# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 04:28:13 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4CCCc24
#
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
 8GI  8GI  "1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea"
  ligand  52  28  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8GI
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
 8GI  C10  C  CH2   0  -0.486  196.4589  204.2300  119.8665
 8GI  C13  C  CR56  0   0.069  194.6133  202.1762  117.2162
 8GI  C15  C  CH2   0  -0.492  192.4183  202.2561  116.2881
 8GI  C17  C  CH2   0  -0.487  194.5381  201.0414  116.2314
 8GI  C20  C  CR15  0  -0.323  191.0425  206.9822  121.4142
 8GI  C21  C  CR5   0   0.066  191.7315  206.4263  122.5305
 8GI  C22  C  CT    0   0.125  192.5798  207.1930  123.5040
 8GI  C26  C  CR15  0  -0.021  191.4731  205.0926  122.4943
 8GI  O01  O  OS    0  -0.624  189.1414  204.4745  119.1308
 8GI  S02  S  S     0   1.355  189.4735  205.8669  119.3513
 8GI  N03  N  NC1   0  -0.810  190.4985  206.3764  118.1389
 8GI  C04  C  C     0   0.687  191.7928  205.8844  117.9014
 8GI  C06  C  CR6   0   0.226  193.2219  203.9393  118.1098
 8GI  C07  C  CR56  0   0.083  194.2787  204.3246  118.9271
 8GI  C08  C  CH2   0  -0.505  194.3450  205.4358  119.9343
 8GI  C09  C  CH2   0  -0.462  195.5460  205.0357  120.8040
 8GI  C11  C  CR56  0   0.065  195.4884  203.6332  118.8833
 8GI  C12  C  CR16  0  -0.400  195.6708  202.5526  118.0323
 8GI  C14  C  CR56  0   0.046  193.4018  202.8620  117.2500
 8GI  C16  C  CH2   0  -0.461  193.3170  201.4079  115.3727
 8GI  O18  O  O     0  -0.450  192.6488  206.6240  117.4709
 8GI  C19  C  CR5   0   0.106  190.4409  205.9340  120.8042
 8GI  C23  C  CH3   0  -0.688  193.4105  206.2507  124.3704
 8GI  O24  O  OH1   0  -0.665  193.4201  207.9979  122.6921
 8GI  C25  C  CH3   0  -0.669  191.6858  208.0690  124.3835
 8GI  O27  O  O     0  -0.381  190.6890  204.7823  121.4470
 8GI  O28  O  OS    0  -0.615  188.4454  206.8805  119.4099
 8GI  H1   H  HCH2  0   0.245  197.0539  203.4798  120.3896
 8GI  H2   H  HCH2  0   0.243  197.1639  204.8889  119.3488
 8GI  H3   H  HCH2  0   0.247  191.8405  203.0011  115.7379
 8GI  H4   H  HCH2  0   0.246  191.6954  201.6287  116.8208
 8GI  H5   H  HCH2  0   0.243  194.3770  200.0959  116.7593
 8GI  H6   H  HCH2  0   0.246  195.4497  200.9231  115.6440
 8GI  H7   H  HCR5  0   0.296  191.0150  208.0142  121.1016
 8GI  H8   H  HCR5  0   0.301  191.7691  204.2704  123.1265
 8GI  H9   H  HNC1  0   0.442  190.3869  207.3587  117.9069
 8GI  H10  H  HNH1  0   0.418  191.1485  203.9772  118.2392
 8GI  H11  H  HCH2  0   0.245  194.5261  206.3913  119.4332
 8GI  H12  H  HCH2  0   0.252  193.4258  205.5522  120.5084
