# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 07:23:11 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2
#
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
 FC9  FC9  '2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid'  ligand  67  45  .  2021-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FC9
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
 FC9  C9   C  CR16  0  -0.279  -5.2613   4.9055  14.8808
 FC9  C10  C  CR6   0   0.406  -3.9415   4.7404  14.4838
 FC9  C11  C  CR16  0  -0.299  -3.1027   3.8483  15.1438
 FC9  C12  C  CR16  0  -0.206  -3.5862   3.1255  16.2170
 FC9  C8   C  CR16  0  -0.228  -5.7479   4.1706  15.9496
 FC9  C7   C  CR6   0  -0.210  -4.9079   3.2891  16.6105
 FC9  S    S  S     0   1.365  -5.5002   2.3708  18.0042
 FC9  O1   O  OS    0  -0.648  -6.8211   2.8805  18.3432
 FC9  O2   O  OS    0  -0.663  -4.4743   2.3586  19.0360
 FC9  N3   N  NC2   0  -0.887  -5.5378   0.8431  17.3857
 FC9  N1   N  NR5   0  -0.391  -3.4401   5.4893  13.4023
 FC9  N2   N  N     0  -0.092  -4.2522   5.9249  12.4421
 FC9  N4   N  N     0  -0.290  -3.5432   6.5709  11.5936
 FC9  C4   C  CR5   0   0.168  -2.2469   6.5697  11.9885
 FC9  C5   C  CR15  0  -0.067  -2.1686   5.8703  13.1605
 FC9  C1   C  CH2   0  -0.395  -1.1730   7.2674  11.2232
 FC9  N5   N  NH1   0  -0.601  -1.0661   8.6724  11.5541
 FC9  C6   C  C     0   0.402  -0.4104   9.1527  12.6147
 FC9  S7   S  S1    0  -0.377   0.4670   8.1718  13.6537
 FC9  N8   N  NH1   0  -0.738  -0.5272  10.4964  12.7734
 FC9  C13  C  CR6   0   0.384   0.0437  11.2798  13.7835
 FC9  C14  C  CR16  0  -0.288  -0.7493  12.2243  14.4224
 FC9  C15  C  CR16  0  -0.266  -0.2091  13.0417  15.4012
 FC9  C16  C  CR6   0  -0.022   1.1240  12.9288  15.7710
 FC9  C17  C  CR6   0  -0.096   1.9292  11.9907  15.1130
 FC9  C18  C  CR16  0  -0.269   1.3897  11.1839  14.1177
 FC9  C3   C  CR6   0   0.276   1.5940  13.7910  16.8801
 FC9  C19  C  CR66  0  -0.058   1.8857  15.1137  16.6761
 FC9  C20  C  CR66  0   0.424   2.2559  15.9389  17.7922
 FC9  O21  O  O     0  -0.473   2.2919  15.4020  19.0291
 FC9  C22  C  CR66  0   0.380   1.9963  14.1111  19.2550
 FC9  C23  C  CR66  0   0.003   1.6355  13.2589  18.2047
 FC9  C24  C  CR16  0  -0.324   1.3366  11.9242  18.5279
 FC9  C25  C  CR16  0  -0.330   1.4016  11.4698  19.8192
 FC9  C26  C  CR6   0   0.383   1.7698  12.3502  20.8510
 FC9  C27  C  CR16  0  -0.480   2.0653  13.6772  20.5685
 FC9  O3   O  OH1   0  -0.609   1.8148  11.8532  22.0879
 FC9  C21  C  CR16  0  -0.542   2.5758  17.2511  17.6623
 FC9  C28  C  CR6   0   0.378   2.5650  17.8925  16.3696
 FC9  C29  C  CR16  0  -0.389   2.2000  17.0432  15.2351
 FC9  C30  C  CR16  0  -0.285   1.8818  15.7436  15.3868
 FC9  O4   O  O     0  -0.497   2.8478  19.0842  16.2166
 FC9  C2   C  C     0   0.513   3.3705  11.8955  15.4608
