# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:48:50 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCOc1c(F)cc(cc1F)c2c(onc2C(=O)NCc3ccc(cc3)C(O)=O)c4cc(Cl)c(O)cc4O
#
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
 EH0  EH0  '4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid'  ligand  63  42  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EH0
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
 EH0  C10  C   CR5   0   0.501  10.7808  -11.5264  31.6474
 EH0  C15  C   CR6   0   0.014  10.9772  -13.7182  30.3249
 EH0  C17  C   CR6   0   0.519  10.2209  -15.9766  30.1649
 EH0  C20  C   CR16  0  -0.485  10.8666  -13.5903  28.9440
 EH0  C22  C   CH2   0  -0.151   8.2649  -17.0552  27.8928
 EH0  C28  C   CR6   0   0.103  15.4343  -10.9269  29.5753
 EH0  C01  C   CR6   0   0.395   8.6339  -10.7733  32.6697
 EH0  C02  C   CR16  0  -0.521   7.3019  -10.4045  32.5313
 EH0  C03  C   CR6   0   0.452   6.6978  -10.3660  31.2803
 EH0  C04  C   CR6   0  -0.161   7.4527  -10.7045  30.1542
 EH0  C05  C   CR16  0  -0.228   8.7756  -11.0658  30.2886
 EH0  C06  C   CR6   0  -0.174   9.3909  -11.1064  31.5376
 EH0  O08  O   OH1   0  -0.601   5.4232  -10.0210  31.1002
 EH0  CL9  CL  CL    0  -0.106   6.7138  -10.6520  28.5938
 EH0  C11  C   CR5   0  -0.170  11.4582  -12.5940  31.1397
 EH0  C12  C   CR5   0   0.090  12.7709  -12.4044  31.6385
 EH0  N13  N   N     0  -0.141  12.8626  -11.3335  32.3659
 EH0  O14  O   O     0  -0.332  11.6229  -10.7813  32.3695
 EH0  C16  C   CR16  0  -0.465  10.6615  -14.9249  30.9411
 EH0  C18  C   CR6   0   0.045  10.0880  -15.8843  28.7843
 EH0  C19  C   CR6   0   0.521  10.4171  -14.6651  28.2049
 EH0  O21  O   O2    0  -0.487   9.6850  -16.9281  28.0327
 EH0  C23  C   CH2   0  -0.478   7.9860  -18.1431  26.8788
 EH0  N25  N   NH1   0  -0.601  14.6991  -13.1536  30.4044
 EH0  O26  O   O     0  -0.450  14.0986  -14.2227  32.3061
 EH0  C27  C   CH2   0  -0.351  14.5446  -12.1331  29.3980
 EH0  C29  C   CR16  0  -0.275  15.9871  -10.5788  30.8014
 EH0  C30  C   CR16  0  -0.243  16.7737   -9.4435  30.9247
 EH0  C31  C   CR6   0  -0.095  17.0176   -8.6330  29.8192
 EH0  C32  C   CR16  0  -0.243  16.4629   -8.9799  28.5878
 EH0  C33  C   CR16  0  -0.277  15.6834  -10.1149  28.4703
 EH0  C34  C   C     0   0.532  17.8517   -7.4102  29.8995
 EH0  O35  O   O     0  -0.440  18.0771   -6.6875  28.9579
 EH0  O36  O   OH1   0  -0.594  18.3292   -7.1857  31.1159
 EH0  F37  F   F     0  -0.300   9.9093  -17.1374  30.7463
 EH0  C38  C   CH2   0  -0.564   6.4777  -18.3444  26.7392
 EH0  C39  C   C     0   0.539   6.0843  -19.4332  25.7787
 EH0  O40  O   OH1   0  -0.590   6.7068  -19.3265  24.6102
 EH0  F41  F   F     0  -0.297  10.2930  -14.5486  26.8815
