# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 23:16:42 2021
#   Inital geometry file: a 179 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
#
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
 6VB  6VB  'None                     '  ligand  68  45  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6VB
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
 6VB  O2   O   OS    0  -0.697  17.1932   -6.0357  16.1782
 6VB  O3   O   OS    0  -0.613  15.4173   -7.3000  14.9463
 6VB  C7   C   CR6   0   0.074  21.6833  -11.3384  15.7838
 6VB  C8   C   CH2   0  -0.622  21.5486  -12.4458  14.7727
 6VB  C9   C   CR6   0   0.056  20.2185  -12.3429  14.0528
 6VB  C10  C   CR16  0  -0.279  20.0076  -11.2279  13.2558
 6VB  C11  C   CR6   0  -0.222  18.8127  -11.0663  12.5791
 6VB  C12  C   CR16  0  -0.264  17.7984  -12.0069  12.7021
 6VB  O13  O   OS    0  -0.636  23.2992   -6.7506  16.8986
 6VB  C14  C   CH2   0  -0.575  16.8036  -14.0678  13.6849
 6VB  C15  C   CR6   0   0.054  15.6468  -13.3811  14.3661
 6VB  C16  C   CR16  0  -0.309  14.4767  -13.1003  13.6759
 6VB  C17  C   CR6   0  -0.107  13.4491  -12.4097  14.3004
 6VB  C18  C   CR16  0  -0.310  13.5848  -11.9631  15.6028
 6VB  C19  C   CR6   0   0.046  14.7518  -12.2281  16.3113
 6VB  C21  C   CR6   0   0.087  16.0700  -10.6057  17.6344
 6VB  C22  C   CR16  0  -0.273  15.9133   -9.5216  16.7840
 6VB  O15  O   OS    0  -0.641  24.2380   -7.9451  14.8999
 6VB  O14  O   OS    0  -0.712  25.0747   -8.4809  17.0789
 6VB  C5   C   CR6   0  -0.231  22.6117   -9.2430  16.4950
 6VB  C4   C   CR16  0  -0.316  21.7027   -9.1666  17.5404
 6VB  C6   C   CR16  0  -0.313  22.5905  -10.3106  15.6063
 6VB  C27  C   CR6   0   0.355  20.8180  -11.2919  16.8833
 6VB  O12  O   OH1   0  -0.605  20.0049  -12.3433  17.0281
 6VB  C3   C   CR6   0   0.044  20.7841  -10.1843  17.7390
 6VB  C2   C   CH2   0  -0.642  19.7000  -10.0519  18.7772
 6VB  C26  C   CR6   0   0.296  19.1932  -13.2908  14.1744
 6VB  O8   O   OH1   0  -0.617  19.3388  -14.4145  14.8892
 6VB  C13  C   CR6   0   0.053  17.9672  -13.1147  13.5105
 6VB  S2   S   S     0   1.449  18.5802   -9.6796  11.5265
 6VB  O10  O   OS    0  -0.647  19.7730   -8.8540  11.5620
 6VB  O11  O   OS    0  -0.744  17.3689   -8.8933  12.1837
 6VB  O9   O   OS    0  -0.654  18.0595  -10.1252  10.2506
 6VB  C25  C   CR6   0   0.323  15.7642  -12.9702  15.6970
 6VB  O4   O   OH1   0  -0.598  16.9086  -13.2980  16.3181
 6VB  C20  C   CH2   0  -0.662  14.9592  -11.6357  17.6851
 6VB  C    C   CR6   0   0.232  17.2852  -10.7518  18.3094
 6VB  O    O   OH1   0  -0.638  17.5286  -11.8008  19.1246
 6VB  C23  C   CR6   0  -0.223  16.9587   -8.6383  16.5905
 6VB  C24  C   CR16  0  -0.246  18.1789   -8.8124  17.2300
 6VB  C1   C   CR6   0   0.077  18.3517   -9.8634  18.1097
