# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:22:19 2020
#   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  66  45  .  2021-08-09  2021-08-09  
;
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  C1     0  -0.278   -8.4021   0.0498  -1.2565
 FC9  C10  C  C      0   0.407   -7.6410   0.0135  -0.0944
 FC9  C11  C  C1     0  -0.296   -8.2168  -0.3127   1.1261
 FC9  C12  C  C1     0  -0.223   -9.5700  -0.5954   1.1893
 FC9  C8   C  C1     0  -0.222   -9.7519  -0.2458  -1.1938
 FC9  C7   C  C      0  -0.213  -10.3293  -0.5595   0.0290
 FC9  S    S  S      0   1.370  -12.0703  -0.8971   0.1120
 FC9  O1   O  OS     0  -0.653  -12.4919  -1.3632  -1.1974
 FC9  O2   O  OS     0  -0.653  -12.3066  -1.7086   1.2930
 FC9  N3   N  NC2    0  -0.878  -12.8357   0.5311   0.3669
 FC9  N1   N  NR5    0  -0.388   -6.2647   0.3098  -0.1565
 FC9  N2   N  N      0  -0.082   -5.5839   0.1213  -1.2801
 FC9  N4   N  N      0  -0.309   -4.3695   0.4697  -1.0642
 FC9  C4   C  CR5    0   0.135   -4.2368   0.8854   0.2162
 FC9  C5   C  CR15   0  -0.095   -5.4583   0.7826   0.8186
 FC9  C1   C  CH2    0  -0.283   -2.9481   1.3855   0.7729
 FC9  N5   N  NH1    0  -0.628   -1.8484   0.6431   0.2011
 FC9  C6   C  C      0   0.406   -0.5712   0.8223   0.5541
 FC9  S7   S  S1     0  -0.401   -0.1356   1.8766   1.7824
 FC9  N8   N  NH1    0  -0.738    0.3090   0.0935  -0.1747
 FC9  C13  C  CR6    0   0.380    1.7083   0.0641  -0.0687
 FC9  C14  C  CR16   0  -0.257    2.3673  -0.0631   1.1509
 FC9  C15  C  CR16   0  -0.281    3.7495  -0.1345   1.1721
 FC9  C16  C  CR6    0  -0.057    4.4922  -0.1022  -0.0058
 FC9  C17  C  CR6    0  -0.105    3.8340  -0.0021  -1.2303
 FC9  C18  C  CR16   0  -0.368    2.4485   0.0849  -1.2439
 FC9  C3   C  CR6    0   0.312    5.9678  -0.1590   0.1084
 FC9  C19  C  CR66   0  -0.075    6.6158  -1.3431   0.3697
 FC9  C20  C  CR66   0   0.419    8.0310  -1.3490   0.5890
 FC9  O21  O  O      0  -0.475    8.7132  -0.1844   0.5642
 FC9  C22  C  CR66   0   0.375    8.0959   0.9930   0.3645
 FC9  C23  C  CR66   0   0.008    6.7176   1.0580   0.1411
 FC9  C24  C  CR16   0  -0.319    6.1531   2.3289  -0.0504
 FC9  C25  C  CR16   0  -0.334    6.9198   3.4654  -0.0238
 FC9  C26  C  CR6    0   0.379    8.3040   3.3663   0.1959
 FC9  C27  C  CR16   0  -0.483    8.8945   2.1261   0.3921
 FC9  O3   O  OH1    0  -0.613    9.0040   4.5041   0.2085
 FC9  C21  C  CR16   0  -0.548    8.7371  -2.4871   0.8236
 FC9  C28  C  CR6    0   0.372    8.0848  -3.7718   0.8593
 FC9  C29  C  CR16   0  -0.398    6.6428  -3.7596   0.6249
 FC9  C30  C  CR16   0  -0.284    5.9630  -2.6176   0.3946
 FC9  O4   O  O      0  -0.512    8.6978  -4.8256   1.0706
 FC9  C2   C  C      0   0.409    4.6148   0.0089  -2.5351
 FC9  O5   O  O      0  -0.563    5.8499  -0.1032  -2.4179
 FC9  O6   O  OC    -1  -0.577    3.9622   0.1258  -3.5862
 FC9  H1   H  H      0   0.297   -7.9515   0.3077  -2.2038
 FC9  H2   H  H      0   0.301   -7.6214  -0.3672   2.0272
 FC9  H3   H  H      0   0.296  -10.0109  -0.8562   2.1412
 FC9  H4   H  H      0   0.295  -10.3405  -0.2232  -2.1006
