# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 04:20:12 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)c3cccc4ccccc34)c5ccccc5
#
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
 3E7  3E7  1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide  ligand  58  34  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3E7
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
 3E7  C01  C  CR16  0  -0.241   5.3011   2.6621   1.7586
 3E7  C02  C  CR16  0  -0.271   6.3639   2.3510   2.5983
 3E7  C03  C  CR16  0  -0.241   6.9800   1.1118   2.4930
 3E7  C04  C  CR16  0  -0.317   6.5339   0.1907   1.5534
 3E7  C05  C  CR6   0   0.182   5.4739   0.4944   0.7068
 3E7  C06  C  CR16  0  -0.315   4.8605   1.7397   0.8200
 3E7  C07  C  CH1   0  -0.163   5.0322  -0.4977  -0.3473
 3E7  C08  C  CH2   0  -0.439   5.4929  -0.0663  -1.7406
 3E7  C09  C  CH3   0  -0.664   5.2196  -1.1080  -2.8163
 3E7  N10  N  NH1   0  -0.655   3.5956  -0.6927  -0.3474
 3E7  C11  C  C     0   0.553   2.9744  -1.4509   0.5743
 3E7  C12  C  CR6   0  -0.046   1.4868  -1.5438   0.4646
 3E7  O13  O  O     0  -0.482   3.5825  -2.0378   1.4584
 3E7  C14  C  CR16  0  -0.306   0.8067  -1.3409  -0.7482
 3E7  C15  C  CR16  0  -0.264  -0.5677  -1.4454  -0.8412
 3E7  C16  C  CR56  0   0.410  -1.2652  -1.7483   0.3222
 3E7  C17  C  CR56  0   0.087  -0.6082  -1.9687   1.5462
 3E7  C18  C  CR16  0  -0.366   0.7784  -1.8761   1.6087
 3E7  N19  N  NR5   0  -0.752  -2.6215  -1.9057   0.5623
 3E7  C20  C  CR15  0  -0.012  -2.8111  -2.2249   1.9059
 3E7  C21  C  CR15  0  -0.386  -1.6122  -2.2716   2.5254
 3E7  S22  S  S     0   1.372  -3.8577  -1.6706  -0.5599
 3E7  O23  O  OS    0  -0.608  -3.5353  -2.4725  -1.7205
 3E7  O24  O  OS    0  -0.617  -5.0869  -1.9154   0.1655
 3E7  C25  C  CR6   0  -0.279  -3.6956   0.0371  -0.9889
 3E7  C26  C  CR16  0  -0.246  -3.3685   0.3030  -2.2940
 3E7  C27  C  CR16  0  -0.253  -3.1972   1.6285  -2.7259
 3E7  C28  C  CR16  0  -0.282  -3.3475   2.6541  -1.8384
 3E7  C29  C  CR66  0   0.096  -3.6940   2.4101  -0.4895
 3E7  C30  C  CR66  0   0.235  -3.8940   1.0773  -0.0323
 3E7  C31  C  CR16  0  -0.299  -3.8500   3.4907   0.4077
 3E7  C32  C  CR16  0  -0.253  -4.1946   3.2738   1.7119
 3E7  C33  C  CR16  0  -0.235  -4.4048   1.9589   2.1636
 3E7  C34  C  CR16  0  -0.329  -4.2638   0.8892   1.3197
 3E7  H1   H  HCR6  0   0.254   4.8154   3.6266   1.8334
 3E7  H2   H  HCR6  0   0.254   6.7085   3.0705   3.3299
 3E7  H3   H  HCR6  0   0.254   7.8053   0.8585   3.1461
 3E7  H4   H  HCR6  0   0.248   7.0150  -0.7778   1.4800
 3E7  H5   H  HCR6  0   0.245   4.0287   1.9982   0.1743