 6VB  S    S   S     0   1.498  16.7868   -7.3597  15.4029
 6VB  O1   O   OS    0  -0.670  17.8545   -7.4805  14.4129
 6VB  BR1  BR  BR    0  -0.060  11.8534  -12.0524  13.3519
 6VB  H1   H   HCH2  0   0.274  21.7044  -13.4198  15.2402
 6VB  H2   H   HCH2  0   0.298  22.3526  -12.3528  14.0414
 6VB  H3   H   HCR6  0   0.274  20.7941  -10.4897  13.1619
 6VB  H4   H   HCR6  0   0.274  16.8551  -11.8755  12.1846
 6VB  H5   H   HCH2  0   0.278  16.4750  -14.4155  12.7035
 6VB  H6   H   HCH2  0   0.279  17.1035  -14.9533  14.2431
 6VB  H7   H   HCR6  0   0.275  14.3788  -13.4282  12.6484
 6VB  H8   H   HCR6  0   0.280  12.7975  -11.3939  16.0808
 6VB  H9   H   HCR6  0   0.288  14.9777   -9.3995  16.2538
 6VB  H10  H   HCR6  0   0.290  21.6879   -8.3086  18.2004
 6VB  H11  H   HCR6  0   0.287  23.2683  -10.3462  14.7632
 6VB  H12  H   HOH1  0   0.486  19.5424  -12.3526  17.8737
 6VB  H13  H   HCH2  0   0.296  19.6909  -10.9006  19.4623
 6VB  H14  H   HCH2  0   0.310  19.9111   -9.1835  19.4038
 6VB  H15  H   HOH1  0   0.477  20.0162  -14.3126  15.5663
 6VB  H16  H   HOH1  0   0.471  16.8554  -13.1795  17.2710
 6VB  H17  H   HCH2  0   0.315  14.0354  -11.1590  18.0149
 6VB  H18  H   HCH2  0   0.275  15.1436  -12.4216  18.4229
 6VB  H19  H   HOH1  0   0.493  16.7304  -12.1339  19.5511
 6VB  H20  H   HCR6  0   0.289  19.0008   -8.1296  17.0507
 6VB  H21  H   H     0   0.513  16.5320   -5.7773  16.8435
 6VB  H22  H   H     0   0.502  24.9797   -8.3718  18.0392
 6VB  H23  H   H     0   0.491  17.6164   -8.3924  13.0021
 6VB  S3   S   S     0   1.463  23.7910   -7.9624  16.2751

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
 6VB  O9   S2   double    1.448  0.020  1.448
 6VB  O10  S2   double    1.451  0.020  1.451
 6VB  S2   O11  single    1.587  0.020  1.587
 6VB  S2   C11  single    1.756  0.020  1.756
 6VB  C11  C12  aromatic  1.389  0.020  1.389
 6VB  C11  C10  aromatic  1.383  0.020  1.383
 6VB  C12  C13  single    1.382  0.020  1.382
 6VB  C10  C9   single    1.387  0.020  1.387
 6VB  BR1  C17  single    1.890  0.020  1.890
 6VB  C13  C14  single    1.514  0.020  1.514
 6VB  C13  C26  aromatic  1.405  0.020  1.405
 6VB  C16  C17  aromatic  1.387  0.020  1.387
 6VB  C16  C15  single    1.387  0.020  1.387
 6VB  C14  C15  single    1.508  0.020  1.508
 6VB  C17  C18  aromatic  1.384  0.020  1.384
 6VB  C9   C26  aromatic  1.402  0.020  1.402
 6VB  C9   C8   single    1.516  0.020  1.516
 6VB  C15  C25  aromatic  1.398  0.020  1.398
 6VB  C26  O8   single    1.340  0.020  1.340
 6VB  O13  S3   double    1.449  0.020  1.449
 6VB  O15  S3   double    1.446  0.020  1.446
 6VB  C8   C7   single    1.506  0.020  1.506
 6VB  C6   C7   single    1.382  0.020  1.382
 6VB  C6   C5   aromatic  1.389  0.020  1.389
 6VB  C18  C19  single    1.391  0.020  1.391
 6VB  S3   C5   single    1.755  0.020  1.755