 EH0  O42  O   O     0  -0.445   5.2795  -20.2994  26.0173
 EH0  H1   H   HCR6  0   0.290  11.1254  -12.6655  28.4445
 EH0  H2   H   HCH2  0   0.230   7.8334  -16.1054  27.5596
 EH0  H3   H   HCH2  0   0.231   7.8148  -17.3044  28.8593
 EH0  H4   H   HCR6  0   0.302   6.7211  -10.1526  33.4125
 EH0  H5   H   HCR6  0   0.284   9.3471  -11.3010  29.4017
 EH0  H6   H   HOH1  0   0.487   8.6105  -10.6339  34.5728
 EH0  H7   H   HOH1  0   0.489   5.0035   -9.8027  31.9411
 EH0  H8   H   HCR6  0   0.287  10.7480  -15.0424  32.0131
 EH0  H9   H   HCH2  0   0.251   8.4567  -19.0744  27.2031
 EH0  H10  H   HCH2  0   0.252   8.4265  -17.8650  25.9203
 EH0  H11  H   HNH1  0   0.415  15.4814  -13.7856  30.3007
 EH0  H12  H   HCH2  0   0.281  13.5040  -11.8025  29.3669
 EH0  H13  H   HCH2  0   0.296  14.7394  -12.5853  28.4252
 EH0  H14  H   HCR6  0   0.256  15.8160  -11.1895  31.6771
 EH0  H15  H   HCR6  0   0.269  17.1906   -9.2014  31.8925
 EH0  H16  H   HCR6  0   0.266  16.6460   -8.3647  27.7170
 EH0  H17  H   HCR6  0   0.262  15.2655  -10.3766  27.5054
 EH0  H18  H   HOH1  0   0.488  18.8643   -6.3782  31.1174
 EH0  H19  H   HCH2  0   0.281   6.0117  -17.4159  26.3919
 EH0  H20  H   HCH2  0   0.268   6.0324  -18.5784  27.7065
 EH0  H21  H   HOH1  0   0.482   6.4115  -20.0297  24.0124
 EH0  C24  C   C     0   0.493  13.9301  -13.3411  31.4835
 EH0  O07  O   OH1   0  -0.611   9.2296  -10.8469  33.8646

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
 EH0  O42  C39  double    1.206  0.020  1.206
 EH0  C39  O40  single    1.328  0.020  1.328
 EH0  C39  C38  single    1.504  0.020  1.504
 EH0  C38  C23  single    1.528  0.020  1.528
 EH0  O35  C34  double    1.208  0.020  1.208
 EH0  C23  C22  single    1.513  0.020  1.513
 EH0  C32  C33  aromatic  1.382  0.020  1.382
 EH0  C32  C31  aromatic  1.394  0.020  1.394
 EH0  C34  C31  single    1.482  0.020  1.482
 EH0  C34  O36  single    1.326  0.020  1.326
 EH0  F41  C19  single    1.334  0.020  1.334
 EH0  C33  C28  aromatic  1.394  0.020  1.394
 EH0  C31  C30  aromatic  1.392  0.020  1.392
 EH0  C22  O21  single    1.433  0.020  1.433
 EH0  O21  C18  single    1.348  0.020  1.348
 EH0  C19  C18  aromatic  1.389  0.020  1.389
 EH0  C19  C20  aromatic  1.380  0.020  1.380
 EH0  C28  C27  single    1.509  0.020  1.509
 EH0  C28  C29  aromatic  1.389  0.020  1.389
 EH0  CL9  C04  single    1.727  0.020  1.727
 EH0  C30  C29  aromatic  1.387  0.020  1.387
 EH0  C18  C17  aromatic  1.390  0.020  1.390
 EH0  C20  C15  aromatic  1.391  0.020  1.391
 EH0  C27  N25  single    1.442  0.020  1.442
 EH0  C04  C05  aromatic  1.378  0.020  1.378
 EH0  C04  C03  aromatic  1.397  0.020  1.397
 EH0  C05  C06  aromatic  1.393  0.020  1.393
 EH0  C17  F37  single    1.335  0.020  1.335
