# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 09:52:43 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
#
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
 9IF  9IF  "2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  54  34  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9IF
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
 9IF  C11  C  C     0   0.620  12.3711  37.9654  -0.3185
 9IF  C13  C  C     0   0.533  13.3346  39.5179  -2.8490
 9IF  C14  C  CR6   0   0.288  10.5017  30.4294   2.9512
 9IF  C16  C  CR16  0  -0.322  12.1916  29.1768   4.0963
 9IF  C17  C  CR6   0   0.324  12.2831  28.3263   3.0057
 9IF  C18  C  CR16  0  -0.303  11.4810  28.5197   1.8874
 9IF  C19  C  CR16  0  -0.289  10.5883  29.5784   1.8594
 9IF  C21  C  CR16  0  -0.327  14.6914  28.2226   1.4836
 9IF  C22  C  CR16  0  -0.244  15.7041  28.0055   0.5585
 9IF  C23  C  CR16  0  -0.267  16.1458  26.7204   0.2759
 9IF  C24  C  CR16  0  -0.246  15.5645  25.6419   0.9307
 9IF  C25  C  CR16  0  -0.328  14.5473  25.8415   1.8519
 9IF  C1   C  CH3   0  -0.415  14.8100  33.7802  -0.0686
 9IF  C2   C  CR6   0   0.463  12.6924  34.5044   0.6726
 9IF  O1   O  O     0  -0.532  11.5837  38.9220  -0.2655
 9IF  C3   C  CR66  0  -0.024  11.4508  34.1828   1.3243
 9IF  C4   C  CR16  0  -0.404  11.1823  32.9041   1.8398
 9IF  N1   N  N     0  -0.499  12.9446  35.6653   0.1806
 9IF  C5   C  CR6   0   0.396   9.9633  32.6582   2.4294
 9IF  C6   C  CR16  0  -0.303   8.9975  33.6772   2.5309
 9IF  N2   N  NH1   0  -0.641  13.5733  38.0594  -0.8918
 9IF  C7   C  CR16  0  -0.276   9.2580  34.9259   2.0389
 9IF  C8   C  CR66  0   0.089  10.4910  35.2075   1.4185
 9IF  C9   C  CR6   0   0.309  10.7986  36.4909   0.8741
 9IF  C10  C  CR6   0  -0.101  12.0227  36.6617   0.2685
 9IF  C12  C  CH2   0  -0.426  14.0218  39.2614  -1.5224
 9IF  O2   O  OH1   0  -0.590  13.6727  40.7096  -3.3227
 9IF  C15  C  CR16  0  -0.292  11.2931  30.2337   4.0701
 9IF  C20  C  CR6   0   0.350  14.1148  27.1331   2.1267
 9IF  O3   O  O     0  -0.424  12.6006  38.7479  -3.4064
 9IF  O4   O  OH1   0  -0.618   9.8838  37.4499   0.9744
 9IF  O5   O  O2    0  -0.506   9.5921  31.4604   2.9412
 9IF  O7   O  O2    0  -0.509  13.1438  27.2661   3.0784
 9IF  H1   H  HCR6  0   0.277  12.8178  29.0145   4.9640
 9IF  H2   H  HCR6  0   0.285  11.5459  27.8477   1.0410
 9IF  H3   H  HCR6  0   0.282   9.9581  29.7369   0.9936
 9IF  H5   H  HCR6  0   0.260  16.1516  28.8556   0.0599
 9IF  H6   H  HCR6  0   0.255  16.9356  26.5608  -0.4458
 9IF  H7   H  HCR6  0   0.259  15.8976  24.6340   0.7200
 9IF  H8   H  HCR6  0   0.267  14.0894  25.0017   2.3592
 9IF  H9   H  HCH3  0   0.249  15.3756  32.8530  -0.0323
