# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 12:43:04 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3
#
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
 13Y  13Y  '2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid'  ligand  69  37  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_13Y
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
 13Y  C2   C   CR6   0  -0.028  18.1262  -0.8987   2.3765
 13Y  C4   C   CR16  0  -0.251  16.1350  -1.7585   3.3542
 13Y  C5   C   CR16  0  -0.321  16.2239  -0.8332   4.3831
 13Y  C6   C   CR6   0   0.378  17.2837   0.0658   4.3902
 13Y  CL1  CL  CL    0  -0.123  19.3211  -0.9351   1.1198
 13Y  C3   C   CR16  0  -0.235  17.0780  -1.8057   2.3387
 13Y  C7   C   CR16  0  -0.294  18.2437   0.0424   3.3857
 13Y  O8   O   O2    0  -0.500  17.4627   0.9963   5.3633
 13Y  C9   C   CR6   0   0.336  16.3884   1.3799   6.1143
 13Y  C10  C   CR6   0  -0.159  16.3465   1.0884   7.4776
 13Y  C11  C   CR16  0  -0.253  15.2768   1.5939   8.2183
 13Y  C12  C   CR16  0  -0.309  14.2701   2.3210   7.6097
 13Y  C13  C   CR6   0   0.171  14.3057   2.5909   6.2434
 13Y  C14  C   CR16  0  -0.347  15.3903   2.1261   5.5100
 13Y  C15  C   CH1   0  -0.184  13.1549   3.3177   5.5728
 13Y  C16  C   CH2   0  -0.435  13.6111   4.3882   4.5837
 13Y  C17  C   CH1   0  -0.227  14.4599   5.5056   5.1979
 13Y  C18  C   CH3   0  -0.665  13.7455   6.2280   6.3363
 13Y  C19  C   CH3   0  -0.652  14.8614   6.4945   4.1070
 13Y  N20  N   NT    0  -0.409  12.1901   2.3991   4.9725
 13Y  C22  C   CH2   0  -0.285  11.4456   1.6078   5.9372
 13Y  C23  C   CH2   0  -0.440  10.2124   1.0044   5.2821
 13Y  C24  C   CH2   0  -0.452  10.5961   0.1499   4.0801
 13Y  C25  C   CH1   0  -0.110  11.4630   0.9812   3.1439
 13Y  C26  C   CH2   0  -0.272  12.6641   1.5796   3.8791
 13Y  N27  N   NR6   0  -0.541  11.9070   0.2355   1.9602
 13Y  C28  C   CR16  0   0.065  12.4498  -1.0141   2.0854
 13Y  C29  C   CR6   0  -0.178  12.9050  -1.7551   1.0583
 13Y  C30  C   CR6   0   0.555  12.8325  -1.1858  -0.2703
 13Y  O31  O   O     0  -0.457  13.2038  -1.7369  -1.2913
 13Y  N32  N   NR16  0  -0.734  12.2913   0.0856  -0.3138
 13Y  C34  C   CR6   0   0.728  11.8341   0.8477   0.7297
 13Y  O35  O   O     0  -0.485  11.4009   1.9703   0.5603
 13Y  C36  C   CH3   0  -0.723  13.4691  -3.1271   1.2255
 13Y  C37  C   C     0   0.524  17.3789   0.2312   8.1117
 13Y  O38  O   OH1   0  -0.593  17.4719   0.4469   9.4185
 13Y  O39  O   O     0  -0.424  18.0483  -0.5830   7.5271
 13Y  H1   H   HCR6  0   0.272  15.3176  -2.4661   3.3535
 13Y  H2   H   HCR6  0   0.283  15.4781  -0.8263   5.1665
 13Y  H3   H   HCR6  0   0.277  17.0028  -2.5338   1.5433
