# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:14:53 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nccc(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)cc3F)c2cc1OC
#
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
 03X  03X  N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide  ligand  64  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_03X
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
 03X  N1    N  N     0  -0.451   -5.7510   1.5028   2.4041
 03X  N3    N  NR5   0  -0.314    6.6682  -1.2733   0.8477
 03X  C4    C  CR16  0  -0.458   -5.9691  -0.0313  -0.9617
 03X  C5    C  CR66  0  -0.011   -5.3953   0.4826   0.2270
 03X  C6    C  CR66  0   0.204   -6.2282   0.9978   1.2439
 03X  C7    C  CR16  0  -0.091   -4.4538   1.5084   2.5744
 03X  C8    C  CR16  0  -0.428   -3.5231   1.0272   1.6413
 03X  C10   C  CR6   0   0.134   -1.8736  -0.0764  -0.3283
 03X  C13   C  CR6   0   0.550   -1.3449  -1.1591   0.3521
 03X  C15   C  CR6   0   0.416    0.8887  -0.3744   0.0235
 03X  C17   C  CR16  0  -0.285   -1.0019   0.8714  -0.8360
 03X  C20   C  CR5   0   0.520    5.5166  -1.8514   1.1835
 03X  C21   C  CR5   0   0.605    5.0572   0.0287  -0.0130
 03X  C22   C  CH3   0  -0.768    5.4997  -3.0908   2.0012
 03X  C24   C  CR6   0   0.290    7.4189   0.5850  -0.5463
 03X  C26   C  CR16  0  -0.259    8.6933   2.5899  -0.8577
 03X  C28   C  CR16  0  -0.258    9.0553   0.6925  -2.2945
 03X  C11   C  CH3   0  -0.440  -10.3918   0.9387   0.5820
 03X  C2    C  CR6   0   0.330   -8.1768   0.4948  -0.1046
 03X  C3    C  CR16  0  -0.452   -7.6303   0.9894   1.0473
 03X  C1    C  CR6   0   0.344   -7.3254  -0.0293  -1.1325
 03X  O2    O  O2    0  -0.458   -7.9729  -0.4888  -2.2116
 03X  C12   C  CH3   0  -0.442   -7.2044  -1.0232  -3.2715
 03X  C9    C  CR6   0   0.440   -4.0018   0.5100   0.4630
 03X  O1    O  O2    0  -0.497   -3.2255   0.0230  -0.5296
 03X  C14   C  CR16  0  -0.514    0.0106  -1.3313   0.5398
 03X  F1    F  F     0  -0.302   -2.1883  -2.0704   0.8500
 03X  C16   C  CR16  0  -0.376    0.3617   0.7238  -0.6667
 03X  N2    N  NH1   0  -0.797    2.2694  -0.4324   0.1415
 03X  C18   C  C     0   0.531    3.0406  -1.3704   0.7646
 03X  O4    O  O     0  -0.476    2.5776  -2.3461   1.3402
 03X  C19   C  CR5   0  -0.509    4.4716  -1.0917   0.6711
 03X  C23   C  CH3   0  -0.550    8.0091  -1.5899   1.2802
 03X  N4    N  NR5   0  -0.435    6.4110  -0.1206   0.1511
 03X  C25   C  CR16  0  -0.266    7.7227   1.8833  -0.1618
 03X  C27   C  CR16  0  -0.240    9.3631   1.9940  -1.9181
 03X  C29   C  CR16  0  -0.249    8.0728  -0.0134  -1.6167
 03X  H4    H  HCR6  0   0.289   -5.3236  -0.4284  -1.7323
 03X  H7    H  HCR6  0   0.263   -4.0854   1.9185   3.5086
 03X  H8    H  HCR6  0   0.284   -2.4676   1.0823   1.8679
 03X  H17   H  HCR6  0   0.289   -1.3926   1.7276  -1.3703
 03X  H22   H  HCH3  0   0.277    5.8799  -2.8951   3.0052
 03X  H22A  H  HCH3  0   0.292    4.4891  -3.4700   2.0891
 03X  H22B  H  HCH3  0   0.275    6.1244  -3.8636   1.5536
 03X  H26   H  HCR6  0   0.269    8.9316   3.6036  -0.5652
 03X  H28   H  HCR6  0   0.269    9.5720   0.2287  -3.1240
 03X  H11   H  HCH3  0   0.265  -11.3862   0.8126   0.1619
 03X  H11A  H  HCH3  0   0.233  -10.3278   0.3797   1.5191
 03X  H11B  H  HCH3  0   0.233  -10.2255   1.9986   0.7895
 03X  H3    H  HCR6  0   0.285   -8.2433   1.3917   1.8425
 03X  H12   H  HCH3  0   0.232   -6.5250  -0.2789  -3.6956
 03X  H12A  H  HCH3  0   0.232   -6.6215  -1.8913  -2.9523
 03X  H12B  H  HCH3  0   0.264   -7.9099  -1.3340  -4.0377