 6VB  S3   O14  single    1.601  0.020  1.601
 6VB  C25  C19  aromatic  1.398  0.020  1.398
 6VB  C25  O4   single    1.343  0.020  1.343
 6VB  C7   C27  aromatic  1.400  0.020  1.400
 6VB  C5   C4   aromatic  1.387  0.020  1.387
 6VB  C19  C20  single    1.510  0.020  1.510
 6VB  O1   S    double    1.461  0.020  1.461
 6VB  C27  O12  single    1.337  0.020  1.337
 6VB  C27  C3   aromatic  1.400  0.020  1.400
 6VB  C4   C3   single    1.385  0.020  1.385
 6VB  C3   C2   single    1.507  0.020  1.507
 6VB  C20  C21  single    1.516  0.020  1.516
 6VB  C22  C21  single    1.387  0.020  1.387
 6VB  C22  C23  aromatic  1.382  0.020  1.382
 6VB  C21  C    aromatic  1.398  0.020  1.398
 6VB  S    C23  single    1.754  0.020  1.754
 6VB  S    O3   double    1.445  0.020  1.445
 6VB  S    O2   single    1.587  0.020  1.587
 6VB  C23  C24  aromatic  1.389  0.020  1.389
 6VB  C    O    single    1.351  0.020  1.351
 6VB  C    C1   aromatic  1.402  0.020  1.402
 6VB  C24  C1   single    1.381  0.020  1.381
 6VB  C1   C2   single    1.516  0.020  1.516
 6VB  C8   H1   single    0.970  0.020  1.090
 6VB  C8   H2   single    0.970  0.020  1.090
 6VB  C10  H3   single    0.930  0.020  1.080
 6VB  C12  H4   single    0.930  0.020  1.080
 6VB  C14  H5   single    0.970  0.020  1.090
 6VB  C14  H6   single    0.970  0.020  1.090
 6VB  C16  H7   single    0.930  0.020  1.080
 6VB  C18  H8   single    0.930  0.020  1.080
 6VB  C22  H9   single    0.930  0.020  1.080
 6VB  C4   H10  single    0.930  0.020  1.080
 6VB  C6   H11  single    0.930  0.020  1.080
 6VB  O12  H12  single    0.850  0.020  0.980
 6VB  C2   H13  single    0.970  0.020  1.090
 6VB  C2   H14  single    0.970  0.020  1.090
 6VB  O8   H15  single    0.850  0.020  0.980
 6VB  O4   H16  single    0.850  0.020  0.980
 6VB  C20  H17  single    0.970  0.020  1.090
 6VB  C20  H18  single    0.970  0.020  1.090
 6VB  O    H19  single    0.850  0.020  0.980
 6VB  C24  H20  single    0.930  0.020  1.080
 6VB  O2   H21  single    0.850  0.020  0.980
 6VB  O14  H22  single    0.850  0.020  0.980
 6VB  O11  H23  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
 6VB  H21  O2   S    112.43  3.000
 6VB  C27  C7   C6   118.81  3.000
 6VB  C27  C7   C8   119.77  3.000
 6VB  C6   C7   C8   121.29  3.000
 6VB  H2   C8   H1   104.94  3.000
 6VB  H2   C8   C9   108.82  3.000
 6VB  H1   C8   C9   112.90  3.000
 6VB  H2   C8   C7   108.76  3.000
 6VB  H1   C8   C7   110.85  3.000
 6VB  C9   C8   C7   110.34  3.000
 6VB  C26  C9   C10  118.85  3.000
 6VB  C26  C9   C8   123.69  3.000
 6VB  C10  C9   C8   117.45  3.000
 6VB  H3   C10  C11  120.37  3.000
 6VB  H3   C10  C9   119.19  3.000
 6VB  C11  C10  C9   120.44  3.000
 6VB  S2   C11  C12  119.41  3.000
 6VB  C12  C11  C10  120.58  3.000
 6VB  S2   C11  C10  120.00  3.000