 13Y  H4   H   HCR6  0   0.293  19.0639   0.7480   3.3984
 13Y  H5   H   HCR6  0   0.274  15.2139   1.3983   9.2797
 13Y  H6   H   HCR6  0   0.263  13.4444   2.6863   8.2080
 13Y  H7   H   HCR6  0   0.279  15.4857   2.3507   4.4545
 13Y  H8   H   HCH1  0   0.256  12.5949   3.8330   6.3592
 13Y  H9   H   HCH2  0   0.236  12.7120   4.8222   4.1348
 13Y  H10  H   HCH2  0   0.228  14.1780   3.9458   3.7594
 13Y  H11  H   HCH1  0   0.222  15.3794   5.0641   5.5991
 13Y  H12  H   HCH3  0   0.226  13.5980   5.5912   7.2096
 13Y  H13  H   HCH3  0   0.231  14.3239   7.0920   6.6674
 13Y  H14  H   HCH3  0   0.217  12.7651   6.5914   6.0178
 13Y  H15  H   HCH3  0   0.227  15.4910   7.2905   4.5079
 13Y  H16  H   HCH3  0   0.225  15.4191   6.0033   3.3077
 13Y  H17  H   HCH3  0   0.214  13.9809   6.9619   3.6592
 13Y  H19  H   HCH2  0   0.200  12.0577   0.8000   6.3712
 13Y  H20  H   HCH2  0   0.242  11.1425   2.2527   6.7653
 13Y  H21  H   HCH2  0   0.228   9.5414   1.8092   4.9706
 13Y  H22  H   HCH2  0   0.245   9.6714   0.3979   6.0103
 13Y  H23  H   HCH2  0   0.260   9.7086  -0.2064   3.5536
 13Y  H24  H   HCH2  0   0.230  11.1350  -0.7320   4.4381
 13Y  H25  H   HCH1  0   0.279  10.8620   1.8097   2.7738
 13Y  H26  H   HCH2  0   0.201  13.3334   0.7654   4.2118
 13Y  H27  H   HCH2  0   0.255  13.2321   2.1862   3.1723
 13Y  H28  H   HCR6  0   0.308  12.4890  -1.4014   3.0935
 13Y  H29  H   HNR6  0   0.424  12.2271   0.5221  -1.2253
 13Y  H30  H   HCH3  0   0.247  13.4300  -3.4411   2.2676
 13Y  H31  H   HCH3  0   0.257  12.9139  -3.8596   0.6382
 13Y  H32  H   HCH3  0   0.246  14.5088  -3.1769   0.8974
 13Y  H33  H   HOH1  0   0.488  18.1192  -0.1616   9.8055

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
 13Y  O31  C30  double    1.218  0.020  1.218
 13Y  N32  C30  single    1.382  0.020  1.382
 13Y  N32  C34  single    1.371  0.020  1.371
 13Y  C30  C29  single    1.447  0.020  1.447
 13Y  O35  C34  double    1.215  0.020  1.215
 13Y  C34  N27  single    1.376  0.020  1.376
 13Y  C29  C36  single    1.493  0.020  1.493
 13Y  C29  C28  double    1.346  0.020  1.346
 13Y  CL1  C2   single    1.734  0.020  1.734
 13Y  N27  C28  single    1.368  0.020  1.368
 13Y  N27  C25  single    1.468  0.020  1.468
 13Y  C3   C2   aromatic  1.387  0.020  1.387
 13Y  C3   C4   aromatic  1.387  0.020  1.387
 13Y  C2   C7   aromatic  1.385  0.020  1.385
 13Y  C25  C26  single    1.530  0.020  1.530
 13Y  C25  C24  single    1.523  0.020  1.523
 13Y  C4   C5   aromatic  1.387  0.020  1.387
 13Y  C7   C6   aromatic  1.390  0.020  1.390
 13Y  C26  N20  single    1.446  0.020  1.446
 13Y  C19  C17  single    1.526  0.020  1.526
 13Y  C24  C23  single    1.524  0.020  1.524