 3E7  H6   H  HCH1  0   0.259   5.4938  -1.4624  -0.1211
 3E7  H7   H  HCH2  0   0.231   5.0198   0.8855  -2.0035
 3E7  H8   H  HCH2  0   0.247   6.5647   0.1342  -1.6864
 3E7  H9   H  HCH3  0   0.223   4.1526  -1.2745  -2.9654
 3E7  H10  H  HCH3  0   0.237   5.6374  -0.7919  -3.7719
 3E7  H11  H  HCH3  0   0.225   5.6717  -2.0665  -2.5558
 3E7  H12  H  HNH1  0   0.403   3.0434  -0.1062  -0.9526
 3E7  H13  H  HCR6  0   0.257   1.3557  -1.1308  -1.6569
 3E7  H14  H  HCR6  0   0.278  -1.0514  -1.3061  -1.7967
 3E7  H15  H  HCR6  0   0.262   1.2953  -2.0543   2.5424
 3E7  H16  H  HCR5  0   0.319  -3.7982  -2.4030   2.2976
 3E7  H17  H  HCR5  0   0.267  -1.4514  -2.4999   3.5666
 3E7  H18  H  HCR6  0   0.302  -3.2324  -0.4977  -3.0070
 3E7  H19  H  HCR6  0   0.280  -2.9396   1.8206  -3.7578
 3E7  H20  H  HCR6  0   0.277  -3.2030   3.6781  -2.1591
 3E7  H21  H  HCR6  0   0.269  -3.6916   4.4968   0.0399
 3E7  H22  H  HCR6  0   0.269  -4.3119   4.1048   2.3940
 3E7  H23  H  HCR6  0   0.273  -4.6889   1.7850   3.1928
 3E7  H24  H  HCR6  0   0.253  -4.4658  -0.0929   1.7154

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
 3E7  O23  S22  double    1.447  0.020  1.447
 3E7  C31  C32  aromatic  1.366  0.020  1.366
 3E7  C31  C29  aromatic  1.413  0.020  1.413
 3E7  C28  C29  aromatic  1.414  0.020  1.414
 3E7  C28  C27  aromatic  1.365  0.020  1.365
 3E7  C32  C33  aromatic  1.406  0.020  1.406
 3E7  C29  C30  aromatic  1.423  0.020  1.423
 3E7  C27  C26  aromatic  1.405  0.020  1.405
 3E7  C33  C34  aromatic  1.370  0.020  1.370
 3E7  O24  S22  double    1.448  0.020  1.448
 3E7  C30  C34  aromatic  1.414  0.020  1.414
 3E7  C30  C25  aromatic  1.427  0.020  1.427
 3E7  C26  C25  aromatic  1.371  0.020  1.371
 3E7  C25  S22  single    1.768  0.020  1.768
 3E7  S22  N19  single    1.686  0.020  1.686
 3E7  N19  C20  aromatic  1.394  0.020  1.394
 3E7  N19  C16  aromatic  1.386  0.020  1.386
 3E7  C20  C21  aromatic  1.350  0.020  1.350
 3E7  C16  C15  aromatic  1.390  0.020  1.390
 3E7  C16  C17  aromatic  1.407  0.020  1.407
 3E7  C15  C14  aromatic  1.382  0.020  1.382
 3E7  C21  C17  aromatic  1.435  0.020  1.435
 3E7  C17  C18  aromatic  1.391  0.020  1.391
 3E7  C14  C12  aromatic  1.405  0.020  1.405
 3E7  C18  C12  aromatic  1.386  0.020  1.386
 3E7  C12  C11  single    1.495  0.020  1.495
 3E7  C11  O13  double    1.223  0.020  1.223
 3E7  C11  N10  single    1.345  0.020  1.345
 3E7  N10  C07  single    1.450  0.020  1.450
 3E7  C04  C03  aromatic  1.389  0.020  1.389
 3E7  C04  C05  aromatic  1.390  0.020  1.390
 3E7  C03  C02  aromatic  1.388  0.020  1.388