 8GI  H13  H  HCH2  0   0.235  195.2038  204.3963  121.6214
 8GI  H14  H  HCH2  0   0.234  196.0462  205.8947  121.2505
 8GI  H15  H  HCR6  0   0.236  196.6108  202.0127  118.0105
 8GI  H16  H  HCH2  0   0.237  193.6401  202.0132  114.5232
 8GI  H17  H  HCH2  0   0.237  192.8030  200.5344  114.9729
 8GI  H18  H  HCH3  0   0.243  194.0430  206.8267  125.0483
 8GI  H19  H  HCH3  0   0.232  192.7768  205.6091  124.9836
 8GI  H20  H  HCH3  0   0.245  194.0550  205.6161  123.7603
 8GI  H21  H  HOH1  0   0.450  193.9375  208.5688  123.2716
 8GI  H22  H  HCH3  0   0.237  192.2930  208.6644  125.0695
 8GI  H23  H  HCH3  0   0.240  191.0851  208.7511  123.7804
 8GI  H24  H  HCH3  0   0.234  191.0089  207.4592  124.9817
 8GI  N05  N  NH1   0  -0.775  191.9621  204.5747  118.1875

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
 8GI  C16  C17  single    1.537  0.020  1.537
 8GI  C16  C15  single    1.538  0.020  1.538
 8GI  C17  C13  single    1.504  0.020  1.504
 8GI  C15  C14  single    1.503  0.020  1.503
 8GI  C13  C12  aromatic  1.388  0.020  1.388
 8GI  C13  C14  aromatic  1.393  0.020  1.393
 8GI  C12  C11  aromatic  1.387  0.020  1.387
 8GI  C14  C06  aromatic  1.390  0.020  1.390
 8GI  O18  C04  double    1.210  0.020  1.210
 8GI  C11  C07  aromatic  1.394  0.020  1.394
 8GI  C11  C10  single    1.505  0.020  1.505
 8GI  C06  C07  aromatic  1.390  0.020  1.390
 8GI  C06  N05  single    1.413  0.020  1.413
 8GI  C04  N05  single    1.351  0.020  1.351
 8GI  C04  N03  single    1.405  0.020  1.405
 8GI  C07  C08  single    1.501  0.020  1.501
 8GI  C10  C09  single    1.537  0.020  1.537
 8GI  N03  S02  single    1.667  0.020  1.667
 8GI  O28  S02  double    1.445  0.020  1.445
 8GI  O01  S02  double    1.448  0.020  1.448
 8GI  S02  C19  single    1.747  0.020  1.747
 8GI  C08  C09  single    1.536  0.020  1.536
 8GI  C19  C20  aromatic  1.354  0.020  1.354
 8GI  C19  O27  aromatic  1.342  0.020  1.342
 8GI  C20  C21  aromatic  1.425  0.020  1.425
 8GI  O27  C26  aromatic  1.345  0.020  1.345
 8GI  C21  C26  aromatic  1.359  0.020  1.359
 8GI  C21  C22  single    1.502  0.020  1.502
 8GI  O24  C22  single    1.419  0.020  1.419
 8GI  C25  C22  single    1.530  0.020  1.530
 8GI  C22  C23  single    1.526  0.020  1.526
 8GI  C10  H1   single    0.970  0.020  1.090
 8GI  C10  H2   single    0.970  0.020  1.090
 8GI  C15  H3   single    0.970  0.020  1.090
 8GI  C15  H4   single    0.970  0.020  1.090
 8GI  C17  H5   single    0.970  0.020  1.090
 8GI  C17  H6   single    0.970  0.020  1.090
 8GI  C20  H7   single    0.930  0.020  1.080
 8GI  C26  H8   single    0.930  0.020  1.080
 8GI  N03  H9   single    0.890  0.020  1.040
 8GI  N05  H10  single    0.860  0.020  1.020
 8GI  C08  H11  single    0.970  0.020  1.090
