# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 16:40:33 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
#
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
 9J1  9J1  N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide  ligand  63  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9J1
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
 9J1  N1   N  NR6   0  -0.524  -3.4388   0.4778   1.4073
 9J1  C2   C  CR6   0   0.368  -1.6007  -2.6013  -0.4966
 9J1  N2   N  NR16  0  -0.737  -3.6221   2.3263   0.0278
 9J1  N3   N  NT    0  -0.575   3.0731  -1.2224   1.0984
 9J1  C4   C  CR16  0  -0.312  -0.6828  -3.3018  -2.6241
 9J1  N4   N  NS    0  -0.252   2.6587   6.2893  -0.0002
 9J1  C6   C  CR16  0  -0.246  -1.7054  -4.9118  -1.1743
 9J1  C7   C  CH2   0  -0.198  -2.4790  -1.7867   1.5474
 9J1  C9   C  CR6   0   0.743  -2.8168   1.5788   0.8532
 9J1  C1   C  CR16  0  -0.385  -1.9685  -3.9168  -0.2381
 9J1  C3   C  CR6   0   0.221  -0.9453  -2.3090  -1.7011
 9J1  C5   C  CR16  0  -0.280  -1.0714  -4.6123  -2.3676
 9J1  O1   O  O2    0  -0.505  -0.6046  -1.0164  -1.9965
 9J1  O2   O  O2    0  -0.451  -1.8098  -1.5601   0.3259
 9J1  C8   C  CH2   0  -0.359  -2.6723  -0.4506   2.2296
 9J1  C10  C  CR6   0   0.565  -4.9563   2.1232  -0.2863
 9J1  C11  C  CR16  0  -0.509  -5.5260   0.9664   0.3586
 9J1  C12  C  CR16  0   0.102  -4.7525   0.2137   1.1580
 9J1  C13  C  CR6   0   0.355   0.3283  -0.3738  -1.2390
 9J1  C14  C  CR6   0  -0.024   0.3677   0.9980  -1.3094
 9J1  C15  C  CR66  0   0.131   1.3764   1.6687  -0.5634
 9J1  C16  C  CR66  0   0.121   2.2883   0.9469   0.2545
 9J1  C17  C  CR6   0   0.276   2.1937  -0.4645   0.2836
 9J1  C18  C  CR16  0  -0.350   1.2427  -1.1038  -0.4548
 9J1  C19  C  CR16  0  -0.339   1.5014   3.0744  -0.6071
 9J1  C20  C  CR6   0   0.018   2.4670   3.7201   0.1278
 9J1  C21  C  CR16  0  -0.257   3.3602   3.0009   0.9539
 9J1  C22  C  CR16  0  -0.311   3.2626   1.6418   1.0068
 9J1  O3   O  O     0  -0.459  -1.6660   1.8822   1.0747
 9J1  O4   O  O     0  -0.467  -5.5400   2.8851  -1.0355
 9J1  C23  C  CSP   0   0.052   2.5683   5.1417   0.0554
 9J1  C24  C  CH3   0  -0.751  -0.6079   1.7628  -2.1517
 9J1  C25  C  C     0   0.538   4.2955  -1.5492   0.5971
 9J1  O5   O  O     0  -0.480   4.6279  -1.2111  -0.5269
 9J1  C26  C  CH2   0  -0.587   5.2004  -2.3416   1.5121
 9J1  C27  C  CH3   0  -0.545   2.6237  -1.6015   2.4304
 9J1  C28  C  CH3   0  -0.654   6.5558  -2.6461   0.8992
 9J1  H1   H  HNR6  0   0.423  -3.1805   3.1432  -0.3751
 9J1  H2   H  HCR6  0   0.273  -0.1765  -3.0428  -3.5455
 9J1  H3   H  HCR6  0   0.264  -2.0045  -5.9283  -0.9561