 13Y  C5   C6   aromatic  1.390  0.020  1.390
 13Y  C6   O8   single    1.358  0.020  1.358
 13Y  C16  C17  single    1.532  0.020  1.532
 13Y  C16  C15  single    1.527  0.020  1.527
 13Y  N20  C15  single    1.461  0.020  1.461
 13Y  N20  C22  single    1.453  0.020  1.453
 13Y  C17  C18  single    1.526  0.020  1.526
 13Y  C23  C22  single    1.521  0.020  1.521
 13Y  O8   C9   single    1.366  0.020  1.366
 13Y  C14  C9   aromatic  1.385  0.020  1.385
 13Y  C14  C13  aromatic  1.389  0.020  1.389
 13Y  C15  C13  single    1.517  0.020  1.517
 13Y  C9   C10  aromatic  1.395  0.020  1.395
 13Y  C13  C12  aromatic  1.393  0.020  1.393
 13Y  C10  C11  aromatic  1.396  0.020  1.396
 13Y  C10  C37  single    1.484  0.020  1.484
 13Y  C12  C11  aromatic  1.383  0.020  1.383
 13Y  O39  C37  double    1.205  0.020  1.205
 13Y  C37  O38  single    1.328  0.020  1.328
 13Y  C4   H1   single    0.930  0.020  1.080
 13Y  C5   H2   single    0.930  0.020  1.080
 13Y  C3   H3   single    0.930  0.020  1.080
 13Y  C7   H4   single    0.930  0.020  1.080
 13Y  C11  H5   single    0.930  0.020  1.080
 13Y  C12  H6   single    0.930  0.020  1.080
 13Y  C14  H7   single    0.930  0.020  1.080
 13Y  C15  H8   single    0.970  0.020  1.090
 13Y  C16  H9   single    0.970  0.020  1.090
 13Y  C16  H10  single    0.970  0.020  1.090
 13Y  C17  H11  single    0.970  0.020  1.090
 13Y  C18  H12  single    0.970  0.020  1.090
 13Y  C18  H13  single    0.970  0.020  1.090
 13Y  C18  H14  single    0.970  0.020  1.090
 13Y  C19  H15  single    0.970  0.020  1.090
 13Y  C19  H16  single    0.970  0.020  1.090
 13Y  C19  H17  single    0.970  0.020  1.090
 13Y  C22  H19  single    0.970  0.020  1.090
 13Y  C22  H20  single    0.970  0.020  1.090
 13Y  C23  H21  single    0.970  0.020  1.090
 13Y  C23  H22  single    0.970  0.020  1.090
 13Y  C24  H23  single    0.970  0.020  1.090
 13Y  C24  H24  single    0.970  0.020  1.090
 13Y  C25  H25  single    0.970  0.020  1.090
 13Y  C26  H26  single    0.970  0.020  1.090
 13Y  C26  H27  single    0.970  0.020  1.090
 13Y  C28  H28  single    0.930  0.020  1.080
 13Y  N32  H29  single    0.860  0.020  1.020
 13Y  C36  H30  single    0.970  0.020  1.090
 13Y  C36  H31  single    0.970  0.020  1.090
 13Y  C36  H32  single    0.970  0.020  1.090
 13Y  O38  H33  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
 13Y  C7   C2   C3   121.91  3.000
 13Y  C7   C2   CL1  118.94  3.000
 13Y  C3   C2   CL1  119.16  3.000
 13Y  H1   C4   C3   119.43  3.000
 13Y  H1   C4   C5   119.06  3.000
 13Y  C3   C4   C5   121.50  3.000
 13Y  H2   C5   C6   121.19  3.000
 13Y  H2   C5   C4   119.83  3.000
 13Y  C6   C5   C4   118.97  3.000
