# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:15:23 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
#
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
 PWU  PWU  'propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate'  ligand  62  35  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWU
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
 PWU  O     O  O     0  -0.464    2.8895   2.4606  -0.0760
 PWU  C11   C  C     0   0.774    3.5920   1.5043   0.1329
 PWU  O1    O  O2    0  -0.456    4.8248   1.5305   0.5681
 PWU  C12   C  CH1   0   0.009    5.5079   2.7993   0.7208
 PWU  C14   C  CH3   0  -0.667    6.6747   2.5193   1.6436
 PWU  C13   C  CH3   0  -0.682    5.9520   3.3286  -0.6289
 PWU  N1    N  NR5   0  -0.711    3.1436   0.1970  -0.0440
 PWU  C5    C  CR5   0   0.332    3.8952  -1.0040   0.0106
 PWU  C7    C  CR5   0  -0.160    5.3460  -1.0830  -0.0144
 PWU  C9    C  CR15  0  -0.064    6.2668  -0.5239  -0.9215
 PWU  N3    N  N     0  -0.282    7.4985  -0.8999  -0.6471
 PWU  N2    N  NR5   0  -0.268    7.4012  -1.6942   0.4158
 PWU  C10   C  CH3   0  -0.507    8.5890  -2.2480   1.0184
 PWU  C8    C  CR15  0   0.030    6.1329  -1.8344   0.8322
 PWU  C6    C  CR15  0  -0.441    3.0372  -2.0507   0.0057
 PWU  C     C  CR56  0  -0.041    1.7051  -1.5344  -0.0559
 PWU  C4    C  CR56  0   0.473    1.7956  -0.1306  -0.1053
 PWU  C3    C  CR16  0  -0.498    0.6546   0.6431  -0.1766
 PWU  C2    C  CR6   0   0.556   -0.5653  -0.0505  -0.2017
 PWU  N     N  N     0  -0.474   -0.6616  -1.3787  -0.1585
 PWU  C1    C  CR16  0  -0.111    0.4443  -2.1029  -0.0866
 PWU  N4    N  NH1   0  -0.789   -1.7134   0.7023  -0.2869
 PWU  C15   C  CR6   0   0.363   -3.0509   0.3474  -0.2841
 PWU  C20   C  CR16  0  -0.357   -3.9739   1.3800  -0.5072
 PWU  C19   C  CR16  0  -0.287   -5.3327   1.1416  -0.5047
 PWU  C18   C  CR6   0   0.027   -5.8424  -0.1383  -0.2670
 PWU  C17   C  CR16  0  -0.303   -4.9199  -1.1603  -0.0486
 PWU  C16   C  CR16  0  -0.305   -3.5516  -0.9399  -0.0617
 PWU  C21   C  CR5   0   0.276   -7.2709  -0.4360  -0.2917
 PWU  C23   C  CR15  0  -0.269   -7.9416  -1.4881  -0.8569
 PWU  N6    N  N     0  -0.458   -9.2830  -1.3711  -0.6514
 PWU  C22   C  CR5   0   0.414   -9.4446  -0.2648   0.0337
 PWU  C24   C  CH3   0  -0.762  -10.7465   0.2806   0.4988
 PWU  N5    N  NR5   0  -0.478   -8.2555   0.3401   0.2799
 PWU  C25   C  CH3   0  -0.548   -8.0748   1.5471   1.0541
 PWU  H12   H  HCH1  0   0.250    4.8236   3.5062   1.1955
 PWU  H141  H  HCH3  0   0.233    7.3642   1.8002   1.1987
 PWU  H142  H  HCH3  0   0.238    7.2200   3.4449   1.8257
 PWU  H143  H  HCH3  0   0.244    6.3408   2.1323   2.6062
 PWU  H131  H  HCH3  0   0.235    6.6365   2.6333  -1.1170
 PWU  H132  H  HCH3  0   0.246    5.1130   3.5218  -1.2960