 9J1  H4   H  HCH2  0   0.238  -3.4447  -2.2748   1.3743
 9J1  H5   H  HCH2  0   0.258  -1.8966  -2.4366   2.2091
 9J1  H6   H  HCR6  0   0.288  -2.4645  -4.1859   0.6846
 9J1  H7   H  HCR6  0   0.261  -0.8682  -5.3878  -3.0932
 9J1  H8   H  HCH2  0   0.293  -1.7149   0.0066   2.4614
 9J1  H9   H  HCH2  0   0.291  -3.1979  -0.6127   3.1713
 9J1  H10  H  HCR6  0   0.292  -6.5632   0.7170   0.1991
 9J1  H11  H  HCR6  0   0.323  -5.1521  -0.6572   1.6595
 9J1  H12  H  HCR6  0   0.285   1.2053  -2.1859  -0.4336
 9J1  H13  H  HCR6  0   0.276   0.8377   3.6596  -1.2268
 9J1  H14  H  HCR6  0   0.278   4.1105   3.5263   1.5278
 9J1  H15  H  HCR6  0   0.258   3.9441   1.0880   1.6384
 9J1  H16  H  HCH3  0   0.243  -0.9409   2.6680  -1.6480
 9J1  H17  H  HCH3  0   0.258  -0.1612   2.0653  -3.1014
 9J1  H18  H  HCH3  0   0.262  -1.4945   1.1770  -2.3778
 9J1  H19  H  HCH2  0   0.267   5.3256  -1.7921   2.4501
 9J1  H20  H  HCH2  0   0.270   4.6961  -3.2717   1.7909
 9J1  H21  H  HCH3  0   0.254   3.2067  -1.1131   3.2128
 9J1  H22  H  HCH3  0   0.264   1.5871  -1.2984   2.5474
 9J1  H23  H  HCH3  0   0.258   2.6738  -2.6798   2.5795
 9J1  H24  H  HCH3  0   0.228   6.4650  -3.2529  -0.0009
 9J1  H25  H  HCH3  0   0.228   7.0941  -1.7360   0.6376
 9J1  H26  H  HCH3  0   0.234   7.1655  -3.1994   1.6126

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
 9J1  O3   C9   double    1.211  0.020  1.211
 9J1  C8   C7   single    1.513  0.020  1.513
 9J1  C8   N1   single    1.458  0.020  1.458
 9J1  C9   N1   single    1.381  0.020  1.381
 9J1  C9   N2   single    1.374  0.020  1.374
 9J1  C7   O2   single    1.411  0.020  1.411
 9J1  N1   C12  single    1.363  0.020  1.363
 9J1  N2   C10  single    1.386  0.020  1.386
 9J1  C12  C11  double    1.343  0.020  1.343
 9J1  O2   C2   single    1.343  0.020  1.343
 9J1  C10  C11  single    1.442  0.020  1.442
 9J1  C10  O4   double    1.218  0.020  1.218
 9J1  C1   C2   aromatic  1.390  0.020  1.390
 9J1  C1   C6   aromatic  1.391  0.020  1.391
 9J1  C2   C3   aromatic  1.402  0.020  1.402
 9J1  C6   C5   aromatic  1.384  0.020  1.384
 9J1  C3   O1   single    1.369  0.020  1.369
 9J1  C3   C4   aromatic  1.381  0.020  1.381
 9J1  O1   C13  single    1.363  0.020  1.363
 9J1  C5   C4   aromatic  1.391  0.020  1.391
 9J1  C13  C18  aromatic  1.409  0.020  1.409
 9J1  C13  C14  aromatic  1.374  0.020  1.374
 9J1  C18  C17  aromatic  1.363  0.020  1.363
 9J1  C27  N3   single    1.456  0.020  1.456
 9J1  C24  C14  single    1.499  0.020  1.499
 9J1  C14  C15  aromatic  1.423  0.020  1.423
 9J1  C17  N3   single    1.418  0.020  1.418
 9J1  C17  C16  aromatic  1.415  0.020  1.415