 EH0  C17  C16  aromatic  1.379  0.020  1.379
 EH0  C15  C16  aromatic  1.391  0.020  1.391
 EH0  C15  C11  single    1.469  0.020  1.469
 EH0  N25  C24  single    1.338  0.020  1.338
 EH0  C11  C12  aromatic  1.417  0.020  1.417
 EH0  C11  C10  aromatic  1.362  0.020  1.362
 EH0  O08  C03  single    1.333  0.020  1.333
 EH0  C03  C02  aromatic  1.390  0.020  1.390
 EH0  C06  C10  single    1.456  0.020  1.456
 EH0  C06  C01  aromatic  1.402  0.020  1.402
 EH0  C24  C12  single    1.498  0.020  1.498
 EH0  C24  O26  double    1.217  0.020  1.217
 EH0  C12  N13  aromatic  1.298  0.020  1.298
 EH0  C10  O14  aromatic  1.336  0.020  1.336
 EH0  N13  O14  aromatic  1.357  0.020  1.357
 EH0  C02  C01  aromatic  1.389  0.020  1.389
 EH0  C01  O07  single    1.337  0.020  1.337
 EH0  C20  H1   single    0.930  0.020  1.080
 EH0  C22  H2   single    0.970  0.020  1.090
 EH0  C22  H3   single    0.970  0.020  1.090
 EH0  C02  H4   single    0.930  0.020  1.080
 EH0  C05  H5   single    0.930  0.020  1.080
 EH0  O07  H6   single    0.850  0.020  0.980
 EH0  O08  H7   single    0.850  0.020  0.980
 EH0  C16  H8   single    0.930  0.020  1.080
 EH0  C23  H9   single    0.970  0.020  1.090
 EH0  C23  H10  single    0.970  0.020  1.090
 EH0  N25  H11  single    0.860  0.020  1.020
 EH0  C27  H12  single    0.970  0.020  1.090
 EH0  C27  H13  single    0.970  0.020  1.090
 EH0  C29  H14  single    0.930  0.020  1.080
 EH0  C30  H15  single    0.930  0.020  1.080
 EH0  C32  H16  single    0.930  0.020  1.080
 EH0  C33  H17  single    0.930  0.020  1.080
 EH0  O36  H18  single    0.850  0.020  0.980
 EH0  C38  H19  single    0.970  0.020  1.090
 EH0  C38  H20  single    0.970  0.020  1.090
 EH0  O40  H21  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
 EH0  O14  C10  C11  108.96  3.000
 EH0  O14  C10  C06  118.78  3.000
 EH0  C11  C10  C06  132.26  3.000
 EH0  C16  C15  C11  119.49  3.000
 EH0  C11  C15  C20  120.40  3.000
 EH0  C16  C15  C20  120.09  3.000
 EH0  F37  C17  C18  117.90  3.000
 EH0  F37  C17  C16  119.50  3.000
 EH0  C18  C17  C16  122.60  3.000
 EH0  H1   C20  C19  119.75  3.000
 EH0  H1   C20  C15  121.17  3.000
 EH0  C19  C20  C15  119.08  3.000
 EH0  H3   C22  H2   107.69  3.000
 EH0  H3   C22  C23  110.62  3.000
 EH0  H2   C22  C23  110.31  3.000
 EH0  H3   C22  O21  109.97  3.000
 EH0  H2   C22  O21  110.08  3.000
 EH0  C23  C22  O21  108.18  3.000
 EH0  C33  C28  C29  118.86  3.000
 EH0  C29  C28  C27  122.58  3.000
 EH0  C33  C28  C27  118.55  3.000
 EH0  O07  C01  C06  117.90  3.000
 EH0  O07  C01  C02  122.06  3.000
 EH0  C06  C01  C02  120.02  3.000
 EH0  H4   C02  C03  119.47  3.000
 EH0  H4   C02  C01  119.60  3.000
 EH0  C03  C02  C01  120.92  3.000
 EH0  O08  C03  C04  118.06  3.000