 FC9  H5   H  HNC2   0   0.420  -12.7440   1.1914  -0.3967
 FC9  H6   H  HNC2   0   0.420  -12.6219   0.9610   1.2597
 FC9  H7   H  HCR5   0   0.327   -5.7968   1.0214   1.8118
 FC9  H8   H  HCH2   0   0.270   -2.8343   2.4533   0.5626
 FC9  H9   H  HCH2   0   0.270   -2.9508   1.2814   1.8583
 FC9  H10  H  HNH1   0   0.410   -2.0609   0.0553  -0.5930
 FC9  H11  H  HNH1   0   0.412   -0.0544  -0.3489  -1.0079
 FC9  H12  H  HCR6   0   0.270    1.8117  -0.1157   2.0747
 FC9  H13  H  HCR6   0   0.258    4.2563  -0.2311   2.1245
 FC9  H14  H  HCR6   0   0.264    1.9411   0.1717  -2.1969
 FC9  H15  H  HCR6   0   0.270    5.0881   2.4138  -0.2201
 FC9  H16  H  HCR6   0   0.277    6.4704   4.4380  -0.1746
 FC9  H17  H  HCR6   0   0.296    9.9603   2.0321   0.5639
 FC9  H19  H  HCR6   0   0.261    9.8072  -2.4366   0.9844
 FC9  H20  H  HCR6   0   0.256    6.1229  -4.7098   0.6357
 FC9  H21  H  HCR6   0   0.265    4.8952  -2.6519   0.2206
 FC9  H18  H  HOH1   0   0.484    9.9420   4.3323   0.3550

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    1.445  0.020  1.445
 FC9  C1   C4   single    1.490  0.020  1.490
 FC9  N5   C6   single    1.337  0.020  1.337
 FC9  N4   C4   aromatic  1.353  0.020  1.353
 FC9  N4   N2   aromatic  1.282  0.020  1.282
 FC9  C4   C5   aromatic  1.366  0.020  1.366
 FC9  N2   N1   aromatic  1.327  0.020  1.327
 FC9  C6   N8   single    1.355  0.020  1.355
 FC9  C6   S7   double    1.676  0.020  1.676
 FC9  N8   C13  single    1.404  0.020  1.404
 FC9  C5   N1   aromatic  1.351  0.020  1.351
 FC9  N1   C10  single    1.409  0.020  1.409
 FC9  C13  C18  aromatic  1.389  0.020  1.389
 FC9  C13  C14  aromatic  1.392  0.020  1.392
 FC9  C10  C9   aromatic  1.390  0.020  1.390
 FC9  C10  C11  aromatic  1.388  0.020  1.388
 FC9  C29  C30  double    1.349  0.020  1.349
 FC9  C29  C28  single    1.461  0.020  1.461
 FC9  C18  C17  aromatic  1.388  0.020  1.388
 FC9  C14  C15  aromatic  1.384  0.020  1.384
 FC9  C9   C8   aromatic  1.383  0.020  1.383
 FC9  C11  C12  aromatic  1.384  0.020  1.384
 FC9  O4   C28  double    1.237  0.020  1.237
 FC9  C30  C19  single    1.432  0.020  1.432
 FC9  C28  C21  single    1.441  0.020  1.441
 FC9  C8   C7   aromatic  1.388  0.020  1.388
 FC9  C17  C2   single    1.521  0.020  1.521
 FC9  C17  C16  aromatic  1.394  0.020  1.394
 FC9  C12  C7   aromatic  1.387  0.020  1.387
 FC9  C15  C16  aromatic  1.393  0.020  1.393
 FC9  O5   C2   deloc     1.246  0.020  1.246
 FC9  C2   O6   deloc     1.243  0.020  1.243
 FC9  C7   S    single    1.775  0.020  1.775
 FC9  C16  C3   single    1.481  0.020  1.481
 FC9  N3   S    single    1.640  0.020  1.640
 FC9  C19  C3   double    1.375  0.020  1.375
 FC9  C19  C20  single    1.432  0.020  1.432
 FC9  O1   S    double    1.452  0.020  1.452
 FC9  C21  C20  double    1.360  0.020  1.360
 FC9  S    O2   double    1.452  0.020  1.452
 FC9  C3   C23  single    1.430  0.020  1.430
 FC9  C20  O21  single    1.350  0.020  1.350
 FC9  C23  C24  aromatic  1.404  0.020  1.404
 FC9  C23  C22  aromatic  1.398  0.020  1.398