 PWU  H133  H  HCH3  0   0.246    6.4788   4.2725  -0.4871
 PWU  H6    H  HCR5  0   0.264    3.3288  -3.0891  -0.0053
 PWU  H9    H  HCR5  0   0.255    6.0670   0.1255  -1.7605
 PWU  H8    H  HCR5  0   0.292    5.8735  -2.4338   1.6905
 PWU  H101  H  HCH3  0   0.259    9.1666  -1.4723   1.5185
 PWU  H102  H  HCH3  0   0.259    8.3001  -2.9978   1.7488
 PWU  H103  H  HCH3  0   0.262    9.2065  -2.7183   0.2568
 PWU  H1    H  HCR6  0   0.264    0.3184  -3.1798  -0.0523
 PWU  H3    H  HCR6  0   0.290    0.6734   1.7204  -0.2210
 PWU  H4    H  HNH1  0   0.412   -1.5526   1.6933  -0.3740
 PWU  H20   H  HCR6  0   0.266   -3.6162   2.3853  -0.6984
 PWU  H16   H  HCR6  0   0.283   -2.8785  -1.7628   0.1097
 PWU  H19   H  HCR6  0   0.257   -6.0005   1.9680  -0.7120
 PWU  H17   H  HCR6  0   0.248   -5.2774  -2.1626   0.1529
 PWU  H23   H  HCR5  0   0.249   -7.5158  -2.3072  -1.4174
 PWU  H241  H  HCH3  0   0.256  -10.7986   0.3484   1.5874
 PWU  H242  H  HCH3  0   0.256  -10.9378   1.2786   0.1004
 PWU  H243  H  HCH3  0   0.265  -11.5474  -0.3757   0.1663
 PWU  H251  H  HCH3  0   0.258   -8.0972   2.4365   0.4251
 PWU  H252  H  HCH3  0   0.273   -8.8652   1.6290   1.7958
 PWU  H253  H  HCH3  0   0.269   -7.1240   1.5132   1.5798

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
 PWU  O    C11   double    1.205  0.020  1.205
 PWU  C11  O1    single    1.308  0.020  1.308
 PWU  C11  N1    single    1.393  0.020  1.393
 PWU  O1   C12   single    1.449  0.020  1.449
 PWU  C12  C14   single    1.514  0.020  1.514
 PWU  C12  C13   single    1.516  0.020  1.516
 PWU  N1   C5    aromatic  1.418  0.020  1.418
 PWU  N1   C4    aromatic  1.389  0.020  1.389
 PWU  C5   C7    single    1.453  0.020  1.453
 PWU  C5   C6    aromatic  1.353  0.020  1.353
 PWU  C7   C9    aromatic  1.408  0.020  1.408
 PWU  C7   C8    aromatic  1.379  0.020  1.379
 PWU  C9   N3    aromatic  1.317  0.020  1.317
 PWU  N3   N2    aromatic  1.330  0.020  1.330
 PWU  N2   C10   single    1.442  0.020  1.442
 PWU  N2   C8    aromatic  1.342  0.020  1.342
 PWU  C6   C     aromatic  1.430  0.020  1.430
 PWU  C    C4    aromatic  1.408  0.020  1.408
 PWU  C    C1    aromatic  1.383  0.020  1.383
 PWU  C4   C3    aromatic  1.380  0.020  1.380
 PWU  C3   C2    aromatic  1.404  0.020  1.404
 PWU  C2   N     aromatic  1.332  0.020  1.332
 PWU  C2   N4    single    1.376  0.020  1.376
 PWU  N    C1    aromatic  1.324  0.020  1.324
 PWU  N4   C15   single    1.384  0.020  1.384
 PWU  C15  C20   aromatic  1.403  0.020  1.403
 PWU  C15  C16   aromatic  1.399  0.020  1.399
 PWU  C20  C19   aromatic  1.379  0.020  1.379
 PWU  C19  C18   aromatic  1.398  0.020  1.398
 PWU  C18  C17   aromatic  1.394  0.020  1.394
 PWU  C18  C21   single    1.459  0.020  1.459
 PWU  C17  C16   aromatic  1.386  0.020  1.386