 FC9  O5   O  O     0  -0.424   3.9118  12.6220  16.2573
 FC9  O6   O  OH1   0  -0.587   3.9993  10.9321  14.8067
 FC9  H1   H  HCR6  0   0.296  -5.9068   5.6072  14.3730
 FC9  H2   H  HCR6  0   0.301  -2.0804   3.7021  14.8229
 FC9  H3   H  HCR6  0   0.297  -2.9313   2.4319  16.7266
 FC9  H4   H  HCR6  0   0.294  -6.7742   4.3044  16.2607
 FC9  H5   H  HNC2  0   0.422  -5.4966   0.1397  18.1170
 FC9  H6   H  HNC2  0   0.418  -6.3322   0.6790  16.7758
 FC9  H7   H  HCR5  0   0.320  -1.3425   5.6538  13.8141
 FC9  H8   H  HCH2  0   0.294  -1.3874   7.2084  10.1569
 FC9  H9   H  HCH2  0   0.277  -0.2126   6.7859  11.3966
 FC9  H10  H  HNH1  0   0.412  -1.5967   9.3088  10.9779
 FC9  H11  H  HNH1  0   0.416  -1.2307  10.9635  12.2174
 FC9  H12  H  HCR6  0   0.288  -1.7962  12.3193  14.1636
 FC9  H13  H  HCR6  0   0.275  -0.8445  13.7623  15.8991
 FC9  H14  H  HCR6  0   0.285   2.0169  10.4846  13.5884
 FC9  H15  H  HCR6  0   0.272   1.0460  11.2378  17.7436
 FC9  H16  H  HCR6  0   0.282   1.1696  10.4395  20.0534
 FC9  H17  H  HCR6  0   0.300   2.3469  14.3706  21.3526
 FC9  H19  H  HCR6  0   0.267   2.8448  17.8333  18.5353
 FC9  H20  H  HCR6  0   0.263   2.1962  17.4943  14.2505
 FC9  H21  H  HCR6  0   0.269   1.6220  15.1472  14.5220
 FC9  H23  H  HOH1  0   0.493   4.9353  10.9179  15.0572
 FC9  H18  H  HOH1  0   0.486   2.0743  12.5285  22.7261

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
 FC9  C1   N5   single    1.447  0.020  1.447
 FC9  C1   C4   single    1.492  0.020  1.492
 FC9  N5   C6   single    1.336  0.020  1.336
 FC9  N4   C4   aromatic  1.355  0.020  1.355
 FC9  N4   N2   aromatic  1.281  0.020  1.281
 FC9  C4   C5   aromatic  1.367  0.020  1.367
 FC9  N2   N1   aromatic  1.331  0.020  1.331
 FC9  C6   N8   single    1.358  0.020  1.358
 FC9  C6   S7   double    1.677  0.020  1.677
 FC9  N8   C13  single    1.400  0.020  1.400
 FC9  C5   N1   aromatic  1.349  0.020  1.349
 FC9  N1   C10  single    1.408  0.020  1.408
 FC9  C13  C18  aromatic  1.390  0.020  1.390
 FC9  C13  C14  aromatic  1.389  0.020  1.389
 FC9  C10  C9   aromatic  1.388  0.020  1.388
 FC9  C10  C11  aromatic  1.391  0.020  1.391
 FC9  C29  C30  double    1.347  0.020  1.347
 FC9  C29  C28  single    1.463  0.020  1.463
 FC9  C18  C17  aromatic  1.390  0.020  1.390
 FC9  C14  C15  aromatic  1.385  0.020  1.385
 FC9  C9   C8   aromatic  1.385  0.020  1.385
 FC9  C11  C12  aromatic  1.381  0.020  1.381
 FC9  O4   C28  double    1.234  0.020  1.234
 FC9  C30  C19  single    1.435  0.020  1.435
 FC9  C28  C21  single    1.443  0.020  1.443
 FC9  C8   C7   aromatic  1.385  0.020  1.385
 FC9  C17  C2   single    1.486  0.020  1.486
 FC9  C17  C16  aromatic  1.401  0.020  1.401
 FC9  C12  C7   aromatic  1.389  0.020  1.389
 FC9  C15  C16  aromatic  1.388  0.020  1.388