 3E7  C07  C05  single    1.514  0.020  1.514
 3E7  C07  C08  single    1.530  0.020  1.530
 3E7  C05  C06  aromatic  1.393  0.020  1.393
 3E7  C02  C01  aromatic  1.390  0.020  1.390
 3E7  C08  C09  single    1.522  0.020  1.522
 3E7  C06  C01  aromatic  1.388  0.020  1.388
 3E7  C01  H1   single    0.930  0.020  1.080
 3E7  C02  H2   single    0.930  0.020  1.080
 3E7  C03  H3   single    0.930  0.020  1.080
 3E7  C04  H4   single    0.930  0.020  1.080
 3E7  C06  H5   single    0.930  0.020  1.080
 3E7  C07  H6   single    0.970  0.020  1.090
 3E7  C08  H7   single    0.970  0.020  1.090
 3E7  C08  H8   single    0.970  0.020  1.090
 3E7  C09  H9   single    0.970  0.020  1.090
 3E7  C09  H10  single    0.970  0.020  1.090
 3E7  C09  H11  single    0.970  0.020  1.090
 3E7  N10  H12  single    0.860  0.020  1.020
 3E7  C14  H13  single    0.930  0.020  1.080
 3E7  C15  H14  single    0.930  0.020  1.080
 3E7  C18  H15  single    0.930  0.020  1.080
 3E7  C20  H16  single    0.930  0.020  1.080
 3E7  C21  H17  single    0.930  0.020  1.080
 3E7  C26  H18  single    0.930  0.020  1.080
 3E7  C27  H19  single    0.930  0.020  1.080
 3E7  C28  H20  single    0.930  0.020  1.080
 3E7  C31  H21  single    0.930  0.020  1.080
 3E7  C32  H22  single    0.930  0.020  1.080
 3E7  C33  H23  single    0.930  0.020  1.080
 3E7  C34  H24  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
 3E7  H1   C01  C06  119.77  3.000
 3E7  H1   C01  C02  120.05  3.000
 3E7  C06  C01  C02  120.18  3.000
 3E7  H2   C02  C03  120.23  3.000
 3E7  H2   C02  C01  120.21  3.000
 3E7  C03  C02  C01  119.56  3.000
 3E7  H3   C03  C04  119.85  3.000
 3E7  H3   C03  C02  120.10  3.000
 3E7  C04  C03  C02  120.05  3.000
 3E7  H4   C04  C05  119.50  3.000
 3E7  H4   C04  C03  119.72  3.000
 3E7  C05  C04  C03  120.79  3.000
 3E7  C07  C05  C06  120.94  3.000
 3E7  C06  C05  C04  118.80  3.000
 3E7  C07  C05  C04  120.23  3.000
 3E7  H5   C06  C05  120.17  3.000
 3E7  H5   C06  C01  119.20  3.000
 3E7  C05  C06  C01  120.62  3.000
 3E7  H6   C07  N10  107.44  3.000
 3E7  H6   C07  C08  108.08  3.000
 3E7  N10  C07  C08  109.66  3.000
 3E7  H6   C07  C05  108.13  3.000
 3E7  C08  C07  C05  111.20  3.000
 3E7  N10  C07  C05  112.17  3.000
 3E7  H8   C08  H7   106.05  3.000
 3E7  H8   C08  C09  109.70  3.000
 3E7  H7   C08  C09  110.34  3.000
 3E7  H8   C08  C07  107.60  3.000
 3E7  H7   C08  C07  109.50  3.000
 3E7  C09  C08  C07  113.36  3.000
 3E7  H11  C09  H10  107.77  3.000
 3E7  H11  C09  H9   107.69  3.000
 3E7  H10  C09  H9   107.44  3.000
 3E7  H11  C09  C08  110.98  3.000
 3E7  H10  C09  C08  110.63  3.000