 EH0  O08  C03  C02  123.00  3.000
 EH0  C04  C03  C02  118.94  3.000
 EH0  CL9  C04  C05  120.45  3.000
 EH0  C05  C04  C03  120.24  3.000
 EH0  CL9  C04  C03  119.31  3.000
 EH0  H5   C05  C06  119.72  3.000
 EH0  H5   C05  C04  118.99  3.000
 EH0  C06  C05  C04  121.28  3.000
 EH0  C05  C06  C01  118.60  3.000
 EH0  C01  C06  C10  121.53  3.000
 EH0  C05  C06  C10  119.84  3.000
 EH0  H7   O08  C03  110.91  3.000
 EH0  C12  C11  C15  126.93  3.000
 EH0  C12  C11  C10  102.98  3.000
 EH0  C15  C11  C10  130.04  3.000
 EH0  N13  C12  C11  111.91  3.000
 EH0  N13  C12  C24  121.28  3.000
 EH0  C11  C12  C24  126.63  3.000
 EH0  O14  N13  C12  105.83  3.000
 EH0  N13  O14  C10  110.32  3.000
 EH0  H8   C16  C17  120.02  3.000
 EH0  H8   C16  C15  120.99  3.000
 EH0  C17  C16  C15  118.99  3.000
 EH0  O21  C18  C19  121.18  3.000
 EH0  C19  C18  C17  116.73  3.000
 EH0  O21  C18  C17  122.07  3.000
 EH0  F41  C19  C18  117.91  3.000
 EH0  C18  C19  C20  122.50  3.000
 EH0  F41  C19  C20  119.58  3.000
 EH0  C18  O21  C22  114.81  3.000
 EH0  H10  C23  H9   107.70  3.000
 EH0  H10  C23  C38  110.60  3.000
 EH0  H9   C23  C38  109.88  3.000
 EH0  H10  C23  C22  109.33  3.000
 EH0  H9   C23  C22  109.54  3.000
 EH0  C38  C23  C22  109.75  3.000
 EH0  H11  N25  C27  116.99  3.000
 EH0  H11  N25  C24  116.09  3.000
 EH0  C27  N25  C24  126.90  3.000
 EH0  H13  C27  H12  105.68  3.000
 EH0  H13  C27  N25  108.07  3.000
 EH0  H12  C27  N25  109.65  3.000
 EH0  H13  C27  C28  109.32  3.000
 EH0  H12  C27  C28  108.85  3.000
 EH0  N25  C27  C28  114.87  3.000
 EH0  H14  C29  C30  118.70  3.000
 EH0  H14  C29  C28  120.68  3.000
 EH0  C30  C29  C28  120.62  3.000
 EH0  H15  C30  C31  120.85  3.000
 EH0  H15  C30  C29  118.79  3.000
 EH0  C31  C30  C29  120.36  3.000
 EH0  C34  C31  C32  118.49  3.000
 EH0  C34  C31  C30  122.39  3.000
 EH0  C32  C31  C30  119.12  3.000
 EH0  H16  C32  C33  119.61  3.000
 EH0  H16  C32  C31  120.13  3.000
 EH0  C33  C32  C31  120.26  3.000
 EH0  H17  C33  C32  119.45  3.000
 EH0  H17  C33  C28  119.76  3.000
 EH0  C32  C33  C28  120.79  3.000
 EH0  O36  C34  O35  123.13  3.000
 EH0  O36  C34  C31  113.08  3.000
 EH0  O35  C34  C31  123.79  3.000
 EH0  H18  O36  C34  109.97  3.000
 EH0  H20  C38  H19  106.83  3.000
 EH0  H20  C38  C39  107.72  3.000
 EH0  H19  C38  C39  107.45  3.000
 EH0  H20  C38  C23  110.51  3.000
 EH0  H19  C38  C23  109.71  3.000
 EH0  C39  C38  C23  114.32  3.000
 EH0  O42  C39  O40  122.98  3.000
 EH0  O40  C39  C38  112.40  3.000
 EH0  O42  C39  C38  124.61  3.000
 EH0  H21  O40  C39  109.97  3.000
 EH0  O26  C24  N25  124.52  3.000
 EH0  O26  C24  C12  119.34  3.000
 EH0  N25  C24  C12  116.13  3.000
 EH0  H6   O07  C01  110.98  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