 FC9  O21  C22  single    1.344  0.020  1.344
 FC9  C24  C25  aromatic  1.371  0.020  1.371
 FC9  C22  C27  aromatic  1.387  0.020  1.387
 FC9  C25  C26  aromatic  1.405  0.020  1.405
 FC9  C27  C26  aromatic  1.388  0.020  1.388
 FC9  C26  O3   single    1.336  0.020  1.336
 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  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   119.86  3.000
 FC9  H1   C9   C10  120.74  3.000
 FC9  C8   C9   C10  119.41  3.000
 FC9  N1   C10  C11  119.55  3.000
 FC9  C11  C10  C9   120.94  3.000
 FC9  N1   C10  C9   119.51  3.000
 FC9  H2   C11  C12  119.34  3.000
 FC9  H2   C11  C10  121.07  3.000
 FC9  C12  C11  C10  119.58  3.000
 FC9  H3   C12  C7   121.30  3.000
 FC9  H3   C12  C11  119.23  3.000
 FC9  C7   C12  C11  119.46  3.000
 FC9  H4   C8   C7   121.13  3.000
 FC9  H4   C8   C9   119.26  3.000
 FC9  C7   C8   C9   119.61  3.000
 FC9  S    C7   C8   119.47  3.000
 FC9  S    C7   C12  119.52  3.000
 FC9  C8   C7   C12  120.99  3.000
 FC9  N3   S    O2   106.51  3.000
 FC9  O2   S    O1   120.44  3.000
 FC9  N3   S    O1   106.51  3.000
 FC9  O2   S    C7   107.68  3.000
 FC9  O1   S    C7   107.67  3.000
 FC9  N3   S    C7   107.41  3.000
 FC9  H6   N3   H5   111.61  3.000
 FC9  H6   N3   S    114.06  3.000
 FC9  H5   N3   S    114.07  3.000
 FC9  C5   N1   N2   110.77  3.000
 FC9  C5   N1   C10  128.67  3.000
 FC9  N2   N1   C10  120.56  3.000
 FC9  N4   N2   N1   107.75  3.000
 FC9  C4   N4   N2   109.63  3.000
 FC9  C1   C4   C5   129.34  3.000
 FC9  C5   C4   N4   107.86  3.000
 FC9  C1   C4   N4   122.79  3.000
 FC9  H7   C5   C4   132.19  3.000
 FC9  H7   C5   N1   123.79  3.000
 FC9  C4   C5   N1   104.00  3.000
 FC9  H9   C1   H8   106.54  3.000
 FC9  H9   C1   N5   110.29  3.000
 FC9  H8   C1   N5   110.26  3.000
 FC9  H9   C1   C4   109.74  3.000
 FC9  H8   C1   C4   110.22  3.000
 FC9  N5   C1   C4   109.75  3.000
 FC9  H10  N5   C6   119.10  3.000
 FC9  H10  N5   C1   116.73  3.000
 FC9  C6   N5   C1   123.62  3.000
 FC9  N8   C6   S7   124.30  3.000
 FC9  S7   C6   N5   121.73  3.000
 FC9  N8   C6   N5   113.97  3.000
 FC9  H11  N8   C13  114.30  3.000
 FC9  H11  N8   C6   116.43  3.000
 FC9  C13  N8   C6   128.17  3.000
 FC9  C18  C13  C14  119.36  3.000
 FC9  C14  C13  N8   122.68  3.000
 FC9  C18  C13  N8   117.84  3.000
 FC9  H12  C14  C15  119.89  3.000
 FC9  H12  C14  C13  120.71  3.000
 FC9  C15  C14  C13  119.40  3.000
 FC9  H13  C15  C16  119.75  3.000
 FC9  H13  C15  C14  119.03  3.000
 FC9  C16  C15  C14  121.22  3.000
 FC9  C3   C16  C17  122.75  3.000
 FC9  C3   C16  C15  117.72  3.000
 FC9  C17  C16  C15  119.53  3.000
 FC9  C2   C17  C18  120.23  3.000
 FC9  C2   C17  C16  120.79  3.000
 FC9  C18  C17  C16  118.97  3.000
 FC9  H14  C18  C17  118.76  3.000
 FC9  H14  C18  C13  119.73  3.000
 FC9  C17  C18  C13  121.51  3.000
 FC9  C23  C3   C19  118.79  3.000
 FC9  C23  C3   C16  119.44  3.000
 FC9  C19  C3   C16  121.15  3.000
 FC9  C30  C19  C20  116.37  3.000
 FC9  C20  C19  C3   119.89  3.000
 FC9  C30  C19  C3   123.71  3.000
 FC9  C21  C20  O21  117.57  3.000