 FC9  O5   C2   double    1.206  0.020  1.206
 FC9  C2   O6   single    1.323  0.020  1.323
 FC9  C7   S    single    1.771  0.020  1.771
 FC9  C16  C3   single    1.481  0.020  1.481
 FC9  N3   S    single    1.649  0.020  1.649
 FC9  C19  C3   double    1.370  0.020  1.370
 FC9  C19  C20  single    1.437  0.020  1.437
 FC9  O1   S    double    1.456  0.020  1.456
 FC9  C21  C20  double    1.357  0.020  1.357
 FC9  S    O2   double    1.455  0.020  1.455
 FC9  C3   C23  single    1.428  0.020  1.428
 FC9  C20  O21  single    1.349  0.020  1.349
 FC9  C23  C24  aromatic  1.405  0.020  1.405
 FC9  C23  C22  aromatic  1.400  0.020  1.400
 FC9  O21  C22  single    1.343  0.020  1.343
 FC9  C24  C25  aromatic  1.370  0.020  1.370
 FC9  C22  C27  aromatic  1.385  0.020  1.385
 FC9  C25  C26  aromatic  1.405  0.020  1.405
 FC9  C27  C26  aromatic  1.389  0.020  1.389
 FC9  C26  O3   single    1.334  0.020  1.334
 FC9  C9   H1   single    0.930  0.020  1.080
 FC9  C11  H2   single    0.930  0.020  1.080
 FC9  C12  H3   single    0.930  0.020  1.080
 FC9  C8   H4   single    0.930  0.020  1.080
 FC9  N3   H5   single    0.890  0.020  1.040
 FC9  N3   H6   single    0.890  0.020  1.040
 FC9  C5   H7   single    0.930  0.020  1.080
 FC9  C1   H8   single    0.970  0.020  1.090
 FC9  C1   H9   single    0.970  0.020  1.090
 FC9  N5   H10  single    0.860  0.020  1.020
 FC9  N8   H11  single    0.860  0.020  1.020
 FC9  C14  H12  single    0.930  0.020  1.080
 FC9  C15  H13  single    0.930  0.020  1.080
 FC9  C18  H14  single    0.930  0.020  1.080
 FC9  C24  H15  single    0.930  0.020  1.080
 FC9  C25  H16  single    0.930  0.020  1.080
 FC9  C27  H17  single    0.930  0.020  1.080
 FC9  C21  H19  single    0.930  0.020  1.080
 FC9  C29  H20  single    0.930  0.020  1.080
 FC9  C30  H21  single    0.930  0.020  1.080
 FC9  O6   H23  single    0.850  0.020  0.980
 FC9  O3   H18  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
 FC9  H1   C9   C8   119.82  3.000
 FC9  H1   C9   C10  120.74  3.000
 FC9  C8   C9   C10  119.44  3.000
 FC9  N1   C10  C11  119.40  3.000
 FC9  C11  C10  C9   120.93  3.000
 FC9  N1   C10  C9   119.67  3.000
 FC9  H2   C11  C12  119.38  3.000
 FC9  H2   C11  C10  121.06  3.000
 FC9  C12  C11  C10  119.55  3.000
 FC9  H3   C12  C7   121.22  3.000
 FC9  H3   C12  C11  119.33  3.000
 FC9  C7   C12  C11  119.45  3.000
 FC9  H4   C8   C7   121.15  3.000
 FC9  H4   C8   C9   119.34  3.000
 FC9  C7   C8   C9   119.51  3.000
 FC9  S    C7   C8   120.17  3.000
 FC9  S    C7   C12  118.70  3.000
 FC9  C8   C7   C12  121.12  3.000
 FC9  N3   S    O2   105.92  3.000
 FC9  O2   S    O1   118.52  3.000
 FC9  N3   S    O1   113.02  3.000
 FC9  O2   S    C7   109.06  3.000
 FC9  O1   S    C7   107.77  3.000
 FC9  N3   S    C7   101.12  3.000