 EH0  CONST_03  N13  C12  C11  C10     0.00   0.0  0
 EH0  CONST_04  C04  C05  C06  C10   180.00   0.0  0
 EH0  CONST_05  C02  C01  C06  C10   180.00   0.0  0
 EH0  CONST_06  C12  N13  O14  C10     0.00   0.0  0
 EH0  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 EH0  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 EH0  CONST_09  N13  C12  C11  C15   180.00   0.0  0
 EH0  CONST_10  C06  C10  C11  C15     0.00   0.0  0
 EH0  CONST_11  O14  C10  C11  C15   180.00   0.0  0
 EH0  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 EH0  CONST_13  C20  C15  C16  C17     0.00   0.0  0
 EH0  CONST_14  C11  C15  C16  C17   180.00   0.0  0
 EH0  CONST_16  C31  C32  C33  C28     0.00   0.0  0
 EH0  CONST_17  C31  C30  C29  C28     0.00   0.0  0
 EH0  CONST_18  C04  C05  C06  C01     0.00   0.0  0
 EH0  CONST_21  C04  C03  C02  C01     0.00   0.0  0
 EH0  CONST_22  C05  C04  C03  C02     0.00   0.0  0
 EH0  CONST_23  C05  C06  C01  C02     0.00   0.0  0
 EH0  CONST_24  C06  C05  C04  C03     0.00   0.0  0
 EH0  CONST_25  C06  C01  C02  C03     0.00   0.0  0
 EH0  CONST_28  C12  C11  C10  C06   180.00   0.0  0
 EH0  CONST_29  N13  O14  C10  C06   180.00   0.0  0
 EH0  CONST_30  C19  C20  C15  C11   180.00   0.0  0
 EH0  CONST_31  O14  N13  C12  C11     0.00   0.0  0
 EH0  CONST_32  N13  O14  C10  C11     0.00   0.0  0
 EH0  CONST_34  O14  C10  C11  C12     0.00   0.0  0
 EH0  CONST_35  C19  C18  C17  C16     0.00   0.0  0
 EH0  CONST_36  C19  C20  C15  C16     0.00   0.0  0
 EH0  CONST_37  C32  C33  C28  C29     0.00   0.0  0
 EH0  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 EH0  CONST_39  C33  C32  C31  C30     0.00   0.0  0
 EH0  CONST_40  C33  C28  C29  C30     0.00   0.0  0
 EH0  CONST_41  C24  C12  C11  C10   180.00   0.0  0
 EH0  CONST_42  O07  C01  C06  C10     0.00   0.0  0
 EH0  CONST_43  F41  C19  C20  C15   180.00   0.0  0
 EH0  CONST_44  F37  C17  C16  C15   180.00   0.0  0
 EH0  CONST_45  C24  C12  C11  C15     0.00   0.0  0
 EH0  CONST_46  F41  C19  C18  C17   180.00   0.0  0
 EH0  CONST_47  O21  C18  C19  C20   180.00   0.0  0
 EH0  CONST_48  O14  N13  C12  C24   180.00   0.0  0
 EH0  CONST_49  O08  C03  C02  C01   180.00   0.0  0
 EH0  CONST_50  CL9  C04  C03  C02   180.00   0.0  0
 EH0  CONST_51  O07  C01  C02  C03   180.00   0.0  0
 EH0  CONST_52  O08  C03  C04  C05   180.00   0.0  0
 EH0  CONST_53  O07  C01  C06  C05   180.00   0.0  0
 EH0  CONST_54  CL9  C04  C05  C06   180.00   0.0  0
 EH0  CONST_55  O21  C18  C17  C16   180.00   0.0  0
 EH0  CONST_56  F37  C17  C18  C19   180.00   0.0  0
 EH0  CONST_57  C32  C33  C28  C27   180.00   0.0  0
 EH0  CONST_58  C30  C29  C28  C27   180.00   0.0  0
 EH0  CONST_59  C34  C31  C30  C29   180.00   0.0  0