 9IF  H10  H  HCH3  0   0.230  14.6485  34.0659  -1.1092
 9IF  H11  H  HCH3  0   0.230  15.3773  34.5698   0.4265
 9IF  H12  H  HCR6  0   0.287  11.9313  32.1290   1.7603
 9IF  H13  H  HCR6  0   0.282   8.0474  33.4616   3.0028
 9IF  H14  H  HNH1  0   0.416  14.1417  37.2271  -0.9323
 9IF  H15  H  HCR6  0   0.271   8.5055  35.6969   2.1280
 9IF  H16  H  HCH2  0   0.315  15.0957  39.1812  -1.6996
 9IF  H17  H  HCH2  0   0.291  13.8795  40.1263  -0.8710
 9IF  H18  H  HOH1  0   0.482  13.2527  40.8621  -4.1829
 9IF  H19  H  HCR6  0   0.280  11.2148  30.9027   4.9174
 9IF  H20  H  HOH1  0   0.479  10.2715  38.2528   0.5437
 9IF  O6   O  O2    0  -0.465  13.5854  33.5169   0.5986
 9IF  H4   H  HCR6  0   0.278  14.3659  29.2329   1.6976

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
 9IF  O3   C13  double    1.201  0.020  1.201
 9IF  O2   C13  single    1.326  0.020  1.326
 9IF  C13  C12  single    1.516  0.020  1.516
 9IF  C12  N2   single    1.430  0.020  1.430
 9IF  N2   C11  single    1.335  0.020  1.335
 9IF  O1   C11  double    1.240  0.020  1.240
 9IF  C11  C10  single    1.472  0.020  1.472
 9IF  C10  N1   aromatic  1.360  0.020  1.360
 9IF  C10  C9   aromatic  1.376  0.020  1.376
 9IF  N1   C2   aromatic  1.286  0.020  1.286
 9IF  C24  C23  aromatic  1.389  0.020  1.389
 9IF  C24  C25  aromatic  1.387  0.020  1.387
 9IF  C23  C22  aromatic  1.388  0.020  1.388
 9IF  C1   O6   single    1.419  0.020  1.419
 9IF  O4   C9   single    1.329  0.020  1.329
 9IF  C9   C8   aromatic  1.428  0.020  1.428
 9IF  C2   O6   single    1.333  0.020  1.333
 9IF  C2   C3   aromatic  1.439  0.020  1.439
 9IF  C25  C20  aromatic  1.390  0.020  1.390
 9IF  C22  C21  aromatic  1.389  0.020  1.389
 9IF  C8   C3   aromatic  1.407  0.020  1.407
 9IF  C8   C7   aromatic  1.409  0.020  1.409
 9IF  C3   C4   aromatic  1.405  0.020  1.405
 9IF  C18  C19  aromatic  1.385  0.020  1.385
 9IF  C18  C17  aromatic  1.390  0.020  1.390
 9IF  C20  C21  aromatic  1.390  0.020  1.390
 9IF  C20  O7   single    1.366  0.020  1.366
 9IF  C7   C6   aromatic  1.367  0.020  1.367
 9IF  C4   C5   aromatic  1.376  0.020  1.376
 9IF  C19  C14  aromatic  1.387  0.020  1.387
 9IF  C6   C5   aromatic  1.408  0.020  1.408
 9IF  C5   O5   single    1.354  0.020  1.354
 9IF  O7   C17  single    1.367  0.020  1.367
 9IF  C17  C16  aromatic  1.386  0.020  1.386
 9IF  C14  O5   single    1.375  0.020  1.375
 9IF  C14  C15  aromatic  1.384  0.020  1.384
 9IF  C16  C15  aromatic  1.387  0.020  1.387
 9IF  C16  H1   single    0.930  0.020  1.080
 9IF  C18  H2   single    0.930  0.020  1.080
 9IF  C19  H3   single    0.930  0.020  1.080
 9IF  C21  H4   single    0.930  0.020  1.080
 9IF  C22  H5   single    0.930  0.020  1.080