 8GI  C08  H12  single    0.970  0.020  1.090
 8GI  C09  H13  single    0.970  0.020  1.090
 8GI  C09  H14  single    0.970  0.020  1.090
 8GI  C12  H15  single    0.930  0.020  1.080
 8GI  C16  H16  single    0.970  0.020  1.090
 8GI  C16  H17  single    0.970  0.020  1.090
 8GI  C23  H18  single    0.970  0.020  1.090
 8GI  C23  H19  single    0.970  0.020  1.090
 8GI  C23  H20  single    0.970  0.020  1.090
 8GI  O24  H21  single    0.850  0.020  0.980
 8GI  C25  H22  single    0.970  0.020  1.090
 8GI  C25  H23  single    0.970  0.020  1.090
 8GI  C25  H24  single    0.970  0.020  1.090

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
 8GI  H2   C10  H1   106.82  3.000
 8GI  H2   C10  C11  110.18  3.000
 8GI  H1   C10  C11  113.09  3.000
 8GI  H2   C10  C09  110.82  3.000
 8GI  H1   C10  C09  113.07  3.000
 8GI  C11  C10  C09  102.91  3.000
 8GI  C14  C13  C12  121.00  3.000
 8GI  C14  C13  C17  110.11  3.000
 8GI  C12  C13  C17  128.88  3.000
 8GI  H4   C15  H3   106.66  3.000
 8GI  H4   C15  C16  111.05  3.000
 8GI  H3   C15  C16  112.69  3.000
 8GI  H4   C15  C14  110.58  3.000
 8GI  H3   C15  C14  113.19  3.000
 8GI  C16  C15  C14  102.75  3.000
 8GI  H6   C17  H5   106.80  3.000
 8GI  H6   C17  C16  112.89  3.000
 8GI  H5   C17  C16  111.00  3.000
 8GI  H6   C17  C13  113.11  3.000
 8GI  H5   C17  C13  110.07  3.000
 8GI  C16  C17  C13  103.03  3.000
 8GI  H7   C20  C19  126.79  3.000
 8GI  H7   C20  C21  127.78  3.000
 8GI  C19  C20  C21  105.42  3.000
 8GI  C26  C21  C22  128.74  3.000
 8GI  C22  C21  C20  125.58  3.000
 8GI  C26  C21  C20  105.67  3.000
 8GI  C25  C22  O24  110.51  3.000
 8GI  C25  C22  C23  110.20  3.000
 8GI  O24  C22  C23  110.66  3.000
 8GI  C23  C22  C21  111.12  3.000
 8GI  C25  C22  C21  109.57  3.000
 8GI  O24  C22  C21  104.67  3.000
 8GI  H8   C26  O27  116.15  3.000
 8GI  H8   C26  C21  132.87  3.000
 8GI  O27  C26  C21  110.99  3.000
 8GI  O28  S02  C19  109.47  3.000
 8GI  C19  S02  N03  104.64  3.000
 8GI  O28  S02  N03  104.63  3.000
 8GI  C19  S02  O01  106.89  3.000
 8GI  O28  S02  O01  121.16  3.000
 8GI  N03  S02  O01  108.91  3.000
 8GI  H9   N03  C04  113.66  3.000
 8GI  H9   N03  S02  113.21  3.000
 8GI  C04  N03  S02  125.61  3.000
 8GI  O18  C04  N05  125.38  3.000
 8GI  N05  C04  N03  114.77  3.000
 8GI  O18  C04  N03  119.84  3.000
 8GI  C14  C06  C07  118.69  3.000
 8GI  C07  C06  N05  121.38  3.000
 8GI  C14  C06  N05  119.86  3.000
 8GI  C11  C07  C08  110.48  3.000
 8GI  C08  C07  C06  129.28  3.000
 8GI  C11  C07  C06  120.24  3.000
 8GI  H12  C08  H11  106.71  3.000
 8GI  H12  C08  C09  112.89  3.000
 8GI  H11  C08  C09  110.94  3.000
 8GI  H12  C08  C07  113.28  3.000
 8GI  H11  C08  C07  110.27  3.000