 3E7  H9   C09  C08  112.15  3.000
 3E7  H12  N10  C11  119.11  3.000
 3E7  H12  N10  C07  117.70  3.000
 3E7  C11  N10  C07  122.22  3.000
 3E7  O13  C11  C12  121.21  3.000
 3E7  O13  C11  N10  122.42  3.000
 3E7  C12  C11  N10  116.38  3.000
 3E7  C18  C12  C14  119.97  3.000
 3E7  C18  C12  C11  117.58  3.000
 3E7  C14  C12  C11  122.42  3.000
 3E7  H13  C14  C15  117.57  3.000
 3E7  H13  C14  C12  120.48  3.000
 3E7  C15  C14  C12  121.92  3.000
 3E7  H14  C15  C16  122.95  3.000
 3E7  H14  C15  C14  119.70  3.000
 3E7  C16  C15  C14  117.35  3.000
 3E7  N19  C16  C17  106.77  3.000
 3E7  C17  C16  C15  121.88  3.000
 3E7  N19  C16  C15  131.36  3.000
 3E7  C21  C17  C18  132.92  3.000
 3E7  C18  C17  C16  119.62  3.000
 3E7  C21  C17  C16  107.46  3.000
 3E7  H15  C18  C17  120.26  3.000
 3E7  H15  C18  C12  120.50  3.000
 3E7  C17  C18  C12  119.23  3.000
 3E7  S22  N19  C20  125.02  3.000
 3E7  C20  N19  C16  109.03  3.000
 3E7  S22  N19  C16  125.88  3.000
 3E7  H16  C20  C21  129.89  3.000
 3E7  H16  C20  N19  120.87  3.000
 3E7  C21  C20  N19  109.23  3.000
 3E7  H17  C21  C20  125.65  3.000
 3E7  H17  C21  C17  126.84  3.000
 3E7  C20  C21  C17  107.51  3.000
 3E7  C25  S22  O24  111.26  3.000
 3E7  C25  S22  O23  108.68  3.000
 3E7  O24  S22  O23  119.81  3.000
 3E7  C25  S22  N19  103.24  3.000
 3E7  O24  S22  N19  105.39  3.000
 3E7  O23  S22  N19  107.05  3.000
 3E7  C30  C25  C26  121.99  3.000
 3E7  C26  C25  S22  116.10  3.000
 3E7  C30  C25  S22  121.91  3.000
 3E7  H18  C26  C27  118.75  3.000
 3E7  H18  C26  C25  120.94  3.000
 3E7  C27  C26  C25  120.31  3.000
 3E7  H19  C27  C28  120.90  3.000
 3E7  H19  C27  C26  119.37  3.000
 3E7  C28  C27  C26  119.73  3.000
 3E7  H20  C28  C29  118.59  3.000
 3E7  H20  C28  C27  120.23  3.000
 3E7  C29  C28  C27  121.18  3.000
 3E7  C31  C29  C30  119.78  3.000
 3E7  C30  C29  C28  120.17  3.000
 3E7  C31  C29  C28  120.05  3.000
 3E7  C34  C30  C29  117.93  3.000
 3E7  C34  C30  C25  125.47  3.000
 3E7  C29  C30  C25  116.60  3.000
 3E7  H21  C31  C32  120.58  3.000
 3E7  H21  C31  C29  118.60  3.000
 3E7  C32  C31  C29  120.83  3.000
 3E7  H22  C32  C33  119.98  3.000
 3E7  H22  C32  C31  120.49  3.000
 3E7  C33  C32  C31  119.53  3.000
 3E7  H23  C33  C34  119.19  3.000
 3E7  H23  C33  C32  119.68  3.000
 3E7  C34  C33  C32  121.13  3.000
 3E7  H24  C34  C33  117.78  3.000
 3E7  H24  C34  C30  121.41  3.000
 3E7  C33  C34  C30  120.80  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