 9IF  C23  H6   single    0.930  0.020  1.080
 9IF  C24  H7   single    0.930  0.020  1.080
 9IF  C25  H8   single    0.930  0.020  1.080
 9IF  C1   H9   single    0.970  0.020  1.090
 9IF  C1   H10  single    0.970  0.020  1.090
 9IF  C1   H11  single    0.970  0.020  1.090
 9IF  C4   H12  single    0.930  0.020  1.080
 9IF  C6   H13  single    0.930  0.020  1.080
 9IF  N2   H14  single    0.860  0.020  1.020
 9IF  C7   H15  single    0.930  0.020  1.080
 9IF  C12  H16  single    0.970  0.020  1.090
 9IF  C12  H17  single    0.970  0.020  1.090
 9IF  O2   H18  single    0.850  0.020  0.980
 9IF  C15  H19  single    0.930  0.020  1.080
 9IF  O4   H20  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
 9IF  C10  C11  N2   116.54  3.000
 9IF  C10  C11  O1   121.07  3.000
 9IF  N2   C11  O1   122.39  3.000
 9IF  O3   C13  O2   124.48  3.000
 9IF  O2   C13  C12  110.43  3.000
 9IF  O3   C13  C12  125.08  3.000
 9IF  O5   C14  C15  119.35  3.000
 9IF  C15  C14  C19  120.92  3.000
 9IF  O5   C14  C19  119.71  3.000
 9IF  H1   C16  C15  120.27  3.000
 9IF  H1   C16  C17  120.04  3.000
 9IF  C15  C16  C17  119.69  3.000
 9IF  O7   C17  C18  120.93  3.000
 9IF  O7   C17  C16  118.39  3.000
 9IF  C18  C17  C16  120.64  3.000
 9IF  H2   C18  C19  119.82  3.000
 9IF  H2   C18  C17  120.54  3.000
 9IF  C19  C18  C17  119.64  3.000
 9IF  H3   C19  C18  120.21  3.000
 9IF  H3   C19  C14  120.23  3.000
 9IF  C18  C19  C14  119.56  3.000
 9IF  H4   C21  C20  121.00  3.000
 9IF  H4   C21  C22  119.79  3.000
 9IF  C20  C21  C22  119.21  3.000
 9IF  H5   C22  C23  120.12  3.000
 9IF  H5   C22  C21  119.05  3.000
 9IF  C23  C22  C21  120.83  3.000
 9IF  H6   C23  C24  120.36  3.000
 9IF  H6   C23  C22  120.32  3.000
 9IF  C24  C23  C22  119.32  3.000
 9IF  H7   C24  C25  119.28  3.000
 9IF  H7   C24  C23  120.16  3.000
 9IF  C25  C24  C23  120.55  3.000
 9IF  H8   C25  C20  119.78  3.000
 9IF  H8   C25  C24  120.65  3.000
 9IF  C20  C25  C24  119.56  3.000
 9IF  H11  C1   H10  108.68  3.000
 9IF  H11  C1   H9   109.37  3.000
 9IF  H10  C1   H9   109.41  3.000
 9IF  H11  C1   O6   111.69  3.000
 9IF  H10  C1   O6   111.67  3.000
 9IF  H9   C1   O6   105.96  3.000
 9IF  O6   C2   N1   121.07  3.000
 9IF  O6   C2   C3   115.95  3.000
 9IF  N1   C2   C3   122.98  3.000
 9IF  C8   C3   C4   120.53  3.000
 9IF  C4   C3   C2   122.32  3.000
 9IF  C8   C3   C2   117.14  3.000
 9IF  H12  C4   C5   121.14  3.000
 9IF  H12  C4   C3   119.57  3.000
 9IF  C5   C4   C3   119.29  3.000
 9IF  C10  N1   C2   120.25  3.000
 9IF  O5   C5   C6   115.14  3.000
 9IF  O5   C5   C4   124.24  3.000
 9IF  C6   C5   C4   120.61  3.000
 9IF  H13  C6   C7   120.40  3.000
 9IF  H13  C6   C5   119.31  3.000