 8GI  C09  C08  C07  102.81  3.000
 8GI  H14  C09  H13  107.37  3.000
 8GI  H14  C09  C08  112.69  3.000
 8GI  H13  C09  C08  109.34  3.000
 8GI  H14  C09  C10  112.99  3.000
 8GI  H13  C09  C10  109.61  3.000
 8GI  C08  C09  C10  104.81  3.000
 8GI  C12  C11  C07  121.31  3.000
 8GI  C07  C11  C10  110.02  3.000
 8GI  C12  C11  C10  128.67  3.000
 8GI  H15  C12  C11  120.94  3.000
 8GI  H15  C12  C13  120.91  3.000
 8GI  C11  C12  C13  118.15  3.000
 8GI  C06  C14  C15  128.57  3.000
 8GI  C06  C14  C13  120.62  3.000
 8GI  C15  C14  C13  110.81  3.000
 8GI  H17  C16  H16  107.37  3.000
 8GI  H17  C16  C17  112.87  3.000
 8GI  H16  C16  C17  109.37  3.000
 8GI  H17  C16  C15  112.63  3.000
 8GI  H16  C16  C15  109.29  3.000
 8GI  C17  C16  C15  105.26  3.000
 8GI  O27  C19  S02  117.89  3.000
 8GI  O27  C19  C20  111.50  3.000
 8GI  S02  C19  C20  130.59  3.000
 8GI  H20  C23  H19  108.39  3.000
 8GI  H20  C23  H18  108.18  3.000
 8GI  H19  C23  H18  107.33  3.000
 8GI  H20  C23  C22  111.30  3.000
 8GI  H19  C23  C22  111.48  3.000
 8GI  H18  C23  C22  110.01  3.000
 8GI  H21  O24  C22  108.04  3.000
 8GI  H24  C25  H23  108.14  3.000
 8GI  H24  C25  H22  107.78  3.000
 8GI  H23  C25  H22  108.20  3.000
 8GI  H24  C25  C22  110.98  3.000
 8GI  H23  C25  C22  111.22  3.000
 8GI  H22  C25  C22  110.38  3.000
 8GI  C19  O27  C26  106.43  3.000
 8GI  H10  N05  C06  117.04  3.000
 8GI  H10  N05  C04  118.88  3.000
 8GI  C06  N05  C04  122.40  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
 8GI  CONST_01  C07  C11  C12  C13     0.00   0.0  0
 8GI  CONST_02  C07  C06  C14  C13     0.00   0.0  0
 8GI  CONST_03  C26  O27  C19  C20     0.00   0.0  0
 8GI  CONST_04  O27  C26  C21  C20     0.00   0.0  0
 8GI  CONST_05  O27  C19  C20  C21     0.00   0.0  0
 8GI  CONST_06  C19  O27  C26  C21     0.00   0.0  0
 8GI  CONST_07  C19  C20  C21  C26     0.00   0.0  0
 8GI  CONST_08  C12  C13  C14  C06     0.00   0.0  0
 8GI  CONST_09  C12  C11  C07  C06     0.00   0.0  0
 8GI  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 8GI  CONST_11  C14  C06  C07  C11     0.00   0.0  0
 8GI  CONST_12  N05  C06  C14  C13   180.00   0.0  0
 8GI  CONST_13  N05  C06  C14  C15     0.00   0.0  0
 8GI  CONST_14  S02  C19  C20  C21   180.00   0.0  0
 8GI  CONST_15  C19  C20  C21  C22   180.00   0.0  0
 8GI  CONST_16  O27  C26  C21  C22   180.00   0.0  0
 8GI  CONST_17  S02  C19  O27  C26   180.00   0.0  0
 8GI  CONST_18  C11  C07  C06  N05   180.00   0.0  0
 8GI  CONST_19  C08  C07  C06  N05     0.00   0.0  0
 8GI  CONST_20  H15  C12  C11  C10     0.00   0.0  0
 8GI  CONST_21  H15  C12  C13  C17     0.00   0.0  0
 8GI  CONST_22  H8   C26  C21  C20   180.00   0.0  0
 8GI  CONST_23  H7   C20  C21  C26   180.00   0.0  0