 13Y  O8   C6   C7   116.00  3.000
 13Y  O8   C6   C5   123.19  3.000
 13Y  C7   C6   C5   120.81  3.000
 13Y  H3   C3   C4   120.96  3.000
 13Y  H3   C3   C2   120.88  3.000
 13Y  C4   C3   C2   118.15  3.000
 13Y  H4   C7   C6   120.28  3.000
 13Y  H4   C7   C2   121.07  3.000
 13Y  C6   C7   C2   118.66  3.000
 13Y  C9   O8   C6   118.86  3.000
 13Y  C14  C9   C10  121.16  3.000
 13Y  C10  C9   O8   120.16  3.000
 13Y  C14  C9   O8   118.58  3.000
 13Y  C37  C10  C11  121.03  3.000
 13Y  C37  C10  C9   121.16  3.000
 13Y  C11  C10  C9   117.78  3.000
 13Y  H5   C11  C12  119.00  3.000
 13Y  H5   C11  C10  120.00  3.000
 13Y  C12  C11  C10  120.98  3.000
 13Y  H6   C12  C13  119.72  3.000
 13Y  H6   C12  C11  119.29  3.000
 13Y  C13  C12  C11  120.99  3.000
 13Y  C15  C13  C14  121.27  3.000
 13Y  C15  C13  C12  120.45  3.000
 13Y  C14  C13  C12  118.22  3.000
 13Y  H7   C14  C13  120.91  3.000
 13Y  H7   C14  C9   118.25  3.000
 13Y  C13  C14  C9   120.84  3.000
 13Y  H8   C15  N20  104.68  3.000
 13Y  H8   C15  C16  106.76  3.000
 13Y  N20  C15  C16  111.83  3.000
 13Y  H8   C15  C13  107.22  3.000
 13Y  N20  C15  C13  112.41  3.000
 13Y  C16  C15  C13  113.29  3.000
 13Y  H10  C16  H9   106.08  3.000
 13Y  H10  C16  C17  108.06  3.000
 13Y  H9   C16  C17  109.29  3.000
 13Y  H10  C16  C15  111.07  3.000
 13Y  H9   C16  C15  107.35  3.000
 13Y  C17  C16  C15  114.65  3.000
 13Y  H11  C17  C19  107.57  3.000
 13Y  H11  C17  C18  108.09  3.000
 13Y  C19  C17  C18  110.47  3.000
 13Y  H11  C17  C16  108.53  3.000
 13Y  C18  C17  C16  112.65  3.000
 13Y  C19  C17  C16  109.38  3.000
 13Y  H14  C18  H13  107.49  3.000
 13Y  H14  C18  H12  107.83  3.000
 13Y  H13  C18  H12  106.92  3.000
 13Y  H14  C18  C17  111.10  3.000
 13Y  H13  C18  C17  110.68  3.000
 13Y  H12  C18  C17  112.59  3.000
 13Y  H17  C19  H16  107.71  3.000
 13Y  H17  C19  H15  107.67  3.000
 13Y  H16  C19  H15  107.60  3.000
 13Y  H17  C19  C17  110.98  3.000
 13Y  H16  C19  C17  111.49  3.000
 13Y  H15  C19  C17  111.21  3.000
 13Y  C26  N20  C22  111.18  3.000
 13Y  C22  N20  C15  114.07  3.000
 13Y  C26  N20  C15  116.77  3.000
 13Y  H20  C22  H19  106.75  3.000
 13Y  H20  C22  C23  109.61  3.000
 13Y  H19  C22  C23  109.21  3.000
 13Y  H20  C22  N20  108.90  3.000
 13Y  H19  C22  N20  112.08  3.000
 13Y  C23  C22  N20  110.21  3.000
 13Y  H22  C23  H21  107.15  3.000
 13Y  H22  C23  C24  109.85  3.000
 13Y  H21  C23  C24  110.04  3.000
 13Y  H22  C23  C22  109.57  3.000
 13Y  H21  C23  C22  109.17  3.000
 13Y  C24  C23  C22  110.98  3.000
 13Y  H24  C24  H23  107.17  3.000
 13Y  H24  C24  C25  111.16  3.000
 13Y  H23  C24  C25  110.15  3.000
 13Y  H24  C24  C23  108.54  3.000