 9IF  C7   C6   C5   120.30  3.000
 9IF  H14  N2   C12  119.95  3.000
 9IF  H14  N2   C11  117.81  3.000
 9IF  C12  N2   C11  122.08  3.000
 9IF  H15  C7   C8   120.20  3.000
 9IF  H15  C7   C6   119.28  3.000
 9IF  C8   C7   C6   120.52  3.000
 9IF  C9   C8   C7   122.43  3.000
 9IF  C7   C8   C3   118.74  3.000
 9IF  C9   C8   C3   118.83  3.000
 9IF  O4   C9   C10  123.76  3.000
 9IF  O4   C9   C8   118.14  3.000
 9IF  C10  C9   C8   118.10  3.000
 9IF  C9   C10  N1   122.70  3.000
 9IF  C9   C10  C11  119.74  3.000
 9IF  N1   C10  C11  117.56  3.000
 9IF  H17  C12  H16  106.46  3.000
 9IF  H17  C12  N2   111.22  3.000
 9IF  H16  C12  N2   108.58  3.000
 9IF  H17  C12  C13  109.20  3.000
 9IF  H16  C12  C13  108.45  3.000
 9IF  N2   C12  C13  112.71  3.000
 9IF  H18  O2   C13  110.36  3.000
 9IF  H19  C15  C16  120.19  3.000
 9IF  H19  C15  C14  120.26  3.000
 9IF  C16  C15  C14  119.55  3.000
 9IF  O7   C20  C25  116.71  3.000
 9IF  O7   C20  C21  122.73  3.000
 9IF  C25  C20  C21  120.52  3.000
 9IF  H20  O4   C9   106.42  3.000
 9IF  C5   O5   C14  118.98  3.000
 9IF  C20  O7   C17  119.06  3.000
 9IF  C2   O6   C1   117.81  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
 9IF  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 9IF  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 9IF  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 9IF  CONST_04  C19  C14  C15  C16     0.00   0.0  0
 9IF  CONST_05  C15  C14  C19  C18     0.00   0.0  0
 9IF  CONST_06  C15  C16  C17  C18     0.00   0.0  0
 9IF  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 9IF  CONST_08  C24  C25  C20  C21     0.00   0.0  0
 9IF  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 9IF  CONST_10  C25  C20  C21  C22     0.00   0.0  0
 9IF  CONST_11  C20  C25  C24  C23     0.00   0.0  0
 9IF  CONST_12  C20  C21  C22  C23     0.00   0.0  0
 9IF  CONST_13  C9   C10  N1   C2      0.00   0.0  0
 9IF  CONST_14  C9   C8   C3   C2      0.00   0.0  0
 9IF  CONST_15  C7   C8   C3   C2    180.00   0.0  0
 9IF  CONST_16  C5   C4   C3   C2    180.00   0.0  0
 9IF  CONST_17  C10  N1   C2   C3      0.00   0.0  0
 9IF  CONST_18  C10  C9   C8   C3      0.00   0.0  0
 9IF  CONST_19  C6   C7   C8   C3      0.00   0.0  0
 9IF  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 9IF  CONST_21  N1   C2   C3   C4    180.00   0.0  0
 9IF  CONST_22  C9   C8   C3   C4    180.00   0.0  0
 9IF  CONST_23  C7   C8   C3   C4      0.00   0.0  0
 9IF  CONST_24  C7   C6   C5   C4      0.00   0.0  0
 9IF  CONST_25  C8   C9   C10  N1      0.00   0.0  0
 9IF  CONST_26  C8   C3   C2   N1      0.00   0.0  0
 9IF  CONST_27  C8   C3   C4   C5      0.00   0.0  0
 9IF  CONST_28  C8   C7   C6   C5      0.00   0.0  0
