-3  C15  0.020
 2UU  plan-3  C16  0.020
 2UU  plan-3  C17  0.020
 2UU  plan-3  C27  0.020
 2UU  plan-3  C28  0.020
 2UU  plan-3  O36  0.020
 2UU  plan-3  S37  0.020
 2UU  plan-3  H14  0.020
 2UU  plan-3  H15  0.020
 2UU  plan-3  H16  0.020
 2UU  plan-3  H17  0.020
 2UU  plan-4  C2   0.020
 2UU  plan-4  C3   0.020
 2UU  plan-4  C6   0.020
 2UU  plan-4  C7   0.020
 2UU  plan-4  C9   0.020
 2UU  plan-4  C11  0.020
 2UU  plan-4  C19  0.020
 2UU  plan-4  C20  0.020
 2UU  plan-4  C21  0.020
 2UU  plan-4  C22  0.020
 2UU  plan-4  C24  0.020
 2UU  plan-4  C30  0.020
 2UU  plan-4  H2   0.020
 2UU  plan-4  H3   0.020
 2UU  plan-4  H6   0.020
 2UU  plan-4  H7   0.020
 2UU  plan-4  H9   0.020
 2UU  plan-4  H11  0.020
 2UU  plan-5  C25  0.020
 2UU  plan-5  N31  0.020
 2UU  plan-5  S37  0.020
 2UU  plan-5  H31  0.020
 2UU  plan-6  C23  0.020
 2UU  plan-6  O32  0.020
 2UU  plan-6  O35  0.020
 2UU  plan-6  H35  0.020
 2UU  plan-6  C29  0.020