 13Y  H23  C24  C23  111.02  3.000
 13Y  C25  C24  C23  108.79  3.000
 13Y  H25  C25  N27  106.23  3.000
 13Y  H25  C25  C26  107.40  3.000
 13Y  N27  C25  C26  110.41  3.000
 13Y  H25  C25  C24  108.07  3.000
 13Y  C26  C25  C24  111.41  3.000
 13Y  N27  C25  C24  113.00  3.000
 13Y  H27  C26  H26  106.82  3.000
 13Y  H27  C26  C25  108.35  3.000
 13Y  H26  C26  C25  109.38  3.000
 13Y  H27  C26  N20  110.21  3.000
 13Y  H26  C26  N20  112.85  3.000
 13Y  C25  C26  N20  109.12  3.000
 13Y  C34  N27  C28  120.61  3.000
 13Y  C28  N27  C25  120.68  3.000
 13Y  C34  N27  C25  118.62  3.000
 13Y  H28  C28  C29  120.16  3.000
 13Y  H28  C28  N27  115.28  3.000
 13Y  C29  C28  N27  124.55  3.000
 13Y  C36  C29  C30  118.90  3.000
 13Y  C36  C29  C28  123.25  3.000
 13Y  C30  C29  C28  117.84  3.000
 13Y  N32  C30  O31  120.60  3.000
 13Y  N32  C30  C29  114.22  3.000
 13Y  O31  C30  C29  125.18  3.000
 13Y  H29  N32  C34  115.12  3.000
 13Y  H29  N32  C30  116.71  3.000
 13Y  C34  N32  C30  128.17  3.000
 13Y  O35  C34  N32  121.76  3.000
 13Y  O35  C34  N27  123.67  3.000
 13Y  N32  C34  N27  114.56  3.000
 13Y  H32  C36  H31  107.00  3.000
 13Y  H32  C36  H30  107.98  3.000
 13Y  H31  C36  H30  107.66  3.000
 13Y  H32  C36  C29  111.60  3.000
 13Y  H31  C36  C29  111.38  3.000
 13Y  H30  C36  C29  111.01  3.000
 13Y  O39  C37  O38  123.24  3.000
 13Y  O38  C37  C10  112.05  3.000
 13Y  O39  C37  C10  124.70  3.000
 13Y  H33  O38  C37  109.75  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
 13Y  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 13Y  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 13Y  CONST_03  C7   C2   C3   C4      0.00   0.0  0
 13Y  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 13Y  CONST_05  C3   C2   C7   C6      0.00   0.0  0
 13Y  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 13Y  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 13Y  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 13Y  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 13Y  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 13Y  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 13Y  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 13Y  CONST_13  N32  C34  N27  C25   180.00   0.0  0
 13Y  CONST_14  C30  N32  C34  N27     0.00   0.0  0
 13Y  CONST_15  N32  C34  N27  C28     0.00   0.0  0
 13Y  CONST_16  C34  N32  C30  C29     0.00   0.0  0
 13Y  CONST_17  O8   C6   C7   C2    180.00   0.0  0
 13Y  CONST_18  CL1  C2   C3   C4    180.00   0.0  0
 13Y  CONST_19  O8   C6   C5   C4    180.00   0.0  0
 13Y  CONST_20  CL1  C2   C7   C6    180.00   0.0  0
 13Y  CONST_21  C13  C14  C9   O8    180.00   0.0  0