 FC9  H6   N3   H5   110.64  3.000
 FC9  H6   N3   S    113.15  3.000
 FC9  H5   N3   S    111.77  3.000
 FC9  C5   N1   N2   110.69  3.000
 FC9  C5   N1   C10  128.58  3.000
 FC9  N2   N1   C10  120.73  3.000
 FC9  N4   N2   N1   107.77  3.000
 FC9  C4   N4   N2   109.64  3.000
 FC9  C1   C4   C5   129.63  3.000
 FC9  C5   C4   N4   107.77  3.000
 FC9  C1   C4   N4   122.59  3.000
 FC9  H7   C5   C4   131.92  3.000
 FC9  H7   C5   N1   123.92  3.000
 FC9  C4   C5   N1   104.13  3.000
 FC9  H9   C1   H8   107.80  3.000
 FC9  H9   C1   N5   109.14  3.000
 FC9  H8   C1   N5   106.91  3.000
 FC9  H9   C1   C4   110.28  3.000
 FC9  H8   C1   C4   109.58  3.000
 FC9  N5   C1   C4   112.94  3.000
 FC9  H10  N5   C6   118.98  3.000
 FC9  H10  N5   C1   116.28  3.000
 FC9  C6   N5   C1   124.52  3.000
 FC9  N8   C6   S7   123.46  3.000
 FC9  S7   C6   N5   122.57  3.000
 FC9  N8   C6   N5   113.97  3.000
 FC9  H11  N8   C13  114.96  3.000
 FC9  H11  N8   C6   116.91  3.000
 FC9  C13  N8   C6   127.08  3.000
 FC9  C18  C13  C14  119.28  3.000
 FC9  C14  C13  N8   118.66  3.000
 FC9  C18  C13  N8   121.98  3.000
 FC9  H12  C14  C15  119.63  3.000
 FC9  H12  C14  C13  120.12  3.000
 FC9  C15  C14  C13  120.25  3.000
 FC9  H13  C15  C16  119.70  3.000
 FC9  H13  C15  C14  119.29  3.000
 FC9  C16  C15  C14  120.99  3.000
 FC9  C3   C16  C17  124.00  3.000
 FC9  C3   C16  C15  117.19  3.000
 FC9  C17  C16  C15  118.78  3.000
 FC9  C2   C17  C18  120.46  3.000
 FC9  C2   C17  C16  119.39  3.000
 FC9  C18  C17  C16  120.13  3.000
 FC9  H14  C18  C17  120.13  3.000
 FC9  H14  C18  C13  119.34  3.000
 FC9  C17  C18  C13  120.52  3.000
 FC9  C23  C3   C19  119.45  3.000
 FC9  C23  C3   C16  119.13  3.000
 FC9  C19  C3   C16  121.21  3.000
 FC9  C30  C19  C20  116.52  3.000
 FC9  C20  C19  C3   119.60  3.000
 FC9  C30  C19  C3   123.86  3.000
 FC9  C21  C20  O21  117.80  3.000
 FC9  O21  C20  C19  119.38  3.000
 FC9  C21  C20  C19  122.82  3.000
 FC9  C22  O21  C20  122.06  3.000
 FC9  C27  C22  C23  122.25  3.000
 FC9  C27  C22  O21  116.71  3.000
 FC9  C23  C22  O21  121.03  3.000
 FC9  C24  C23  C22  117.42  3.000
 FC9  C22  C23  C3   118.46  3.000
 FC9  C24  C23  C3   124.12  3.000
 FC9  H15  C24  C25  119.04  3.000
 FC9  H15  C24  C23  119.52  3.000
 FC9  C25  C24  C23  121.43  3.000
 FC9  H16  C25  C26  119.60  3.000
 FC9  H16  C25  C24  120.63  3.000
 FC9  C26  C25  C24  119.76  3.000
 FC9  O3   C26  C27  122.52  3.000
 FC9  O3   C26  C25  117.14  3.000
 FC9  C27  C26  C25  120.34  3.000
 FC9  H17  C27  C26  121.29  3.000
 FC9  H17  C27  C22  119.91  3.000
 FC9  C26  C27  C22  118.80  3.000
 FC9  H18  O3   C26  111.20  3.000
 FC9  H19  C21  C28  119.00  3.000
 FC9  H19  C21  C20  120.08  3.000
 FC9  C28  C21  C20  120.92  3.000
 FC9  O4   C28  C29  121.42  3.000
 FC9  O4   C28  C21  122.58  3.000