 EH0  CONST_60  C34  C31  C32  C33   180.00   0.0  0
 EH0  CONST_61  H5   C05  C06  C10     0.00   0.0  0
 EH0  CONST_62  H8   C16  C15  C20   180.00   0.0  0
 EH0  CONST_63  H16  C32  C33  C28   180.00   0.0  0
 EH0  CONST_64  H15  C30  C29  C28   180.00   0.0  0
 EH0  CONST_65  H4   C02  C03  C04   180.00   0.0  0
 EH0  CONST_66  H1   C20  C15  C11     0.00   0.0  0
 EH0  CONST_67  H17  C33  C28  C29   180.00   0.0  0
 EH0  CONST_68  H14  C29  C30  C31   180.00   0.0  0
 EH0  CONST_69  C27  N25  C24  C12     0.00   0.0  0
 EH0  CONST_70  H11  N25  C24  C12   180.00   0.0  0
 EH0  CONST_71  H18  O36  C34  C31   180.00   0.0  0
 EH0  CONST_72  C27  N25  C24  O26   180.00   0.0  0
 EH0  CONST_73  H21  O40  C39  C38   180.00   0.0  0
 EH0  Var_01    C19  C18  O21  C22   -94.04  30.0  2
 EH0  Var_02    N25  C24  C12  C11    90.36  30.0  2
 EH0  Var_03    C33  C28  C27  N25   159.36  30.0  2
 EH0  Var_04    O35  C34  C31  C30  -179.83  30.0  2
 EH0  Var_05    C28  C27  N25  C24    98.20  30.0  2
 EH0  Var_06    C23  C22  O21  C18   172.32  30.0  2
 EH0  Var_07    C39  C38  C23  C22  -178.46  30.0  2
 EH0  Var_08    C38  C23  C22  O21   177.94  30.0  1
 EH0  Var_09    O42  C39  C38  C23   131.93  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
 EH0  plan-1  C10  0.020
 EH0  plan-1  C15  0.020
 EH0  plan-1  C06  0.020
 EH0  plan-1  C11  0.020
 EH0  plan-1  C12  0.020
 EH0  plan-1  N13  0.020
 EH0  plan-1  O14  0.020
 EH0  plan-1  C24  0.020
 EH0  plan-2  C10  0.020
 EH0  plan-2  C01  0.020
 EH0  plan-2  C02  0.020
 EH0  plan-2  C03  0.020
 EH0  plan-2  C04  0.020
 EH0  plan-2  C05  0.020
 EH0  plan-2  C06  0.020
 EH0  plan-2  O08  0.020
 EH0  plan-2  CL9  0.020
 EH0  plan-2  H4   0.020
 EH0  plan-2  H5   0.020
 EH0  plan-2  O07  0.020
 EH0  plan-3  C15  0.020
 EH0  plan-3  C17  0.020
 EH0  plan-3  C20  0.020
 EH0  plan-3  C11  0.020
 EH0  plan-3  C16  0.020
 EH0  plan-3  C18  0.020
 EH0  plan-3  C19  0.020
 EH0  plan-3  O21  0.020
 EH0  plan-3  F37  0.020
 EH0  plan-3  F41  0.020
 EH0  plan-3  H1   0.020
 EH0  plan-3  H8   0.020
 EH0  plan-4  C28  0.020
 EH0  plan-4  C27  0.020
 EH0  plan-4  C29  0.020
 EH0  plan-4  C30  0.020
 EH0  plan-4  C31  0.020
 EH0  plan-4  C32  0.020
 EH0  plan-4  C33  0.020
 EH0  plan-4  C34  0.020
 EH0  plan-4  H14  0.020
 EH0  plan-4  H15  0.020
 EH0  plan-4  H16  0.020
 EH0  plan-4  H17  0.020
 EH0  plan-5  C12  0.020
 EH0  plan-5  N25  0.020
 EH0  plan-5  O26  0.020
 EH0  plan-5  C27  0.020
 EH0  plan-5  H11  0.020
 EH0  plan-5  C24  0.020
 EH0  plan-6  C31  0.020
 EH0  plan-6  C34  0.020
 EH0  plan-6  O35  0.020
 EH0  plan-6  O36  0.020
 EH0  plan-6  H18  0.020
 EH0  plan-7  C38  0.020
 EH0  plan-7  C39  0.020
 EH0  plan-7  O40  0.020
 EH0  plan-7  O42  0.020
 EH0  plan-7  H21  0.020