 13Y  CONST_22  C11  C10  C9   O8    180.00   0.0  0
 13Y  CONST_23  C15  C13  C14  C9    180.00   0.0  0
 13Y  CONST_24  C15  C13  C12  C11   180.00   0.0  0
 13Y  CONST_25  C37  C10  C11  C12   180.00   0.0  0
 13Y  CONST_26  C37  C10  C9   C14   180.00   0.0  0
 13Y  CONST_27  O35  C34  N27  C25     0.00   0.0  0
 13Y  CONST_28  O35  C34  N27  C28   180.00   0.0  0
 13Y  CONST_29  O35  C34  N32  C30   180.00   0.0  0
 13Y  CONST_30  C34  N32  C30  O31   180.00   0.0  0
 13Y  CONST_31  H1   C4   C3   C2    180.00   0.0  0
 13Y  CONST_32  H3   C3   C4   C5    180.00   0.0  0
 13Y  CONST_33  H4   C7   C6   C5    180.00   0.0  0
 13Y  CONST_34  H2   C5   C4   C3    180.00   0.0  0
 13Y  CONST_35  H5   C11  C10  C9    180.00   0.0  0
 13Y  CONST_36  H7   C14  C9   C10   180.00   0.0  0
 13Y  CONST_37  H6   C12  C11  C10   180.00   0.0  0
 13Y  CONST_38  H29  N32  C34  N27   180.00   0.0  0
 13Y  CONST_39  H33  O38  C37  C10   180.00   0.0  0
 13Y  Var_01    C24  C23  C22  N20    57.48  30.0  1
 13Y  Var_02    C25  C26  N20  C22    61.93  30.0  1
 13Y  Var_03    C25  C24  C23  C22   -53.28  30.0  1
 13Y  Var_04    C26  N20  C22  C23   -62.10  30.0  1
 13Y  Var_05    C14  C9   O8   C6    -69.50  30.0  2
 13Y  Var_06    O39  C37  C10  C9    -23.72  30.0  2
 13Y  Var_07    H30  C36  C29  C28     1.69  30.0  3
 13Y  Var_08    C19  C17  C16  C15   179.34  30.0  3
 13Y  Var_09    H15  C19  C17  C16  -178.46  30.0  3
 13Y  Var_10    H12  C18  C17  C16    67.38  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
 13Y  chir_01  C15  C16  N20  C13  negativ
 13Y  chir_02  C25  N27  C24  C26  negativ

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
 13Y  plan-1  C2   0.020
 13Y  plan-1  C4   0.020
 13Y  plan-1  C5   0.020
 13Y  plan-1  C6   0.020
 13Y  plan-1  CL1  0.020
 13Y  plan-1  C3   0.020
 13Y  plan-1  C7   0.020
 13Y  plan-1  O8   0.020
 13Y  plan-1  H1   0.020
 13Y  plan-1  H2   0.020
 13Y  plan-1  H3   0.020
 13Y  plan-1  H4   0.020
 13Y  plan-2  O8   0.020
 13Y  plan-2  C9   0.020
 13Y  plan-2  C10  0.020
 13Y  plan-2  C11  0.020
 13Y  plan-2  C12  0.020
 13Y  plan-2  C13  0.020
 13Y  plan-2  C14  0.020
 13Y  plan-2  C15  0.020
 13Y  plan-2  C37  0.020
 13Y  plan-2  H5   0.020
 13Y  plan-2  H6   0.020
 13Y  plan-2  H7   0.020
 13Y  plan-3  C25  0.020
 13Y  plan-3  N27  0.020
 13Y  plan-3  C28  0.020
 13Y  plan-3  C29  0.020
 13Y  plan-3  C30  0.020
 13Y  plan-3  O31  0.020
 13Y  plan-3  N32  0.020
 13Y  plan-3  C34  0.020
 13Y  plan-3  O35  0.020
 13Y  plan-3  C36  0.020
 13Y  plan-3  H28  0.020
 13Y  plan-3  H29  0.020
 13Y  plan-4  C10  0.020
 13Y  plan-4  C37  0.020
 13Y  plan-4  O38  0.020
 13Y  plan-4  O39  0.020
 13Y  plan-4  H33  0.020