 8GI  CONST_24  H15  C12  C11  C07   180.00   0.0  0
 8GI  CONST_25  H15  C12  C13  C14   180.00   0.0  0
 8GI  CONST_26  H8   C26  O27  C19   180.00   0.0  0
 8GI  CONST_27  H7   C20  C19  O27   180.00   0.0  0
 8GI  CONST_32  O18  C04  N05  C06     0.00   0.0  0
 8GI  CONST_33  C06  N05  C04  N03   180.00   0.0  0
 8GI  CONST_37  H9   N03  C04  O18     0.00   0.0  0
 8GI  CONST_39  H9   N03  C04  N05   180.00   0.0  0
 8GI  Var_01    C07  C08  C09  C10    28.58  30.0  1
 8GI  Var_02    C15  C16  C17  C13   -27.22  30.0  1
 8GI  Var_03    C16  C15  C14  C13   -16.78  30.0  1
 8GI  Var_04    C14  C15  C16  C17    26.88  30.0  1
 8GI  Var_05    C16  C15  C14  C06   164.17  30.0  1
 8GI  Var_06    C09  C08  C07  C06   161.23  30.0  1
 8GI  Var_07    C09  C10  C11  C07    17.95  30.0  1
 8GI  Var_08    C11  C10  C09  C08   -28.51  30.0  1
 8GI  Var_09    C12  C11  C10  C09  -161.33  30.0  1
 8GI  Var_10    C11  C07  C08  C09   -18.25  30.0  1
 8GI  Var_11    C16  C17  C13  C12  -163.60  30.0  1
 8GI  Var_12    C16  C17  C13  C14    17.48  30.0  1
 8GI  Var_13    H11  C08  C09  C10   -89.29  30.0  1
 8GI  Var_14    H12  C08  C09  C10   150.99  30.0  1
 8GI  Var_15    H16  C16  C17  C13    90.10  30.0  1
 8GI  Var_16    H17  C16  C17  C13  -150.45  30.0  1
 8GI  Var_17    H3   C15  C14  C13  -138.60  30.0  1
 8GI  Var_18    H4   C15  C14  C13   101.80  30.0  1
 8GI  Var_19    H5   C17  C16  C15    90.57  30.0  1
 8GI  Var_20    H6   C17  C16  C15  -149.56  30.0  1
 8GI  Var_21    H3   C15  C16  C17   149.04  30.0  1
 8GI  Var_22    H4   C15  C16  C17   -91.36  30.0  1
 8GI  Var_23    H3   C15  C14  C06    42.35  30.0  1
 8GI  Var_24    H4   C15  C14  C06   -77.25  30.0  1
 8GI  Var_25    H11  C08  C07  C06   -80.43  30.0  1
 8GI  Var_26    H12  C08  C07  C06    39.08  30.0  1
 8GI  Var_27    H1   C10  C11  C07   140.29  30.0  1
 8GI  Var_28    H2   C10  C11  C07  -100.26  30.0  1
 8GI  Var_29    H13  C09  C08  C07   -88.85  30.0  1
 8GI  Var_30    H14  C09  C08  C07   151.84  30.0  1
 8GI  Var_31    H1   C10  C09  C08  -150.85  30.0  1
 8GI  Var_32    H2   C10  C09  C08    89.25  30.0  1
 8GI  Var_33    H11  C08  C07  C11   100.09  30.0  1
 8GI  Var_34    H12  C08  C07  C11  -140.40  30.0  1
 8GI  Var_35    H13  C09  C10  C11    88.73  30.0  1
 8GI  Var_36    H14  C09  C10  C11  -151.57  30.0  1
 8GI  Var_37    H5   C17  C13  C12    77.96  30.0  1
 8GI  Var_38    H6   C17  C13  C12   -41.40  30.0  1
 8GI  Var_39    H1   C10  C11  C12   -39.00  30.0  1
 8GI  Var_40    H2   C10  C11  C12    80.46  30.0  1
 8GI  Var_41    H16  C16  C15  C14   -90.49  30.0  1
 8GI  Var_42    H17  C16  C15  C14   150.27  30.0  1
 8GI  Var_43    H5   C17  C13  C14  -100.96  30.0  1