 PWU  C21  C23   aromatic  1.370  0.020  1.370
 PWU  C21  N5    aromatic  1.378  0.020  1.378
 PWU  C23  N6    aromatic  1.362  0.020  1.362
 PWU  N6   C22   aromatic  1.311  0.020  1.311
 PWU  C22  C24   single    1.486  0.020  1.486
 PWU  C22  N5    aromatic  1.357  0.020  1.357
 PWU  N5   C25   single    1.445  0.020  1.445
 PWU  C12  H12   single    0.970  0.020  1.090
 PWU  C14  H141  single    0.970  0.020  1.090
 PWU  C14  H142  single    0.970  0.020  1.090
 PWU  C14  H143  single    0.970  0.020  1.090
 PWU  C13  H131  single    0.970  0.020  1.090
 PWU  C13  H132  single    0.970  0.020  1.090
 PWU  C13  H133  single    0.970  0.020  1.090
 PWU  C6   H6    single    0.930  0.020  1.080
 PWU  C9   H9    single    0.930  0.020  1.080
 PWU  C8   H8    single    0.930  0.020  1.080
 PWU  C10  H101  single    0.970  0.020  1.090
 PWU  C10  H102  single    0.970  0.020  1.090
 PWU  C10  H103  single    0.970  0.020  1.090
 PWU  C1   H1    single    0.930  0.020  1.080
 PWU  C3   H3    single    0.930  0.020  1.080
 PWU  N4   H4    single    0.860  0.020  1.020
 PWU  C20  H20   single    0.930  0.020  1.080
 PWU  C16  H16   single    0.930  0.020  1.080
 PWU  C19  H19   single    0.930  0.020  1.080
 PWU  C17  H17   single    0.930  0.020  1.080
 PWU  C23  H23   single    0.930  0.020  1.080
 PWU  C24  H241  single    0.970  0.020  1.090
 PWU  C24  H242  single    0.970  0.020  1.090
 PWU  C24  H243  single    0.970  0.020  1.090
 PWU  C25  H251  single    0.970  0.020  1.090
 PWU  C25  H252  single    0.970  0.020  1.090
 PWU  C25  H253  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
 PWU  N1    C11  O1    111.38  3.000
 PWU  N1    C11  O     122.34  3.000
 PWU  O1    C11  O     126.26  3.000
 PWU  C12   O1   C11   119.81  3.000
 PWU  H12   C12  C13   110.14  3.000
 PWU  H12   C12  C14   109.73  3.000
 PWU  C13   C12  C14   112.42  3.000
 PWU  H12   C12  O1    108.49  3.000
 PWU  C13   C12  O1    110.48  3.000
 PWU  C14   C12  O1    105.41  3.000
 PWU  H143  C14  H142  107.90  3.000
 PWU  H143  C14  H141  108.64  3.000
 PWU  H142  C14  H141  108.16  3.000
 PWU  H143  C14  C12   111.59  3.000
 PWU  H142  C14  C12   109.30  3.000
 PWU  H141  C14  C12   111.13  3.000
 PWU  H133  C13  H132  107.36  3.000
 PWU  H133  C13  H131  107.87  3.000
 PWU  H132  C13  H131  108.80  3.000
 PWU  H133  C13  C12   109.14  3.000
 PWU  H132  C13  C12   112.42  3.000
 PWU  H131  C13  C12   111.07  3.000
 PWU  C4    N1   C5    108.45  3.000
 PWU  C4    N1   C11   122.64  3.000
 PWU  C5    N1   C11   128.26  3.000
 PWU  C6    C5   C7    126.21  3.000
 PWU  C6    C5   N1    108.60  3.000
 PWU  C7    C5   N1    125.08  3.000
 PWU  C8    C7   C9    103.81  3.000
 PWU  C8    C7   C5    126.08  3.000
 PWU  C9    C7   C5    129.96  3.000
 PWU  H9    C9   N3    120.45  3.000