 9IF  CONST_29  C9   C8   C7   C6    180.00   0.0  0
 9IF  CONST_30  C10  C9   C8   C7    180.00   0.0  0
 9IF  CONST_31  C2   N1   C10  C11   180.00   0.0  0
 9IF  CONST_32  C8   C9   C10  C11   180.00   0.0  0
 9IF  CONST_33  O5   C14  C15  C16   180.00   0.0  0
 9IF  CONST_34  O5   C14  C19  C18   180.00   0.0  0
 9IF  CONST_35  O7   C17  C18  C19   180.00   0.0  0
 9IF  CONST_36  O7   C20  C21  C22   180.00   0.0  0
 9IF  CONST_37  O7   C20  C25  C24   180.00   0.0  0
 9IF  CONST_38  O4   C9   C8   C3    180.00   0.0  0
 9IF  CONST_39  O5   C5   C4   C3    180.00   0.0  0
 9IF  CONST_40  O6   C2   C3   C4      0.00   0.0  0
 9IF  CONST_41  O4   C9   C10  N1    180.00   0.0  0
 9IF  CONST_42  O4   C9   C8   C7      0.00   0.0  0
 9IF  CONST_43  O5   C5   C6   C7    180.00   0.0  0
 9IF  CONST_44  O6   C2   C3   C8    180.00   0.0  0
 9IF  CONST_45  O6   C2   N1   C10   180.00   0.0  0
 9IF  CONST_46  O7   C17  C16  C15   180.00   0.0  0
 9IF  CONST_47  H2   C18  C19  C14   180.00   0.0  0
 9IF  CONST_48  H1   C16  C15  C14   180.00   0.0  0
 9IF  CONST_49  H2   C18  C17  C16   180.00   0.0  0
 9IF  CONST_50  H3   C19  C18  C17   180.00   0.0  0
 9IF  CONST_51  H19  C15  C16  C17   180.00   0.0  0
 9IF  CONST_52  H1   C16  C17  C18   180.00   0.0  0
 9IF  CONST_53  H19  C15  C14  C19   180.00   0.0  0
 9IF  CONST_54  H6   C23  C22  C21   180.00   0.0  0
 9IF  CONST_55  H8   C25  C20  C21   180.00   0.0  0
 9IF  CONST_56  H7   C24  C23  C22   180.00   0.0  0
 9IF  CONST_57  H8   C25  C24  C23   180.00   0.0  0
 9IF  CONST_58  H4   C21  C22  C23   180.00   0.0  0
 9IF  CONST_59  H5   C22  C23  C24   180.00   0.0  0
 9IF  CONST_60  H6   C23  C24  C25   180.00   0.0  0
 9IF  CONST_61  H4   C21  C20  C25   180.00   0.0  0
 9IF  CONST_62  H12  C4   C3   C2      0.00   0.0  0
 9IF  CONST_63  H15  C7   C8   C3    180.00   0.0  0
 9IF  CONST_64  H13  C6   C5   C4    180.00   0.0  0
 9IF  CONST_65  H15  C7   C6   C5    180.00   0.0  0
 9IF  CONST_66  H12  C4   C5   C6    180.00   0.0  0
 9IF  CONST_67  H12  C4   C3   C8    180.00   0.0  0
 9IF  CONST_68  H13  C6   C7   C8    180.00   0.0  0
 9IF  CONST_69  H15  C7   C8   C9      0.00   0.0  0
 9IF  CONST_70  H3   C19  C14  C15   180.00   0.0  0
 9IF  CONST_71  H7   C24  C25  C20   180.00   0.0  0
 9IF  CONST_72  H5   C22  C21  C20   180.00   0.0  0
 9IF  CONST_73  C12  N2   C11  C10   180.00   0.0  0
 9IF  CONST_74  H14  N2   C11  C10     0.00   0.0  0
 9IF  CONST_75  C12  N2   C11  O1      0.00   0.0  0
 9IF  CONST_76  H14  N2   C11  O1    180.00   0.0  0
 9IF  CONST_77  H18  O2   C13  C12   180.00   0.0  0
 9IF  CONST_78  H18  O2   C13  O3      0.00   0.0  0
 9IF  Var_01    C4   C5   O5   C14     3.84  30.0  1
