# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 17:31:36 2020
#   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  65  45  .  2021-08-05  2021-08-05  
;
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    -1  -0.876   5.9847  -4.3989   0.4817
 6VB  O3   O   OS     0  -0.699   5.4865  -3.3583  -1.6880
 6VB  C7   C   CR6    0   0.210  -2.1701  -1.3918  -1.1270
 6VB  C8   C   CH2    0  -0.673  -2.3212  -0.1579  -1.9834
 6VB  C9   C   CR6    0   0.097  -2.3521   1.0845  -1.1224
 6VB  C10  C   CR16   0  -0.304  -3.5821   1.5605  -0.6835
 6VB  C11  C   CR6    0  -0.269  -3.6645   2.6675   0.1410
 6VB  C12  C   CR16   0  -0.243  -2.4983   3.3089   0.5317
 6VB  O13  O   OS     0  -0.732  -4.5240  -5.0751   1.0963
 6VB  C14  C   CH2    0  -0.517  -0.0481   3.6847   0.5097
 6VB  C15  C   CR6    0  -0.032   1.2655   3.0124   0.8121
 6VB  C16  C   CR16   0  -0.310   2.4277   3.5986   0.3333
 6VB  C17  C   CR6    0  -0.124   3.6646   3.0568   0.6437
 6VB  C18  C   CR16   0  -0.294   3.7590   1.9246   1.4274
 6VB  C19  C   CR6    0   0.093   2.6070   1.3153   1.9178
 6VB  C21  C   CR6    0  -0.033   2.8228  -1.1622   1.8280
 6VB  C22  C   CR16   0  -0.300   4.0435  -1.5521   1.2935
 6VB  O15  O   OS     0  -0.727  -5.7637  -2.9944   0.6370
 6VB  O14  O   OS    -1  -0.814  -4.3893  -3.1935   2.6709
 6VB  C5   C   CR6    0  -0.202  -3.1677  -2.9745   0.3955
 6VB  C4   C   CR16   0  -0.287  -1.9222  -3.5457   0.6230
 6VB  C6   C   CR16   0  -0.327  -3.2871  -1.9076  -0.4737
 6VB  C27  C   CR6    0   0.336  -0.9349  -1.9925  -0.9105
 6VB  O12  O   OH1    0  -0.665   0.1889  -1.4893  -1.5125
 6VB  C3   C   CR6    0  -0.011  -0.7919  -3.0720  -0.0314
 6VB  C2   C   CH2    0  -0.525   0.5326  -3.7647   0.1735
 6VB  C26  C   CR6    0   0.253  -1.1824   1.7447  -0.7241
 6VB  O8   O   OH1    0  -0.605   0.0407   1.3658  -1.1360
 6VB  C13  C   CR6    0   0.050  -1.2530   2.8688   0.1097
 6VB  S2   S   S      0   1.396  -5.2522   3.3316   0.6077
 6VB  O10  O   OS     0  -0.763  -5.0653   3.9133   1.9495
 6VB  O11  O   OS    -1  -0.750  -5.5596   4.3461  -0.4181
 6VB  O9   O   OS     0  -0.698  -6.1870   2.1952   0.5874
 6VB  C25  C   CR6    0   0.408   1.3587   1.8670   1.6117
 6VB  O4   O   OH1    0  -0.660   0.2048   1.3597   2.0860
 6VB  C20  C   CH2    0  -0.535   2.7613   0.0485   2.7295
 6VB  C    C   CR6    0   0.419   1.6734  -1.8646   1.4638
 6VB  O    O   OH1    0  -0.655   0.5152  -1.4624   2.0504
 6VB  C23  C   CR6    0  -0.311   4.1214  -2.5992   0.3929
 6VB  C24  C   CR16   0  -0.179   2.9646  -3.2668   0.0224
 6VB  C1   C   CR6    0  -0.060   1.7288  -2.9243   0.5524
 6VB  S    S   S      0   1.360   5.6976  -3.1490  -0.2445
 6VB  O1   O   OS     0  -0.686   6.6516  -2.0678   0.0591
 6VB  BR1  BR  BR     0  -0.096   5.2377   3.8778  -0.0140