 6VB  H4   C12  C13  118.87  3.000
 6VB  H4   C12  C11  120.75  3.000
 6VB  C13  C12  C11  120.37  3.000
 6VB  H6   C14  H5   106.54  3.000
 6VB  H6   C14  C13  111.06  3.000
 6VB  H5   C14  C13  109.16  3.000
 6VB  H6   C14  C15  110.49  3.000
 6VB  H5   C14  C15  108.67  3.000
 6VB  C13  C14  C15  110.78  3.000
 6VB  C25  C15  C16  119.02  3.000
 6VB  C25  C15  C14  119.97  3.000
 6VB  C16  C15  C14  120.97  3.000
 6VB  H7   C16  C17  120.74  3.000
 6VB  H7   C16  C15  119.14  3.000
 6VB  C17  C16  C15  120.12  3.000
 6VB  BR1  C17  C18  119.61  3.000
 6VB  C18  C17  C16  120.80  3.000
 6VB  BR1  C17  C16  119.59  3.000
 6VB  H8   C18  C19  119.04  3.000
 6VB  H8   C18  C17  120.93  3.000
 6VB  C19  C18  C17  120.03  3.000
 6VB  C20  C19  C25  120.57  3.000
 6VB  C20  C19  C18  120.26  3.000
 6VB  C25  C19  C18  119.02  3.000
 6VB  C    C21  C20  123.37  3.000
 6VB  C    C21  C22  118.43  3.000
 6VB  C20  C21  C22  117.97  3.000
 6VB  H9   C22  C23  120.88  3.000
 6VB  H9   C22  C21  119.09  3.000
 6VB  C23  C22  C21  120.00  3.000
 6VB  H22  O14  S3   112.44  3.000
 6VB  C6   C5   C4   120.95  3.000
 6VB  C4   C5   S3   119.64  3.000
 6VB  C6   C5   S3   119.40  3.000
 6VB  H10  C4   C3   119.06  3.000
 6VB  H10  C4   C5   120.80  3.000
 6VB  C3   C4   C5   120.13  3.000
 6VB  H11  C6   C5   120.93  3.000
 6VB  H11  C6   C7   119.11  3.000
 6VB  C5   C6   C7   119.95  3.000
 6VB  C3   C27  O12  122.76  3.000
 6VB  C3   C27  C7   121.42  3.000
 6VB  O12  C27  C7   115.78  3.000
 6VB  H12  O12  C27  113.23  3.000
 6VB  C2   C3   C27  120.54  3.000
 6VB  C2   C3   C4   120.75  3.000
 6VB  C27  C3   C4   118.52  3.000
 6VB  H14  C2   H13  105.08  3.000
 6VB  H14  C2   C1   109.02  3.000
 6VB  H13  C2   C1   111.46  3.000
 6VB  H14  C2   C3   109.04  3.000
 6VB  H13  C2   C3   111.73  3.000
 6VB  C1   C2   C3   110.32  3.000
 6VB  C13  C26  O8   116.87  3.000
 6VB  O8   C26  C9   122.28  3.000
 6VB  C13  C26  C9   120.82  3.000
 6VB  H15  O8   C26  111.27  3.000
 6VB  C26  C13  C14  122.48  3.000
 6VB  C26  C13  C12  118.91  3.000
 6VB  C14  C13  C12  118.57  3.000
 6VB  O9   S2   O11  104.06  3.000
 6VB  O11  S2   O10  109.60  3.000
 6VB  O9   S2   O10  119.48  3.000
 6VB  O11  S2   C11  104.13  3.000
 6VB  O10  S2   C11  109.01  3.000
 6VB  O9   S2   C11  109.43  3.000
 6VB  H23  O11  S2   113.70  3.000
 6VB  O4   C25  C19  122.94  3.000
 6VB  O4   C25  C15  116.12  3.000
 6VB  C19  C25  C15  120.92  3.000
 6VB  H16  O4   C25  112.40  3.000
 6VB  H18  C20  H17  104.65  3.000
 6VB  H18  C20  C21  112.79  3.000
 6VB  H17  C20  C21  109.50  3.000
 6VB  H18  C20  C19  110.79  3.000
 6VB  H17  C20  C19  109.28  3.000
 6VB  C21  C20  C19  109.68  3.000
 6VB  C1   C    O    116.17  3.000
 6VB  C1   C    C21  121.75  3.000
 6VB  O    C    C21  121.96  3.000
 6VB  H19  O    C    112.71  3.000