 9J1  N3   C25  single    1.361  0.020  1.361
 9J1  C25  O5   double    1.220  0.020  1.220
 9J1  C25  C26  single    1.511  0.020  1.511
 9J1  C15  C16  aromatic  1.422  0.020  1.422
 9J1  C15  C19  aromatic  1.412  0.020  1.412
 9J1  C16  C22  aromatic  1.414  0.020  1.414
 9J1  C26  C28  single    1.518  0.020  1.518
 9J1  C19  C20  aromatic  1.375  0.020  1.375
 9J1  C22  C21  aromatic  1.364  0.020  1.364
 9J1  C20  C21  aromatic  1.413  0.020  1.413
 9J1  C20  C23  single    1.427  0.020  1.427
 9J1  C23  N4   triple    1.153  0.020  1.153
 9J1  N2   H1   single    0.860  0.020  1.020
 9J1  C4   H2   single    0.930  0.020  1.080
 9J1  C6   H3   single    0.930  0.020  1.080
 9J1  C7   H4   single    0.970  0.020  1.090
 9J1  C7   H5   single    0.970  0.020  1.090
 9J1  C1   H6   single    0.930  0.020  1.080
 9J1  C5   H7   single    0.930  0.020  1.080
 9J1  C8   H8   single    0.970  0.020  1.090
 9J1  C8   H9   single    0.970  0.020  1.090
 9J1  C11  H10  single    0.930  0.020  1.080
 9J1  C12  H11  single    0.930  0.020  1.080
 9J1  C18  H12  single    0.930  0.020  1.080
 9J1  C19  H13  single    0.930  0.020  1.080
 9J1  C21  H14  single    0.930  0.020  1.080
 9J1  C22  H15  single    0.930  0.020  1.080
 9J1  C24  H16  single    0.970  0.020  1.090
 9J1  C24  H17  single    0.970  0.020  1.090
 9J1  C24  H18  single    0.970  0.020  1.090
 9J1  C26  H19  single    0.970  0.020  1.090
 9J1  C26  H20  single    0.970  0.020  1.090
 9J1  C27  H21  single    0.970  0.020  1.090
 9J1  C27  H22  single    0.970  0.020  1.090
 9J1  C27  H23  single    0.970  0.020  1.090
 9J1  C28  H24  single    0.970  0.020  1.090
 9J1  C28  H25  single    0.970  0.020  1.090
 9J1  C28  H26  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
 9J1  C12  N1   C8   119.11  3.000
 9J1  C12  N1   C9   121.02  3.000
 9J1  C8   N1   C9   119.82  3.000
 9J1  O2   C2   C3   115.93  3.000
 9J1  C3   C2   C1   118.73  3.000
 9J1  O2   C2   C1   125.34  3.000
 9J1  H1   N2   C10  116.61  3.000
 9J1  H1   N2   C9   114.99  3.000
 9J1  C10  N2   C9   128.37  3.000
 9J1  C27  N3   C25  123.48  3.000
 9J1  C25  N3   C17  118.26  3.000
 9J1  C27  N3   C17  118.25  3.000
 9J1  H2   C4   C5   120.86  3.000
 9J1  H2   C4   C3   119.06  3.000
 9J1  C5   C4   C3   120.08  3.000
 9J1  H3   C6   C5   120.26  3.000
 9J1  H3   C6   C1   118.94  3.000
 9J1  C5   C6   C1   120.79  3.000
 9J1  H5   C7   H4   107.44  3.000
 9J1  H5   C7   C8   108.64  3.000
 9J1  H4   C7   C8   110.61  3.000
 9J1  H5   C7   O2   111.48  3.000
 9J1  H4   C7   O2   110.66  3.000
 9J1  C8   C7   O2   108.01  3.000
 9J1  O3   C9   N2   122.05  3.000
 9J1  N2   C9   N1   114.26  3.000