 3E7  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 3E7  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 3E7  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 3E7  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 3E7  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 3E7  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 3E7  CONST_07  C16  C15  C14  C12    0.00   0.0  0
 3E7  CONST_08  C16  C17  C18  C12    0.00   0.0  0
 3E7  CONST_09  C21  C17  C18  C12  180.00   0.0  0
 3E7  CONST_10  N19  C16  C15  C14  180.00   0.0  0
 3E7  CONST_11  C17  C16  C15  C14    0.00   0.0  0
 3E7  CONST_12  C17  C18  C12  C14    0.00   0.0  0
 3E7  CONST_13  C20  N19  C16  C15  180.00   0.0  0
 3E7  CONST_14  C21  C17  C16  C15  180.00   0.0  0
 3E7  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 3E7  CONST_16  C18  C12  C14  C15    0.00   0.0  0
 3E7  CONST_17  C21  C20  N19  C16    0.00   0.0  0
 3E7  CONST_18  C20  C21  C17  C16    0.00   0.0  0
 3E7  CONST_19  C20  N19  C16  C17    0.00   0.0  0
 3E7  CONST_20  N19  C20  C21  C17    0.00   0.0  0
 3E7  CONST_21  N19  C16  C17  C18  180.00   0.0  0
 3E7  CONST_22  C20  C21  C17  C18  180.00   0.0  0
 3E7  CONST_23  C21  C17  C16  N19    0.00   0.0  0
 3E7  CONST_24  C31  C29  C30  C25  180.00   0.0  0
 3E7  CONST_25  C28  C29  C30  C25    0.00   0.0  0
 3E7  CONST_26  C33  C34  C30  C25  180.00   0.0  0
 3E7  CONST_27  C28  C27  C26  C25    0.00   0.0  0
 3E7  CONST_28  C29  C28  C27  C26    0.00   0.0  0
 3E7  CONST_29  C29  C30  C25  C26    0.00   0.0  0
 3E7  CONST_30  C34  C30  C25  C26  180.00   0.0  0
 3E7  CONST_31  C31  C29  C28  C27  180.00   0.0  0
 3E7  CONST_32  C30  C29  C28  C27    0.00   0.0  0
 3E7  CONST_33  C30  C25  C26  C27    0.00   0.0  0
 3E7  CONST_34  C32  C31  C29  C28  180.00   0.0  0
 3E7  CONST_35  C34  C30  C29  C28  180.00   0.0  0
 3E7  CONST_36  C33  C32  C31  C29    0.00   0.0  0
 3E7  CONST_37  C33  C34  C30  C29    0.00   0.0  0
 3E7  CONST_38  C32  C31  C29  C30    0.00   0.0  0
 3E7  CONST_39  C32  C33  C34  C30    0.00   0.0  0
 3E7  CONST_40  C34  C33  C32  C31    0.00   0.0  0
 3E7  CONST_41  C34  C30  C29  C31    0.00   0.0  0
 3E7  CONST_42  C07  C05  C06  C01  180.00   0.0  0
 3E7  CONST_43  C07  C05  C04  C03  180.00   0.0  0
 3E7  CONST_44  C15  C14  C12  C11  180.00   0.0  0
 3E7  CONST_45  C17  C18  C12  C11  180.00   0.0  0
 3E7  CONST_46  S22  N19  C16  C15    0.00   0.0  0
 3E7  CONST_47  S22  N19  C16  C17  180.00   0.0  0
 3E7  CONST_48  S22  N19  C20  C21  180.00   0.0  0
 3E7  CONST_49  C29  C30  C25  S22  180.00   0.0  0
 3E7  CONST_50  C34  C30  C25  S22    0.00   0.0  0
 3E7  CONST_51  C27  C26  C25  S22  180.00   0.0  0
 3E7  CONST_52  H3   C03  C02  C01  180.00   0.0  0