 6VB  S    C23  C24  119.31  3.000
 6VB  C24  C23  C22  121.33  3.000
 6VB  S    C23  C22  119.12  3.000
 6VB  H20  C24  C1   119.33  3.000
 6VB  H20  C24  C23  120.76  3.000
 6VB  C1   C24  C23  119.91  3.000
 6VB  C24  C1   C    118.52  3.000
 6VB  C24  C1   C2   119.09  3.000
 6VB  C    C1   C2   122.33  3.000
 6VB  O1   S    C23  109.09  3.000
 6VB  C23  S    O3   109.70  3.000
 6VB  O1   S    O3   118.81  3.000
 6VB  O3   S    O2   111.26  3.000
 6VB  C23  S    O2   104.61  3.000
 6VB  O1   S    O2   102.29  3.000
 6VB  C5   S3   O14  103.87  3.000
 6VB  O14  S3   O15  103.50  3.000
 6VB  C5   S3   O15  109.61  3.000
 6VB  O14  S3   O13  109.08  3.000
 6VB  C5   S3   O13  109.17  3.000
 6VB  O15  S3   O13  120.27  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
 6VB  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 6VB  CONST_02  C4   C3   C27  C7      0.00   0.0  0
 6VB  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 6VB  CONST_04  C12  C13  C26  C9      0.00   0.0  0
 6VB  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 6VB  CONST_06  C13  C26  C9   C10     0.00   0.0  0
 6VB  CONST_07  C26  C13  C12  C11     0.00   0.0  0
 6VB  CONST_08  C26  C9   C10  C11     0.00   0.0  0
 6VB  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 6VB  CONST_10  C18  C19  C25  C15     0.00   0.0  0
 6VB  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 6VB  CONST_12  C19  C25  C15  C16     0.00   0.0  0
 6VB  CONST_13  C25  C15  C16  C17     0.00   0.0  0
 6VB  CONST_14  C25  C19  C18  C17     0.00   0.0  0
 6VB  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 6VB  CONST_16  C24  C1   C    C21     0.00   0.0  0
 6VB  CONST_17  C1   C    C21  C22     0.00   0.0  0
 6VB  CONST_18  C1   C24  C23  C22     0.00   0.0  0
 6VB  CONST_19  C27  C7   C6   C5      0.00   0.0  0
 6VB  CONST_20  C27  C3   C4   C5      0.00   0.0  0
 6VB  CONST_21  C3   C27  C7   C6      0.00   0.0  0
 6VB  CONST_22  C3   C4   C5   C6      0.00   0.0  0
 6VB  CONST_23  C23  C22  C21  C       0.00   0.0  0
 6VB  CONST_24  C23  C24  C1   C       0.00   0.0  0
 6VB  CONST_25  S3   C5   C6   C7    180.00   0.0  0
 6VB  CONST_26  O8   C26  C9   C8      0.00   0.0  0
 6VB  CONST_27  O12  C27  C7   C8      0.00   0.0  0
 6VB  CONST_28  S2   C11  C10  C9    180.00   0.0  0
 6VB  CONST_29  O8   C26  C9   C10   180.00   0.0  0
 6VB  CONST_30  O8   C26  C13  C12   180.00   0.0  0
 6VB  CONST_31  O8   C26  C13  C14     0.00   0.0  0
 6VB  CONST_32  O4   C25  C15  C14     0.00   0.0  0
 6VB  CONST_33  BR1  C17  C16  C15   180.00   0.0  0
 6VB  CONST_34  O4   C25  C15  C16   180.00   0.0  0
 6VB  CONST_35  O4   C25  C19  C18   180.00   0.0  0
 6VB  CONST_36  BR1  C17  C18  C19   180.00   0.0  0
 6VB  CONST_37  S    C23  C22  C21   180.00   0.0  0