 PWU  H9    C9   C7    128.20  3.000
 PWU  N3    C9   C7    111.35  3.000
 PWU  N2    N3   C9    105.58  3.000
 PWU  C8    N2   C10   127.47  3.000
 PWU  C8    N2   N3    112.29  3.000
 PWU  C10   N2   N3    120.18  3.000
 PWU  H103  C10  H102  108.88  3.000
 PWU  H103  C10  H101  109.18  3.000
 PWU  H102  C10  H101  108.91  3.000
 PWU  H103  C10  N2    109.94  3.000
 PWU  H102  C10  N2    109.09  3.000
 PWU  H101  C10  N2    110.80  3.000
 PWU  H8    C8   N2    122.15  3.000
 PWU  H8    C8   C7    130.87  3.000
 PWU  N2    C8   C7    106.97  3.000
 PWU  H6    C6   C     126.80  3.000
 PWU  H6    C6   C5    124.97  3.000
 PWU  C     C6   C5    108.15  3.000
 PWU  C1    C    C4    117.88  3.000
 PWU  C1    C    C6    134.55  3.000
 PWU  C4    C    C6    107.56  3.000
 PWU  C3    C4   C     120.51  3.000
 PWU  C3    C4   N1    132.25  3.000
 PWU  C     C4   N1    107.23  3.000
 PWU  H3    C3   C2    120.54  3.000
 PWU  H3    C3   C4    123.21  3.000
 PWU  C2    C3   C4    116.25  3.000
 PWU  N4    C2   N     119.16  3.000
 PWU  N4    C2   C3    117.14  3.000
 PWU  N     C2   C3    123.70  3.000
 PWU  C1    N    C2    119.13  3.000
 PWU  H1    C1   N     116.61  3.000
 PWU  H1    C1   C     120.86  3.000
 PWU  N     C1   C     122.53  3.000
 PWU  H4    N4   C15   114.00  3.000
 PWU  H4    N4   C2    114.22  3.000
 PWU  C15   N4   C2    131.78  3.000
 PWU  C16   C15  C20   117.84  3.000
 PWU  C16   C15  N4    125.61  3.000
 PWU  C20   C15  N4    116.54  3.000
 PWU  H20   C20  C19   119.05  3.000
 PWU  H20   C20  C15   119.57  3.000
 PWU  C19   C20  C15   121.37  3.000
 PWU  H19   C19  C18   120.43  3.000
 PWU  H19   C19  C20   118.38  3.000
 PWU  C18   C19  C20   121.18  3.000
 PWU  C21   C18  C17   120.06  3.000
 PWU  C21   C18  C19   122.74  3.000
 PWU  C17   C18  C19   117.16  3.000
 PWU  H17   C17  C16   118.35  3.000
 PWU  H17   C17  C18   119.28  3.000
 PWU  C16   C17  C18   122.37  3.000
 PWU  H16   C16  C17   119.61  3.000
 PWU  H16   C16  C15   120.31  3.000
 PWU  C17   C16  C15   120.07  3.000
 PWU  N5    C21  C23   104.71  3.000
 PWU  N5    C21  C18   125.28  3.000
 PWU  C23   C21  C18   130.01  3.000
 PWU  H23   C23  N6    122.11  3.000
 PWU  H23   C23  C21   127.14  3.000
 PWU  N6    C23  C21   110.73  3.000
 PWU  C22   N6   C23   105.82  3.000
 PWU  N5    C22  C24   123.19  3.000
 PWU  N5    C22  N6    111.28  3.000
 PWU  C24   C22  N6    125.53  3.000
 PWU  H243  C24  H242  108.13  3.000
 PWU  H243  C24  H241  107.89  3.000
 PWU  H242  C24  H241  107.38  3.000
 PWU  H243  C24  C22   109.15  3.000
 PWU  H242  C24  C22   112.01  3.000
 PWU  H241  C24  C22   112.12  3.000
 PWU  C25   N5   C22   125.39  3.000
 PWU  C25   N5   C21   127.11  3.000
 PWU  C22   N5   C21   107.45  3.000
 PWU  H253  C25  H252  107.97  3.000