 9J1  O3   C9   N1   123.69  3.000
 9J1  H6   C1   C6   118.87  3.000
 9J1  H6   C1   C2   121.02  3.000
 9J1  C6   C1   C2   120.10  3.000
 9J1  O1   C3   C4   119.17  3.000
 9J1  C4   C3   C2   120.88  3.000
 9J1  O1   C3   C2   119.90  3.000
 9J1  H7   C5   C6   120.62  3.000
 9J1  H7   C5   C4   119.97  3.000
 9J1  C6   C5   C4   119.41  3.000
 9J1  C13  O1   C3   119.71  3.000
 9J1  C7   O2   C2   118.65  3.000
 9J1  H9   C8   H8   107.65  3.000
 9J1  H9   C8   C7   108.65  3.000
 9J1  H8   C8   C7   110.82  3.000
 9J1  H9   C8   N1   109.17  3.000
 9J1  H8   C8   N1   108.41  3.000
 9J1  C7   C8   N1   112.04  3.000
 9J1  O4   C10  C11  126.00  3.000
 9J1  O4   C10  N2   120.63  3.000
 9J1  C11  C10  N2   113.37  3.000
 9J1  H10  C11  C12  120.81  3.000
 9J1  H10  C11  C10  119.96  3.000
 9J1  C12  C11  C10  119.23  3.000
 9J1  H11  C12  C11  120.97  3.000
 9J1  H11  C12  N1   115.30  3.000
 9J1  C11  C12  N1   123.73  3.000
 9J1  C18  C13  C14  121.82  3.000
 9J1  C14  C13  O1   117.51  3.000
 9J1  C18  C13  O1   120.63  3.000
 9J1  C24  C14  C15  121.04  3.000
 9J1  C15  C14  C13  117.65  3.000
 9J1  C24  C14  C13  121.31  3.000
 9J1  C19  C15  C16  117.80  3.000
 9J1  C19  C15  C14  121.06  3.000
 9J1  C16  C15  C14  121.14  3.000
 9J1  C22  C16  C17  121.71  3.000
 9J1  C22  C16  C15  119.91  3.000
 9J1  C17  C16  C15  118.38  3.000
 9J1  C18  C17  C16  120.22  3.000
 9J1  C16  C17  N3   120.22  3.000
 9J1  C18  C17  N3   119.55  3.000
 9J1  H12  C18  C17  118.82  3.000
 9J1  H12  C18  C13  120.42  3.000
 9J1  C17  C18  C13  120.76  3.000
 9J1  H13  C19  C20  118.93  3.000
 9J1  H13  C19  C15  120.18  3.000
 9J1  C20  C19  C15  120.89  3.000
 9J1  C23  C20  C21  119.46  3.000
 9J1  C23  C20  C19  119.39  3.000
 9J1  C21  C20  C19  121.15  3.000
 9J1  H14  C21  C22  120.90  3.000
 9J1  H14  C21  C20  120.11  3.000
 9J1  C22  C21  C20  118.99  3.000
 9J1  H15  C22  C21  119.20  3.000
 9J1  H15  C22  C16  119.56  3.000
 9J1  C21  C22  C16  121.24  3.000
 9J1  C20  C23  N4   180.00  3.000
 9J1  H18  C24  H17  107.58  3.000
 9J1  H18  C24  H16  107.17  3.000
 9J1  H17  C24  H16  107.30  3.000
 9J1  H18  C24  C14  111.90  3.000
 9J1  H17  C24  C14  111.33  3.000
 9J1  H16  C24  C14  111.32  3.000
 9J1  C26  C25  O5   122.68  3.000
 9J1  C26  C25  N3   116.15  3.000
 9J1  O5   C25  N3   121.17  3.000
 9J1  H20  C26  H19  105.14  3.000
 9J1  H20  C26  C28  110.11  3.000
 9J1  H19  C26  C28  110.15  3.000
 9J1  H20  C26  C25  108.90  3.000
 9J1  H19  C26  C25  108.92  3.000
 9J1  C28  C26  C25  113.29  3.000
 9J1  H23  C27  H22  107.77  3.000
 9J1  H23  C27  H21  108.68  3.000
 9J1  H22  C27  H21  107.92  3.000