 6VB  H1   H   HCH2   0   0.244  -1.5493  -0.0943  -2.7522
 6VB  H2   H   HCH2   0   0.251  -3.2648  -0.2234  -2.5270
 6VB  H3   H   HCR6   0   0.262  -4.4840   1.0512  -0.9995
 6VB  H4   H   HCR6   0   0.258  -2.5499   4.1687   1.1891
 6VB  H5   H   HCH2   0   0.233  -0.3346   4.2743   1.3858
 6VB  H6   H   HCH2   0   0.286   0.1346   4.4219  -0.2778
 6VB  H7   H   HCR6   0   0.245   2.3534   4.4805  -0.2909
 6VB  H8   H   HCR6   0   0.267   4.7255   1.5036   1.6749
 6VB  H9   H   HCR6   0   0.255   4.9399  -1.0207   1.5863
 6VB  H10  H   HCR6   0   0.282  -1.8196  -4.3818   1.3046
 6VB  H11  H   HCR6   0   0.252  -4.2574  -1.4605  -0.6499
 6VB  H12  H   HOH1   0   0.449   0.1981  -1.7089  -2.4533
 6VB  H13  H   HCH2   0   0.232   0.3920  -4.5325   0.9394
 6VB  H14  H   HCH2   0   0.291   0.7848  -4.3063  -0.7414
 6VB  H15  H   HOH1   0   0.469   0.0770   0.4309  -1.3954
 6VB  H16  H   HOH1   0   0.451   0.2656   0.4003   2.2250
 6VB  H17  H   HCH2   0   0.273   3.6955   0.1100   3.2898
 6VB  H18  H   HCH2   0   0.262   1.9768  -0.0467   3.4815
 6VB  H19  H   HOH1   0   0.447  -0.2514  -1.9454   1.7149
 6VB  H20  H   HCR6   0   0.243   3.0114  -4.0760  -0.6966
 6VB  S3   S   S      0   1.389  -4.5912  -3.6153   1.2747

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   deloc     1.472  0.020  1.472
 6VB  O10  S2   deloc     1.474  0.020  1.474
 6VB  S2   O11  deloc     1.475  0.020  1.475
 6VB  S2   C11  single    1.783  0.020  1.783
 6VB  C11  C12  aromatic  1.387  0.020  1.387
 6VB  C11  C10  aromatic  1.383  0.020  1.383
 6VB  C12  C13  single    1.387  0.020  1.387
 6VB  C10  C9   single    1.390  0.020  1.390
 6VB  BR1  C17  single    1.892  0.020  1.892
 6VB  C13  C14  single    1.509  0.020  1.509
 6VB  C13  C26  aromatic  1.401  0.020  1.401
 6VB  C16  C17  aromatic  1.386  0.020  1.386
 6VB  C16  C15  single    1.387  0.020  1.387
 6VB  C14  C15  single    1.506  0.020  1.506
 6VB  C17  C18  aromatic  1.380  0.020  1.380
 6VB  C9   C26  aromatic  1.401  0.020  1.401
 6VB  C9   C8   single    1.512  0.020  1.512
 6VB  C15  C25  aromatic  1.400  0.020  1.400
 6VB  C26  O8   single    1.345  0.020  1.345
 6VB  O13  S3   deloc     1.472  0.020  1.472
 6VB  O15  S3   deloc     1.472  0.020  1.472
 6VB  C8   C7   single    1.509  0.020  1.509
 6VB  C6   C7   single    1.393  0.020  1.393
 6VB  C6   C5   aromatic  1.381  0.020  1.381
 6VB  C18  C19  single    1.392  0.020  1.392
 6VB  S3   C5   single    1.792  0.020  1.792
 6VB  S3   O14  deloc     1.472  0.020  1.472
 6VB  C25  C19  aromatic  1.399  0.020  1.399
 6VB  C25  O4   single    1.347  0.020  1.347
 6VB  C7   C27  aromatic  1.391  0.020  1.391
 6VB  C5   C4   aromatic  1.389  0.020  1.389
 6VB  C19  C20  single    1.512  0.020  1.512
 6VB  O1   S    deloc     1.474  0.020  1.474
 6VB  C27  O12  single    1.371  0.020  1.371