 6VB  CONST_38  O    C    C21  C22   180.00   0.0  0
 6VB  CONST_39  C3   C4   C5   S3    180.00   0.0  0
 6VB  CONST_40  O12  C27  C3   C4    180.00   0.0  0
 6VB  CONST_41  O12  C27  C7   C6    180.00   0.0  0
 6VB  CONST_42  C2   C3   C27  O12     0.00   0.0  0
 6VB  CONST_43  O    C    C1   C2      0.00   0.0  0
 6VB  CONST_44  S2   C11  C12  C13   180.00   0.0  0
 6VB  CONST_45  C20  C19  C25  O4      0.00   0.0  0
 6VB  CONST_46  O    C    C21  C20     0.00   0.0  0
 6VB  CONST_47  C24  C1   C    O     180.00   0.0  0
 6VB  CONST_48  S    C23  C24  C1    180.00   0.0  0
 6VB  CONST_49  H3   C10  C9   C8      0.00   0.0  0
 6VB  CONST_50  H11  C6   C7   C8      0.00   0.0  0
 6VB  CONST_51  H4   C12  C11  C10   180.00   0.0  0
 6VB  CONST_52  H7   C16  C15  C14     0.00   0.0  0
 6VB  CONST_53  H8   C18  C17  C16   180.00   0.0  0
 6VB  CONST_54  H20  C24  C23  C22   180.00   0.0  0
 6VB  CONST_55  H10  C4   C5   C6    180.00   0.0  0
 6VB  CONST_56  H9   C22  C21  C20     0.00   0.0  0
 6VB  Var_01    C10  C9   C8   C7     64.98  30.0  1
 6VB  Var_02    C6   C7   C8   C9   -110.75  30.0  1
 6VB  Var_03    C15  C14  C13  C12   -63.67  30.0  1
 6VB  Var_04    C13  C14  C15  C16   110.51  30.0  1
 6VB  Var_05    C21  C20  C19  C18  -111.55  30.0  1
 6VB  Var_06    C22  C21  C20  C19    59.30  30.0  1
 6VB  Var_07    C1   C2   C3   C4    108.64  30.0  1
 6VB  Var_08    C    C1   C2   C3    120.64  30.0  1
 6VB  Var_09    C22  C23  S    O2    129.31  30.0  2
 6VB  Var_10    O9   S2   C11  C10   131.35  30.0  1
 6VB  Var_11    C6   C5   S3   O13   155.98  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
 6VB  plan-1  C8   0.020
 6VB  plan-1  C9   0.020
 6VB  plan-1  C10  0.020
 6VB  plan-1  C11  0.020
 6VB  plan-1  C12  0.020
 6VB  plan-1  C14  0.020
 6VB  plan-1  C26  0.020
 6VB  plan-1  O8   0.020
 6VB  plan-1  C13  0.020
 6VB  plan-1  S2   0.020
 6VB  plan-1  H3   0.020
 6VB  plan-1  H4   0.020
 6VB  plan-2  C14  0.020
 6VB  plan-2  C15  0.020
 6VB  plan-2  C16  0.020
 6VB  plan-2  C17  0.020
 6VB  plan-2  C18  0.020
 6VB  plan-2  C19  0.020
 6VB  plan-2  C25  0.020
 6VB  plan-2  O4   0.020
 6VB  plan-2  C20  0.020
 6VB  plan-2  BR1  0.020
 6VB  plan-2  H7   0.020
 6VB  plan-2  H8   0.020
 6VB  plan-3  C21  0.020
 6VB  plan-3  C22  0.020
 6VB  plan-3  C2   0.020
 6VB  plan-3  C20  0.020
 6VB  plan-3  C    0.020
 6VB  plan-3  O    0.020
 6VB  plan-3  C23  0.020
 6VB  plan-3  C24  0.020
 6VB  plan-3  C1   0.020
 6VB  plan-3  S    0.020
 6VB  plan-3  H9   0.020
 6VB  plan-3  H20  0.020
 6VB  plan-4  C7   0.020
 6VB  plan-4  C8   0.020
 6VB  plan-4  C5   0.020
 6VB  plan-4  C4   0.020
 6VB  plan-4  C6   0.020
 6VB  plan-4  C27  0.020
 6VB  plan-4  O12  0.020
 6VB  plan-4  C3   0.020
 6VB  plan-4  C2   0.020
 6VB  plan-4  H10  0.020
 6VB  plan-4  H11  0.020
 6VB  plan-4  S3   0.020