 9J1  H23  C27  N3   111.63  3.000
 9J1  H22  C27  N3   108.69  3.000
 9J1  H21  C27  N3   112.00  3.000
 9J1  H26  C28  H25  107.76  3.000
 9J1  H26  C28  H24  107.75  3.000
 9J1  H25  C28  H24  107.95  3.000
 9J1  H26  C28  C26  109.70  3.000
 9J1  H25  C28  C26  111.74  3.000
 9J1  H24  C28  C26  111.77  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
 9J1  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 9J1  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 9J1  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 9J1  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 9J1  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 9J1  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 9J1  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 9J1  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 9J1  CONST_09  C19  C15  C14  C13   180.00   0.0  0
 9J1  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 9J1  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 9J1  CONST_12  C22  C16  C15  C14   180.00   0.0  0
 9J1  CONST_13  C20  C19  C15  C14   180.00   0.0  0
 9J1  CONST_14  C18  C13  C14  C15     0.00   0.0  0
 9J1  CONST_15  C18  C17  C16  C15     0.00   0.0  0
 9J1  CONST_16  C21  C22  C16  C15     0.00   0.0  0
 9J1  CONST_17  C21  C20  C19  C15     0.00   0.0  0
 9J1  CONST_18  C20  C19  C15  C16     0.00   0.0  0
 9J1  CONST_19  C20  C21  C22  C16     0.00   0.0  0
 9J1  CONST_20  C19  C15  C16  C17   180.00   0.0  0
 9J1  CONST_21  C21  C22  C16  C17   180.00   0.0  0
 9J1  CONST_22  C22  C16  C17  C18   180.00   0.0  0
 9J1  CONST_23  C22  C16  C15  C19     0.00   0.0  0
 9J1  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 9J1  CONST_25  C10  N2   C9   N1      0.00   0.0  0
 9J1  CONST_26  C12  N1   C9   N2      0.00   0.0  0
 9J1  CONST_27  C11  C10  N2   C9      0.00   0.0  0
 9J1  CONST_28  C13  C18  C17  N3    180.00   0.0  0
 9J1  CONST_29  C15  C16  C17  N3    180.00   0.0  0
 9J1  CONST_30  C22  C16  C17  N3      0.00   0.0  0
 9J1  CONST_31  O2   C2   C3   C4    180.00   0.0  0
 9J1  CONST_32  O2   C2   C1   C6    180.00   0.0  0
 9J1  CONST_33  O1   C3   C2   C1    180.00   0.0  0
 9J1  CONST_34  O1   C3   C4   C5    180.00   0.0  0
 9J1  CONST_35  C17  C18  C13  O1    180.00   0.0  0
 9J1  CONST_36  C15  C14  C13  O1    180.00   0.0  0
 9J1  CONST_37  C23  C20  C19  C15   180.00   0.0  0
 9J1  CONST_38  C24  C14  C15  C16   180.00   0.0  0
 9J1  CONST_39  C24  C14  C13  C18   180.00   0.0  0
 9J1  CONST_40  C24  C14  C15  C19     0.00   0.0  0
 9J1  CONST_41  C23  C20  C21  C22   180.00   0.0  0
 9J1  CONST_42  C8   N1   C9   N2    180.00   0.0  0