 9IF  Var_02    C6   C5   O5   C14  -176.42  30.0  1
 9IF  Var_03    C20  O7   C17  C16  -123.45  30.0  2
 9IF  Var_04    C25  C20  O7   C17  -151.73  30.0  2
 9IF  Var_05    C21  C20  O7   C17    30.47  30.0  2
 9IF  Var_06    C20  O7   C17  C18    58.97  30.0  2
 9IF  Var_07    C5   O5   C14  C19   -89.08  30.0  2
 9IF  Var_08    C15  C14  O5   C5     92.72  30.0  2
 9IF  Var_09    N1   C2   O6   C1     -1.46  30.0  1
 9IF  Var_10    C3   C2   O6   C1    178.32  30.0  1
 9IF  Var_11    N1   C10  C11  O1   -179.40  30.0  2
 9IF  Var_12    C9   C10  C11  O1      0.74  30.0  2
 9IF  Var_13    N2   C11  C10  N1     -0.02  30.0  2
 9IF  Var_14    C9   C10  C11  N2   -179.87  30.0  2
 9IF  Var_15    H9   C1   O6   C2   -178.94  30.0  3
 9IF  Var_16    H10  C1   O6   C2    -59.89  30.0  3
 9IF  Var_17    H11  C1   O6   C2     62.04  30.0  3
 9IF  Var_18    C13  C12  N2   C11   -73.23  30.0  1
 9IF  Var_19    O3   C13  C12  N2     -7.74  30.0  1
 9IF  Var_20    O2   C13  C12  N2    173.18  30.0  1
 9IF  Var_21    H16  C12  N2   C11   166.60  30.0  1
 9IF  Var_22    H17  C12  N2   C11    49.78  30.0  1
 9IF  Var_23    H14  N2   C12  C13   102.08  30.0  3
 9IF  Var_24    H16  C12  C13  O2    -66.58  30.0  3
 9IF  Var_25    H17  C12  C13  O2     49.04  30.0  3
 9IF  Var_26    H16  C12  C13  O3    112.50  30.0  3
 9IF  Var_27    H17  C12  C13  O3   -131.88  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
 9IF  plan-1  C14  0.020
 9IF  plan-1  C16  0.020
 9IF  plan-1  C17  0.020
 9IF  plan-1  C18  0.020
 9IF  plan-1  C19  0.020
 9IF  plan-1  C15  0.020
 9IF  plan-1  O5   0.020
 9IF  plan-1  O7   0.020
 9IF  plan-1  H1   0.020
 9IF  plan-1  H2   0.020
 9IF  plan-1  H3   0.020
 9IF  plan-1  H19  0.020
 9IF  plan-2  C21  0.020
 9IF  plan-2  C22  0.020
 9IF  plan-2  C23  0.020
 9IF  plan-2  C24  0.020
 9IF  plan-2  C25  0.020
 9IF  plan-2  C20  0.020
 9IF  plan-2  O7   0.020
 9IF  plan-2  H5   0.020
 9IF  plan-2  H6   0.020
 9IF  plan-2  H7   0.020
 9IF  plan-2  H8   0.020
 9IF  plan-2  H4   0.020
 9IF  plan-3  C11  0.020
 9IF  plan-3  C2   0.020
 9IF  plan-3  C3   0.020
 9IF  plan-3  C4   0.020
 9IF  plan-3  N1   0.020
 9IF  plan-3  C5   0.020
 9IF  plan-3  C6   0.020
 9IF  plan-3  C7   0.020
 9IF  plan-3  C8   0.020
 9IF  plan-3  C9   0.020
 9IF  plan-3  C10  0.020
 9IF  plan-3  O4   0.020
 9IF  plan-3  O5   0.020
 9IF  plan-3  H12  0.020
 9IF  plan-3  H13  0.020
 9IF  plan-3  H15  0.020
 9IF  plan-3  O6   0.020
 9IF  plan-4  C11  0.020
 9IF  plan-4  O1   0.020
 9IF  plan-4  N2   0.020
 9IF  plan-4  C10  0.020
 9IF  plan-4  C12  0.020
 9IF  plan-4  H14  0.020
 9IF  plan-5  C13  0.020
 9IF  plan-5  C12  0.020
 9IF  plan-5  O2   0.020
 9IF  plan-5  O3   0.020
 9IF  plan-5  H18  0.020