 3E7  CONST_53  H4   C04  C03  C02  180.00   0.0  0
 3E7  CONST_54  H5   C06  C01  C02  180.00   0.0  0
 3E7  CONST_55  H1   C01  C02  C03  180.00   0.0  0
 3E7  CONST_56  H2   C02  C03  C04  180.00   0.0  0
 3E7  CONST_57  H14  C15  C14  C12  180.00   0.0  0
 3E7  CONST_58  H15  C18  C12  C14  180.00   0.0  0
 3E7  CONST_59  H16  C20  N19  C16  180.00   0.0  0
 3E7  CONST_60  H13  C14  C15  C16  180.00   0.0  0
 3E7  CONST_61  H17  C21  C17  C16  180.00   0.0  0
 3E7  CONST_62  H24  C34  C30  C25    0.00   0.0  0
 3E7  CONST_63  H19  C27  C26  C25  180.00   0.0  0
 3E7  CONST_64  H20  C28  C27  C26  180.00   0.0  0
 3E7  CONST_65  H21  C31  C29  C28    0.00   0.0  0
 3E7  CONST_66  H18  C26  C27  C28  180.00   0.0  0
 3E7  CONST_67  H22  C32  C31  C29  180.00   0.0  0
 3E7  CONST_68  H23  C33  C34  C30  180.00   0.0  0
 3E7  CONST_69  C12  C11  N10  C07  180.00   0.0  0
 3E7  CONST_70  H12  N10  C11  C12    0.00   0.0  0
 3E7  CONST_71  O13  C11  N10  C07    0.00   0.0  0
 3E7  Var_01    C25  S22  N19  C16  -61.56  30.0  1
 3E7  Var_02    C30  C25  S22  N19  -63.89  30.0  2
 3E7  Var_03    C14  C12  C11  N10   24.64  30.0  2
 3E7  Var_04    H9   C09  C08  C07   64.74  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3E7  chir_01  C07  N10  C05  C08  positiv

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
 3E7  plan-1  C01  0.020
 3E7  plan-1  C02  0.020
 3E7  plan-1  C03  0.020
 3E7  plan-1  C04  0.020
 3E7  plan-1  C05  0.020
 3E7  plan-1  C06  0.020
 3E7  plan-1  C07  0.020
 3E7  plan-1  H1   0.020
 3E7  plan-1  H2   0.020
 3E7  plan-1  H3   0.020
 3E7  plan-1  H4   0.020
 3E7  plan-1  H5   0.020
 3E7  plan-2  C11  0.020
 3E7  plan-2  C12  0.020
 3E7  plan-2  C14  0.020
 3E7  plan-2  C15  0.020
 3E7  plan-2  C16  0.020
 3E7  plan-2  C17  0.020
 3E7  plan-2  C18  0.020
 3E7  plan-2  N19  0.020
 3E7  plan-2  C20  0.020
 3E7  plan-2  C21  0.020
 3E7  plan-2  S22  0.020
 3E7  plan-2  H13  0.020
 3E7  plan-2  H14  0.020
 3E7  plan-2  H15  0.020
 3E7  plan-2  H16  0.020
 3E7  plan-2  H17  0.020
 3E7  plan-3  S22  0.020
 3E7  plan-3  C25  0.020
 3E7  plan-3  C26  0.020
 3E7  plan-3  C27  0.020
 3E7  plan-3  C28  0.020
 3E7  plan-3  C29  0.020
 3E7  plan-3  C30  0.020
 3E7  plan-3  C31  0.020
 3E7  plan-3  C32  0.020
 3E7  plan-3  C33  0.020
 3E7  plan-3  C34  0.020
 3E7  plan-3  H18  0.020
 3E7  plan-3  H19  0.020
 3E7  plan-3  H20  0.020
 3E7  plan-3  H21  0.020
 3E7  plan-3  H22  0.020
 3E7  plan-3  H23  0.020
 3E7  plan-3  H24  0.020
 3E7  plan-4  C07  0.020
 3E7  plan-4  N10  0.020
 3E7  plan-4  C11  0.020
 3E7  plan-4  C12  0.020
 3E7  plan-4  O13  0.020
 3E7  plan-4  H12  0.020