 PWU  H253  C25  H251  108.82  3.000
 PWU  H252  C25  H251  108.51  3.000
 PWU  H253  C25  N5    110.02  3.000
 PWU  H252  C25  N5    109.73  3.000
 PWU  H251  C25  N5    111.71  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
 PWU  CONST_03  C     C6   C5   N1      0.00   0.0  0
 PWU  CONST_04  C6    C    C4   N1      0.00   0.0  0
 PWU  CONST_05  C1    C    C4   N1    180.00   0.0  0
 PWU  CONST_06  C2    C3   C4   N1    180.00   0.0  0
 PWU  CONST_07  C     C4   N1   C5      0.00   0.0  0
 PWU  CONST_08  C3    C4   N1   C5    180.00   0.0  0
 PWU  CONST_09  N3    C9   C7   C5    180.00   0.0  0
 PWU  CONST_10  N2    C8   C7   C5    180.00   0.0  0
 PWU  CONST_11  C4    C    C6   C5      0.00   0.0  0
 PWU  CONST_12  C1    C    C6   C5    180.00   0.0  0
 PWU  CONST_13  C4    N1   C5   C7    180.00   0.0  0
 PWU  CONST_14  C     C6   C5   C7    180.00   0.0  0
 PWU  CONST_15  N2    N3   C9   C7      0.00   0.0  0
 PWU  CONST_16  N3    N2   C8   C7      0.00   0.0  0
 PWU  CONST_18  N2    C8   C7   C9      0.00   0.0  0
 PWU  CONST_19  C8    N2   N3   C9      0.00   0.0  0
 PWU  CONST_20  C8    C7   C9   N3      0.00   0.0  0
 PWU  CONST_22  C4    N1   C5   C6      0.00   0.0  0
 PWU  CONST_23  C3    C4   C    C6    180.00   0.0  0
 PWU  CONST_24  N     C1   C    C6    180.00   0.0  0
 PWU  CONST_25  C2    C3   C4   C       0.00   0.0  0
 PWU  CONST_26  C2    N    C1   C       0.00   0.0  0
 PWU  CONST_27  N     C1   C    C4      0.00   0.0  0
 PWU  CONST_28  N     C2   C3   C4      0.00   0.0  0
 PWU  CONST_29  C1    C    C4   C3      0.00   0.0  0
 PWU  CONST_30  C1    N    C2   C3      0.00   0.0  0
 PWU  CONST_31  C18   C19  C20  C15     0.00   0.0  0
 PWU  CONST_32  C18   C17  C16  C15     0.00   0.0  0
 PWU  CONST_33  C17   C16  C15  C20     0.00   0.0  0
 PWU  CONST_34  C17   C18  C19  C20     0.00   0.0  0
 PWU  CONST_35  C21   C18  C19  C20   180.00   0.0  0
 PWU  CONST_36  C16   C15  C20  C19     0.00   0.0  0
 PWU  CONST_37  C16   C17  C18  C19     0.00   0.0  0
 PWU  CONST_40  N6    C23  C21  C18   180.00   0.0  0
 PWU  CONST_41  C22   N5   C21  C18   180.00   0.0  0
 PWU  CONST_44  C21   C18  C17  C16   180.00   0.0  0
 PWU  CONST_45  C22   N6   C23  C21     0.00   0.0  0
 PWU  CONST_46  N6    C22  N5   C21     0.00   0.0  0
 PWU  CONST_47  C22   N5   C21  C23     0.00   0.0  0
 PWU  CONST_48  N5    C22  N6   C23     0.00   0.0  0
 PWU  CONST_49  N5    C21  C23  N6      0.00   0.0  0
 PWU  CONST_50  C7    C5   N1   C11     0.00   0.0  0
 PWU  CONST_51  C6    C5   N1   C11   180.00   0.0  0
 PWU  CONST_52  C     C4   N1   C11   180.00   0.0  0
 PWU  CONST_53  C3    C4   N1   C11     0.00   0.0  0
 PWU  CONST_54  C10   N2   C8   C7    180.00   0.0  0
 PWU  CONST_55  C10   N2   N3   C9    180.00   0.0  0
 PWU  CONST_56  N4    C2   C3   C4    180.00   0.0  0