 FC9  C29  C28  C21  116.00  3.000
 FC9  H20  C29  C30  120.24  3.000
 FC9  H20  C29  C28  117.64  3.000
 FC9  C30  C29  C28  122.12  3.000
 FC9  H21  C30  C29  119.91  3.000
 FC9  H21  C30  C19  118.47  3.000
 FC9  C29  C30  C19  121.61  3.000
 FC9  O6   C2   O5   123.47  3.000
 FC9  O6   C2   C17  113.07  3.000
 FC9  O5   C2   C17  123.45  3.000
 FC9  H23  O6   C2   109.99  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
 FC9  CONST_03  C12  C11  C10  C9     0.00   0.0  0
 FC9  CONST_04  C12  C7   C8   C9     0.00   0.0  0
 FC9  CONST_05  N4   N2   N1   C10  180.00   0.0  0
 FC9  CONST_06  C4   C5   N1   C10  180.00   0.0  0
 FC9  CONST_07  C7   C8   C9   C10    0.00   0.0  0
 FC9  CONST_08  C7   C12  C11  C10    0.00   0.0  0
 FC9  CONST_11  C8   C9   C10  C11    0.00   0.0  0
 FC9  CONST_12  C8   C7   C12  C11    0.00   0.0  0
 FC9  CONST_13  N1   C10  C11  C12  180.00   0.0  0
 FC9  CONST_14  N1   C10  C9   C8   180.00   0.0  0
 FC9  CONST_15  C4   N4   N2   N1     0.00   0.0  0
 FC9  CONST_16  N4   C4   C5   N1     0.00   0.0  0
 FC9  CONST_17  C5   C4   N4   N2     0.00   0.0  0
 FC9  CONST_18  C4   C5   N1   N2     0.00   0.0  0
 FC9  CONST_19  C5   N1   N2   N4     0.00   0.0  0
 FC9  CONST_20  C16  C17  C18  C13    0.00   0.0  0
 FC9  CONST_21  C16  C15  C14  C13    0.00   0.0  0
 FC9  CONST_22  C17  C18  C13  C14    0.00   0.0  0
 FC9  CONST_23  C17  C16  C15  C14    0.00   0.0  0
 FC9  CONST_24  C18  C13  C14  C15    0.00   0.0  0
 FC9  CONST_25  C18  C17  C16  C15    0.00   0.0  0
 FC9  CONST_26  C25  C24  C23  C22    0.00   0.0  0
 FC9  CONST_27  C25  C26  C27  C22    0.00   0.0  0
 FC9  CONST_28  C26  C25  C24  C23    0.00   0.0  0
 FC9  CONST_29  C26  C27  C22  C23    0.00   0.0  0
 FC9  CONST_30  C27  C22  C23  C24    0.00   0.0  0
 FC9  CONST_31  C27  C26  C25  C24    0.00   0.0  0
 FC9  CONST_32  C3   C16  C15  C14  180.00   0.0  0
 FC9  CONST_33  C3   C16  C17  C18  180.00   0.0  0
 FC9  CONST_34  S    C7   C8   C9   180.00   0.0  0
 FC9  CONST_35  S    C7   C12  C11  180.00   0.0  0
 FC9  CONST_36  C1   C4   C5   N1   180.00   0.0  0
 FC9  CONST_37  C1   C4   N4   N2   180.00   0.0  0
 FC9  CONST_38  C17  C18  C13  N8   180.00   0.0  0
 FC9  CONST_39  C15  C14  C13  N8   180.00   0.0  0
 FC9  CONST_40  C2   C17  C18  C13  180.00   0.0  0
 FC9  CONST_41  C2   C17  C16  C15  180.00   0.0  0
 FC9  CONST_42  C2   C17  C16  C3     0.00   0.0  0
 FC9  CONST_43  O3   C26  C27  C22  180.00   0.0  0
 FC9  CONST_44  O3   C26  C25  C24  180.00   0.0  0
 FC9  CONST_45  H2   C11  C10  C9   180.00   0.0  0
 FC9  CONST_46  H7   C5   N1   C10    0.00   0.0  0
 FC9  CONST_47  H4   C8   C9   C10  180.00   0.0  0
 FC9  CONST_48  H3   C12  C11  C10  180.00   0.0  0
 FC9  CONST_49  H1   C9   C10  C11  180.00   0.0  0
 FC9  CONST_50  H13  C15  C14  C13  180.00   0.0  0