 6VB  C27  C3   aromatic  1.399  0.020  1.399
 6VB  C4   C3   single    1.389  0.020  1.389
 6VB  C3   C2   single    1.509  0.020  1.509
 6VB  C20  C21  single    1.511  0.020  1.511
 6VB  C22  C21  single    1.388  0.020  1.388
 6VB  C22  C23  aromatic  1.383  0.020  1.383
 6VB  C21  C    aromatic  1.395  0.020  1.395
 6VB  S    C23  single    1.787  0.020  1.787
 6VB  S    O3   deloc     1.474  0.020  1.474
 6VB  S    O2   deloc     1.474  0.020  1.474
 6VB  C23  C24  aromatic  1.386  0.020  1.386
 6VB  C    O    single    1.359  0.020  1.359
 6VB  C    C1   aromatic  1.399  0.020  1.399
 6VB  C24  C1   single    1.388  0.020  1.388
 6VB  C1   C2   single    1.510  0.020  1.510
 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

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  C27  C7   C6   118.64  3.000
 6VB  C27  C7   C8   122.03  3.000
 6VB  C6   C7   C8   119.24  3.000
 6VB  H2   C8   H1   105.32  3.000
 6VB  H2   C8   C9   108.39  3.000
 6VB  H1   C8   C9   111.57  3.000
 6VB  H2   C8   C7   108.68  3.000
 6VB  H1   C8   C7   112.12  3.000
 6VB  C9   C8   C7   110.52  3.000
 6VB  C26  C9   C10  119.19  3.000
 6VB  C26  C9   C8   122.15  3.000
 6VB  C10  C9   C8   118.64  3.000
 6VB  H3   C10  C11  120.06  3.000
 6VB  H3   C10  C9   118.94  3.000
 6VB  C11  C10  C9   121.01  3.000
 6VB  S2   C11  C12  120.17  3.000
 6VB  C12  C11  C10  119.22  3.000
 6VB  S2   C11  C10  120.48  3.000
 6VB  H4   C12  C13  118.63  3.000
 6VB  H4   C12  C11  119.86  3.000
 6VB  C13  C12  C11  121.50  3.000
 6VB  H6   C14  H5   104.90  3.000
 6VB  H6   C14  C13  107.87  3.000
 6VB  H5   C14  C13  107.13  3.000
 6VB  H6   C14  C15  107.43  3.000
 6VB  H5   C14  C15  107.94  3.000
 6VB  C13  C14  C15  120.54  3.000
 6VB  C25  C15  C16  119.16  3.000
 6VB  C25  C15  C14  122.54  3.000
 6VB  C16  C15  C14  118.22  3.000
 6VB  H7   C16  C17  120.58  3.000
 6VB  H7   C16  C15  119.05  3.000
 6VB  C17  C16  C15  120.36  3.000
 6VB  BR1  C17  C18  119.76  3.000
 6VB  C18  C17  C16  120.60  3.000
 6VB  BR1  C17  C16  119.64  3.000
 6VB  H8   C18  C19  119.19  3.000
 6VB  H8   C18  C17  120.65  3.000
 6VB  C19  C18  C17  120.16  3.000
 6VB  C20  C19  C25  122.61  3.000
 6VB  C20  C19  C18  118.10  3.000
 6VB  C25  C19  C18  119.26  3.000
 6VB  C    C21  C20  121.71  3.000
 6VB  C    C21  C22  118.84  3.000
 6VB  C20  C21  C22  119.37  3.000
 6VB  H9   C22  C23  120.07  3.000
 6VB  H9   C22  C21  119.09  3.000
 6VB  C23  C22  C21  120.84  3.000
 6VB  C6   C5   C4   119.88  3.000
 6VB  C4   C5   S3   119.01  3.000
 6VB  C6   C5   S3   121.09  3.000
 6VB  H10  C4   C3   118.84  3.000
 6VB  H10  C4   C5   120.35  3.000
 6VB  C3   C4   C5   120.81  3.000
 6VB  H11  C6   C5   119.91  3.000
 6VB  H11  C6   C7   119.30  3.000
 6VB  C5   C6   C7   120.79  3.000