 PWU  CONST_57  N4    C2   N    C1    180.00   0.0  0
 PWU  CONST_58  C19   C20  C15  N4    180.00   0.0  0
 PWU  CONST_59  C17   C16  C15  N4    180.00   0.0  0
 PWU  CONST_60  C25   N5   C21  C18     0.00   0.0  0
 PWU  CONST_61  C24   C22  N5   C21   180.00   0.0  0
 PWU  CONST_62  C25   N5   C21  C23   180.00   0.0  0
 PWU  CONST_63  C24   C22  N6   C23   180.00   0.0  0
 PWU  CONST_64  C25   N5   C22  N6    180.00   0.0  0
 PWU  CONST_65  H6    C6   C5   N1    180.00   0.0  0
 PWU  CONST_66  H3    C3   C4   N1      0.00   0.0  0
 PWU  CONST_67  H9    C9   C7   C5      0.00   0.0  0
 PWU  CONST_68  H8    C8   C7   C5      0.00   0.0  0
 PWU  CONST_69  H1    C1   C    C6      0.00   0.0  0
 PWU  CONST_70  H19   C19  C20  C15   180.00   0.0  0
 PWU  CONST_71  H17   C17  C16  C15   180.00   0.0  0
 PWU  CONST_72  H16   C16  C15  C20   180.00   0.0  0
 PWU  CONST_73  H20   C20  C19  C18   180.00   0.0  0
 PWU  CONST_74  H23   C23  C21  C18     0.00   0.0  0
 PWU  Var_01    C15   N4   C2   C3   -177.33  30.0  2
 PWU  Var_02    C20   C15  N4   C2   -174.58  30.0  2
 PWU  Var_03    C5    N1   C11  O     171.92  30.0  2
 PWU  Var_04    H101  C10  N2   N3     70.05  30.0  2
 PWU  Var_05    H251  C25  N5   C21    90.91  30.0  2
 PWU  Var_06    H241  C24  C22  N6    118.54  30.0  2
 PWU  Var_07    N1    C11  O1   C12   175.42  30.0  1
 PWU  Var_08    C14   C12  O1   C11   161.61  30.0  3
 PWU  Var_09    H141  C14  C12  O1     62.31  30.0  3
 PWU  Var_10    H131  C13  C12  O1    -60.13  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
 PWU  plan-1  C5   0.020
 PWU  plan-1  C7   0.020
 PWU  plan-1  C9   0.020
 PWU  plan-1  N3   0.020
 PWU  plan-1  N2   0.020
 PWU  plan-1  C10  0.020
 PWU  plan-1  C8   0.020
 PWU  plan-1  H9   0.020
 PWU  plan-1  H8   0.020
 PWU  plan-2  C18  0.020
 PWU  plan-2  C21  0.020
 PWU  plan-2  C23  0.020
 PWU  plan-2  N6   0.020
 PWU  plan-2  C22  0.020
 PWU  plan-2  C24  0.020
 PWU  plan-2  N5   0.020
 PWU  plan-2  C25  0.020
 PWU  plan-2  H23  0.020
 PWU  plan-3  N4   0.020
 PWU  plan-3  C15  0.020
 PWU  plan-3  C20  0.020
 PWU  plan-3  C19  0.020
 PWU  plan-3  C18  0.020
 PWU  plan-3  C17  0.020
 PWU  plan-3  C16  0.020
 PWU  plan-3  C21  0.020
 PWU  plan-3  H20  0.020
 PWU  plan-3  H16  0.020
 PWU  plan-3  H19  0.020
 PWU  plan-3  H17  0.020
 PWU  plan-4  C11  0.020
 PWU  plan-4  N1   0.020
 PWU  plan-4  C5   0.020
 PWU  plan-4  C7   0.020
 PWU  plan-4  C6   0.020
 PWU  plan-4  C    0.020
 PWU  plan-4  C4   0.020
 PWU  plan-4  C3   0.020
 PWU  plan-4  C2   0.020
 PWU  plan-4  N    0.020
 PWU  plan-4  C1   0.020
 PWU  plan-4  N4   0.020
 PWU  plan-4  H6   0.020
 PWU  plan-4  H1   0.020
 PWU  plan-4  H3   0.020
 PWU  plan-5  O    0.020
 PWU  plan-5  C11  0.020
 PWU  plan-5  O1   0.020
 PWU  plan-5  N1   0.020