 9J1  CONST_43  O4   C10  N2   C9    180.00   0.0  0
 9J1  CONST_44  O3   C9   N2   C10   180.00   0.0  0
 9J1  CONST_45  O3   C9   N1   C12   180.00   0.0  0
 9J1  CONST_46  H3   C6   C1   C2    180.00   0.0  0
 9J1  CONST_47  H2   C4   C3   C2    180.00   0.0  0
 9J1  CONST_48  H7   C5   C6   C1    180.00   0.0  0
 9J1  CONST_49  H6   C1   C2   C3    180.00   0.0  0
 9J1  CONST_50  H12  C18  C13  C14   180.00   0.0  0
 9J1  CONST_51  H13  C19  C15  C14     0.00   0.0  0
 9J1  CONST_52  H15  C22  C16  C15   180.00   0.0  0
 9J1  CONST_53  H14  C21  C22  C16   180.00   0.0  0
 9J1  CONST_54  H1   N2   C9   N1    180.00   0.0  0
 9J1  CONST_59  O3   C9   N1   C8      0.00   0.0  0
 9J1  CONST_60  O5   C25  N3   C17     0.00   0.0  0
 9J1  CONST_61  C26  C25  N3   C17   180.00   0.0  0
 9J1  CONST_62  C27  N3   C25  O5    180.00   0.0  0
 9J1  CONST_63  C27  N3   C25  C26     0.00   0.0  0
 9J1  Var_01    C18  C13  O1   C3     20.39  30.0  2
 9J1  Var_02    C9   N1   C8   C7   -110.32  30.0  3
 9J1  Var_03    C1   C2   O2   C7     -1.34  30.0  2
 9J1  Var_04    H16  C24  C14  C13   139.92  30.0  2
 9J1  Var_05    O2   C7   C8   N1     58.76  30.0  3
 9J1  Var_06    C8   C7   O2   C2   -175.97  30.0  3
 9J1  Var_07    H21  C27  N3   C17  -113.58  30.0  3
 9J1  Var_08    C28  C26  C25  N3   -178.83  30.0  3
 9J1  Var_09    H24  C28  C26  C25   -61.67  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
 9J1  plan-1  N1   0.020
 9J1  plan-1  N2   0.020
 9J1  plan-1  C9   0.020
 9J1  plan-1  C8   0.020
 9J1  plan-1  C10  0.020
 9J1  plan-1  C11  0.020
 9J1  plan-1  C12  0.020
 9J1  plan-1  O3   0.020
 9J1  plan-1  O4   0.020
 9J1  plan-1  H1   0.020
 9J1  plan-1  H10  0.020
 9J1  plan-1  H11  0.020
 9J1  plan-2  C2   0.020
 9J1  plan-2  C4   0.020
 9J1  plan-2  C6   0.020
 9J1  plan-2  C1   0.020
 9J1  plan-2  C3   0.020
 9J1  plan-2  C5   0.020
 9J1  plan-2  O1   0.020
 9J1  plan-2  O2   0.020
 9J1  plan-2  H2   0.020
 9J1  plan-2  H3   0.020
 9J1  plan-2  H6   0.020
 9J1  plan-2  H7   0.020
 9J1  plan-3  N3   0.020
 9J1  plan-3  N4   0.020
 9J1  plan-3  O1   0.020
 9J1  plan-3  C13  0.020
 9J1  plan-3  C14  0.020
 9J1  plan-3  C15  0.020
 9J1  plan-3  C16  0.020
 9J1  plan-3  C17  0.020
 9J1  plan-3  C18  0.020
 9J1  plan-3  C19  0.020
 9J1  plan-3  C20  0.020
 9J1  plan-3  C21  0.020
 9J1  plan-3  C22  0.020
 9J1  plan-3  C23  0.020
 9J1  plan-3  C24  0.020
 9J1  plan-3  H12  0.020
 9J1  plan-3  H13  0.020
 9J1  plan-3  H14  0.020
 9J1  plan-3  H15  0.020
 9J1  plan-4  N3   0.020
 9J1  plan-4  C17  0.020
 9J1  plan-4  C25  0.020
 9J1  plan-4  O5   0.020
 9J1  plan-4  C26  0.020
 9J1  plan-4  C27  0.020