 8GI  Var_44    H6   C17  C13  C14   139.68  30.0  1
 8GI  Var_45    N03  S02  C19  C20    61.86  30.0  1
 8GI  Var_46    O28  S02  C19  C20   -49.80  30.0  1
 8GI  Var_47    O01  S02  C19  C20   177.28  30.0  1
 8GI  Var_48    O24  C22  C21  C20   -47.59  30.0  2
 8GI  Var_49    C25  C22  C21  C20    70.92  30.0  2
 8GI  Var_50    C23  C22  C21  C20  -167.06  30.0  2
 8GI  Var_51    O24  C22  C21  C26   131.06  30.0  2
 8GI  Var_52    C25  C22  C21  C26  -110.43  30.0  2
 8GI  Var_53    C23  C22  C21  C26    11.58  30.0  2
 8GI  Var_54    O27  C19  S02  O01    -0.86  30.0  2
 8GI  Var_55    O27  C19  S02  N03  -116.28  30.0  2
 8GI  Var_56    O28  S02  C19  O27   132.06  30.0  1
 8GI  Var_57    C19  S02  N03  C04    50.23  30.0  3
 8GI  Var_58    H22  C25  C22  C21  -177.65  30.0  3
 8GI  Var_59    H23  C25  C22  C21   -57.53  30.0  3
 8GI  Var_60    H24  C25  C22  C21    62.91  30.0  3
 8GI  Var_61    H18  C23  C22  C21   178.19  30.0  3
 8GI  Var_62    H19  C23  C22  C21   -62.85  30.0  3
 8GI  Var_63    H20  C23  C22  C21    58.30  30.0  3
 8GI  Var_64    H9   N03  S02  C19   -97.37  30.0  1
 8GI  Var_65    C04  N03  S02  O01   -63.78  30.0  1
 8GI  Var_66    O28  S02  N03  C04   165.32  30.0  3
 8GI  Var_67    H9   N03  S02  O01   148.62  30.0  1
 8GI  Var_68    H22  C25  C22  C23    59.79  30.0  3
 8GI  Var_69    H23  C25  C22  C23   179.90  30.0  3
 8GI  Var_70    H24  C25  C22  C23   -59.65  30.0  3
 8GI  Var_71    H22  C25  C22  O24   -62.83  30.0  3
 8GI  Var_72    H23  C25  C22  O24    57.29  30.0  3
 8GI  Var_73    H24  C25  C22  O24   177.73  30.0  3
 8GI  Var_74    H18  C23  C22  O24    62.36  30.0  3
 8GI  Var_75    H19  C23  C22  O24  -178.68  30.0  3
 8GI  Var_76    H20  C23  C22  O24   -57.53  30.0  3
 8GI  Var_77    H18  C23  C22  C25   -60.16  30.0  3
 8GI  Var_78    H19  C23  C22  C25    58.79  30.0  3
 8GI  Var_79    H20  C23  C22  C25   179.95  30.0  3
 8GI  Var_80    H9   N03  S02  O28    17.73  30.0  1

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
 8GI  plan-1  C20  0.020
 8GI  plan-1  C21  0.020
 8GI  plan-1  C22  0.020
 8GI  plan-1  C26  0.020
 8GI  plan-1  S02  0.020
 8GI  plan-1  C19  0.020
 8GI  plan-1  O27  0.020
 8GI  plan-1  H7   0.020
 8GI  plan-1  H8   0.020
 8GI  plan-2  C10  0.020
 8GI  plan-2  C13  0.020
 8GI  plan-2  C15  0.020
 8GI  plan-2  C17  0.020
 8GI  plan-2  C06  0.020
 8GI  plan-2  C07  0.020
 8GI  plan-2  C08  0.020
 8GI  plan-2  C11  0.020
 8GI  plan-2  C12  0.020
 8GI  plan-2  C14  0.020
 8GI  plan-2  H15  0.020
 8GI  plan-2  N05  0.020
 8GI  plan-3  S02  0.020
 8GI  plan-3  N03  0.020
 8GI  plan-3  C04  0.020
 8GI  plan-3  C06  0.020
 8GI  plan-3  O18  0.020
 8GI  plan-3  H9   0.020
 8GI  plan-3  H10  0.020
 8GI  plan-3  N05  0.020