 6VB  C3   C27  O12  118.38  3.000
 6VB  C3   C27  C7   121.45  3.000
 6VB  O12  C27  C7   120.08  3.000
 6VB  H12  O12  C27  110.61  3.000
 6VB  C2   C3   C27  121.95  3.000
 6VB  C2   C3   C4   119.59  3.000
 6VB  C27  C3   C4   118.41  3.000
 6VB  H14  C2   H13  105.56  3.000
 6VB  H14  C2   C1   107.65  3.000
 6VB  H13  C2   C1   108.47  3.000
 6VB  H14  C2   C3   108.45  3.000
 6VB  H13  C2   C3   107.73  3.000
 6VB  C1   C2   C3   118.29  3.000
 6VB  C13  C26  O8   117.00  3.000
 6VB  O8   C26  C9   122.64  3.000
 6VB  C13  C26  C9   120.34  3.000
 6VB  H15  O8   C26  112.77  3.000
 6VB  C26  C13  C14  123.45  3.000
 6VB  C26  C13  C12  118.75  3.000
 6VB  C14  C13  C12  117.70  3.000
 6VB  O9   S2   O11  112.90  3.000
 6VB  O11  S2   O10  112.83  3.000
 6VB  O9   S2   O10  113.44  3.000
 6VB  O11  S2   C11  105.05  3.000
 6VB  O10  S2   C11  105.80  3.000
 6VB  O9   S2   C11  105.92  3.000
 6VB  O4   C25  C19  122.62  3.000
 6VB  O4   C25  C15  116.89  3.000
 6VB  C19  C25  C15  120.47  3.000
 6VB  H16  O4   C25  111.64  3.000
 6VB  H18  C20  H17  105.47  3.000
 6VB  H18  C20  C21  111.76  3.000
 6VB  H17  C20  C21  108.46  3.000
 6VB  H18  C20  C19  111.69  3.000
 6VB  H17  C20  C19  108.41  3.000
 6VB  C21  C20  C19  110.80  3.000
 6VB  C1   C    O    122.62  3.000
 6VB  C1   C    C21  121.25  3.000
 6VB  O    C    C21  116.13  3.000
 6VB  H19  O    C    112.24  3.000
 6VB  S    C23  C24  119.52  3.000
 6VB  C24  C23  C22  119.45  3.000
 6VB  S    C23  C22  120.98  3.000
 6VB  H20  C24  C1   118.45  3.000
 6VB  H20  C24  C23  120.07  3.000
 6VB  C1   C24  C23  121.49  3.000
 6VB  C24  C1   C    118.11  3.000
 6VB  C24  C1   C2   118.18  3.000
 6VB  C    C1   C2   123.62  3.000
 6VB  O1   S    C23  105.78  3.000
 6VB  C23  S    O3   105.47  3.000
 6VB  O1   S    O3   113.50  3.000
 6VB  O3   S    O2   112.96  3.000
 6VB  C23  S    O2   104.89  3.000
 6VB  O1   S    O2   113.25  3.000
 6VB  C5   S3   O14  104.71  3.000
 6VB  O14  S3   O15  113.52  3.000
 6VB  C5   S3   O15  105.63  3.000
 6VB  O14  S3   O13  113.12  3.000
 6VB  C5   S3   O13  105.01  3.000
 6VB  O15  S3   O13  113.71  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
 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    -91.49  30.0  1
 6VB  Var_02    C6   C7   C8   C9     79.39  30.0  1
 6VB  Var_03    C15  C14  C13  C12   145.38  30.0  1
 6VB  Var_04    C13  C14  C15  C16   138.20  30.0  1
 6VB  Var_05    C21  C20  C19  C18   -85.79  30.0  1
 6VB  Var_06    C22  C21  C20  C19    86.07  30.0  1
 6VB  Var_07    C1   C2   C3   C4   -129.01  30.0  1
 6VB  Var_08    C    C1   C2   C3     40.62  30.0  1
 6VB  Var_09    C22  C23  S    O2    103.96  30.0  2
 6VB  Var_10    O9   S2   C11  C10    28.57  30.0  2
 6VB  Var_11    C6   C5   S3   O13   132.60  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