 FC9  CONST_51  H14  C18  C13  C14  180.00   0.0  0
 FC9  CONST_52  H12  C14  C15  C16  180.00   0.0  0
 FC9  CONST_53  H15  C24  C23  C3     0.00   0.0  0
 FC9  CONST_54  H17  C27  C22  O21    0.00   0.0  0
 FC9  CONST_55  H16  C25  C24  C23  180.00   0.0  0
 FC9  CONST_59  C13  N8   C6   N5   180.00   0.0  0
 FC9  CONST_60  C13  N8   C6   S7     0.00   0.0  0
 FC9  CONST_61  H23  O6   C2   C17  180.00   0.0  0
 FC9  CONST_62  N8   C6   N5   C1   180.00   0.0  0
 FC9  CONST_63  S7   C6   N5   C1     0.00   0.0  0
 FC9  CONST_64  H10  N5   C6   S7   180.00   0.0  0
 FC9  Var_01    C30  C19  C3   C16   -5.74   0.0  0
 FC9  Var_02    C28  C21  C20  C19   -0.27   0.0  0
 FC9  Var_03    C23  C3   C19  C20    1.30   0.0  0
 FC9  Var_04    C19  C3   C16  C15  -78.59  30.0  2
 FC9  Var_05    N3   S    C7   C12  -70.56  30.0  2
 FC9  Var_06    N5   C1   C4   N4    84.56  30.0  2
 FC9  Var_07    O5   C2   C17  C16   -2.74  30.0  2
 FC9  Var_08    C6   N5   C1   C4    81.92  30.0  3
 FC9  Var_09    H5   N3   S    C7   157.31  30.0  3

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
 FC9  plan-1  C10  0.020
 FC9  plan-1  N1   0.020
 FC9  plan-1  N2   0.020
 FC9  plan-1  N4   0.020
 FC9  plan-1  C4   0.020
 FC9  plan-1  C5   0.020
 FC9  plan-1  C1   0.020
 FC9  plan-1  H7   0.020
 FC9  plan-2  C16  0.020
 FC9  plan-2  C3   0.020
 FC9  plan-2  C19  0.020
 FC9  plan-2  C20  0.020
 FC9  plan-2  O21  0.020
 FC9  plan-2  C22  0.020
 FC9  plan-2  C23  0.020
 FC9  plan-2  C24  0.020
 FC9  plan-2  C25  0.020
 FC9  plan-2  C26  0.020
 FC9  plan-2  C27  0.020
 FC9  plan-2  O3   0.020
 FC9  plan-2  C21  0.020
 FC9  plan-2  C28  0.020
 FC9  plan-2  C29  0.020
 FC9  plan-2  C30  0.020
 FC9  plan-2  O4   0.020
 FC9  plan-2  H15  0.020
 FC9  plan-2  H16  0.020
 FC9  plan-2  H17  0.020
 FC9  plan-2  H19  0.020
 FC9  plan-2  H20  0.020
 FC9  plan-2  H21  0.020
 FC9  plan-3  C9   0.020
 FC9  plan-3  C10  0.020
 FC9  plan-3  C11  0.020
 FC9  plan-3  C12  0.020
 FC9  plan-3  C8   0.020
 FC9  plan-3  C7   0.020
 FC9  plan-3  S    0.020
 FC9  plan-3  N1   0.020
 FC9  plan-3  H1   0.020
 FC9  plan-3  H2   0.020
 FC9  plan-3  H3   0.020
 FC9  plan-3  H4   0.020
 FC9  plan-4  N8   0.020
 FC9  plan-4  C13  0.020
 FC9  plan-4  C14  0.020
 FC9  plan-4  C15  0.020
 FC9  plan-4  C16  0.020
 FC9  plan-4  C17  0.020
 FC9  plan-4  C18  0.020
 FC9  plan-4  C3   0.020
 FC9  plan-4  C2   0.020
 FC9  plan-4  H12  0.020
 FC9  plan-4  H13  0.020
 FC9  plan-4  H14  0.020
 FC9  plan-5  C1   0.020
 FC9  plan-5  N5   0.020
 FC9  plan-5  C6   0.020
 FC9  plan-5  S7   0.020
 FC9  plan-5  N8   0.020
 FC9  plan-5  C13  0.020
 FC9  plan-5  H10  0.020
 FC9  plan-5  H11  0.020
 FC9  plan-6  C17  0.020
 FC9  plan-6  C2   0.020
 FC9  plan-6  O5   0.020
 FC9  plan-6  O6   0.020
 FC9  plan-6  H23  0.020