 FC9  O21  C20  C19  119.54  3.000
 FC9  C21  C20  C19  122.89  3.000
 FC9  C22  O21  C20  121.76  3.000
 FC9  C27  C22  C23  122.22  3.000
 FC9  C27  C22  O21  116.64  3.000
 FC9  C23  C22  O21  121.15  3.000
 FC9  C24  C23  C22  117.41  3.000
 FC9  C22  C23  C3   118.76  3.000
 FC9  C24  C23  C3   123.82  3.000
 FC9  H15  C24  C25  119.24  3.000
 FC9  H15  C24  C23  119.23  3.000
 FC9  C25  C24  C23  121.53  3.000
 FC9  H16  C25  C26  119.63  3.000
 FC9  H16  C25  C24  120.67  3.000
 FC9  C26  C25  C24  119.70  3.000
 FC9  O3   C26  C27  122.47  3.000
 FC9  O3   C26  C25  117.23  3.000
 FC9  C27  C26  C25  120.30  3.000
 FC9  H17  C27  C26  121.24  3.000
 FC9  H17  C27  C22  119.92  3.000
 FC9  C26  C27  C22  118.85  3.000
 FC9  H18  O3   C26  111.06  3.000
 FC9  H19  C21  C28  119.01  3.000
 FC9  H19  C21  C20  119.97  3.000
 FC9  C28  C21  C20  121.02  3.000
 FC9  O4   C28  C29  121.57  3.000
 FC9  O4   C28  C21  122.63  3.000
 FC9  C29  C28  C21  115.81  3.000
 FC9  H20  C29  C30  120.16  3.000
 FC9  H20  C29  C28  117.70  3.000
 FC9  C30  C29  C28  122.14  3.000
 FC9  H21  C30  C29  119.86  3.000
 FC9  H21  C30  C19  118.36  3.000
 FC9  C29  C30  C19  121.78  3.000
 FC9  O6   C2   O5   127.50  3.000
 FC9  O6   C2   C17  117.18  3.000
 FC9  O5   C2   C17  115.32  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  N8   C6   N5   C1    180.00   0.0  0
 FC9  CONST_62  S7   C6   N5   C1      0.00   0.0  0
 FC9  CONST_63  H10  N5   C6   S7    180.00   0.0  0
 FC9  Var_01    C19  C3   C16  C15    77.03  30.0  2
 FC9  Var_02    C30  C19  C3   C16     7.64  30.0  1
 FC9  Var_03    C24  C23  C3   C16    -6.01  30.0  1
 FC9  Var_04    C23  C22  O21  C20    -1.54  30.0  1
 FC9  Var_05    C21  C20  O21  C22  -178.74  30.0  1
 FC9  Var_06    N3   S    C7   C12    90.04  30.0  2
 FC9  Var_07    N5   C1   C4   N4    -35.91  30.0  1
 FC9  Var_08    O5   C2   C17  C16     1.36  30.0  2
 FC9  Var_09    C6   N5   C1   C4   -176.76  30.0  3
 FC9  Var_10    H5   N3   S    C7     64.88  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  C9   0.020
 FC9  plan-2  C10  0.020
 FC9  plan-2  C11  0.020
 FC9  plan-2  C12  0.020
 FC9  plan-2  C8   0.020
 FC9  plan-2  C7   0.020
 FC9  plan-2  S    0.020
 FC9  plan-2  N1   0.020
 FC9  plan-2  H1   0.020
 FC9  plan-2  H2   0.020
 FC9  plan-2  H3   0.020
 FC9  plan-2  H4   0.020
 FC9  plan-3  C3   0.020
 FC9  plan-3  O21  0.020
 FC9  plan-3  C22  0.020
 FC9  plan-3  C23  0.020
 FC9  plan-3  C24  0.020
 FC9  plan-3  C25  0.020
 FC9  plan-3  C26  0.020
 FC9  plan-3  C27  0.020
 FC9  plan-3  O3   0.020
 FC9  plan-3  H15  0.020
 FC9  plan-3  H16  0.020
 FC9  plan-3  H17  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  C3   0.020
 FC9  plan-6  C19  0.020
 FC9  plan-6  C20  0.020
 FC9  plan-6  O21  0.020
 FC9  plan-6  C21  0.020
 FC9  plan-6  C28  0.020
 FC9  plan-6  C29  0.020
 FC9  plan-6  C30  0.020
 FC9  plan-6  O4   0.020
 FC9  plan-6  H19  0.020
 FC9  plan-6  H20  0.020
 FC9  plan-6  H21  0.020
 FC9  plan-7  C17  0.020
 FC9  plan-7  C2   0.020
 FC9  plan-7  O5   0.020
 FC9  plan-7  O6   0.020