 03X  H14   H  HCR6  0   0.307    0.3615  -2.1993   1.0740
 03X  H16   H  HCR6  0   0.277    1.0261   1.4747  -1.0751
 03X  HN2   H  HNH1  0   0.429    2.7873   0.3259  -0.3010
 03X  H23   H  HCH3  0   0.295    7.9550  -2.3840   2.0169
 03X  H23A  H  HCH3  0   0.276    8.6255  -1.9260   0.4484
 03X  H23B  H  HCH3  0   0.280    8.4700  -0.7201   1.7443
 03X  H25   H  HCR6  0   0.274    7.2076   2.3320   0.6773
 03X  H27   H  HCR6  0   0.268   10.1251   2.5453  -2.4527
 03X  H29   H  HCR6  0   0.281    7.8139  -1.0202  -1.9191
 03X  O3    O  O2    0  -0.454   -9.4832   0.4459  -0.3845
 03X  O5    O  O     0  -0.525    4.5411   0.9556  -0.6451

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
 03X  C7   N1    aromatic  1.308  0.020  1.308
 03X  C6   N1    aromatic  1.352  0.020  1.352
 03X  C23  N3    single    1.444  0.020  1.444
 03X  N3   C20   single    1.332  0.020  1.332
 03X  N3   N4    single    1.371  0.020  1.371
 03X  C4   C5    aromatic  1.417  0.020  1.417
 03X  C4   C1    aromatic  1.367  0.020  1.367
 03X  C4   H4    single    0.930  0.020  1.080
 03X  C9   C5    aromatic  1.414  0.020  1.414
 03X  C5   C6    aromatic  1.412  0.020  1.412
 03X  C6   C3    aromatic  1.416  0.020  1.416
 03X  C8   C7    aromatic  1.403  0.020  1.403
 03X  C7   H7    single    0.930  0.020  1.080
 03X  C9   C8    aromatic  1.373  0.020  1.373
 03X  C8   H8    single    0.930  0.020  1.080
 03X  C13  C10   aromatic  1.384  0.020  1.384
 03X  C17  C10   aromatic  1.384  0.020  1.384
 03X  C10  O1    single    1.370  0.020  1.370
 03X  C14  C13   aromatic  1.379  0.020  1.379
 03X  C13  F1    single    1.338  0.020  1.338
 03X  N2   C15   single    1.387  0.020  1.387
 03X  C15  C14   aromatic  1.398  0.020  1.398
 03X  C15  C16   aromatic  1.400  0.020  1.400
 03X  C16  C17   aromatic  1.382  0.020  1.382
 03X  C17  H17   single    0.930  0.020  1.080
 03X  C22  C20   single    1.485  0.020  1.485
 03X  C20  C19   double    1.390  0.020  1.390
 03X  N4   C21   single    1.372  0.020  1.372
 03X  C19  C21   single    1.437  0.020  1.437
 03X  C21  O5    double    1.235  0.020  1.235
 03X  C22  H22   single    0.970  0.020  1.090
 03X  C22  H22A  single    0.970  0.020  1.090
 03X  C22  H22B  single    0.970  0.020  1.090
 03X  C29  C24   aromatic  1.390  0.020  1.390
 03X  N4   C24   single    1.414  0.020  1.414
 03X  C24  C25   aromatic  1.388  0.020  1.388
 03X  C27  C26   aromatic  1.389  0.020  1.389
 03X  C25  C26   aromatic  1.388  0.020  1.388
 03X  C26  H26   single    0.930  0.020  1.080
 03X  C29  C28   aromatic  1.387  0.020  1.387
 03X  C28  C27   aromatic  1.389  0.020  1.389
 03X  C28  H28   single    0.930  0.020  1.080
 03X  O3   C11   single    1.415  0.020  1.415
 03X  C11  H11   single    0.970  0.020  1.090
 03X  C11  H11A  single    0.970  0.020  1.090
 03X  C11  H11B  single    0.970  0.020  1.090
 03X  C2   O3    single    1.337  0.020  1.337
 03X  C1   C2    aromatic  1.434  0.020  1.434
 03X  C2   C3    aromatic  1.368  0.020  1.368
 03X  C3   H3    single    0.930  0.020  1.080
 03X  O2   C1    single    1.340  0.020  1.340
 03X  C12  O2    single    1.414  0.020  1.414
 03X  C12  H12   single    0.970  0.020  1.090
 03X  C12  H12A  single    0.970  0.020  1.090
 03X  C12  H12B  single    0.970  0.020  1.090
 03X  O1   C9    single    1.351  0.020  1.351
 03X  C14  H14   single    0.930  0.020  1.080
 03X  C16  H16   single    0.930  0.020  1.080
 03X  C18  N2    single    1.365  0.020  1.365
 03X  N2   HN2   single    0.860  0.020  1.020
 03X  C19  C18   single    1.461  0.020  1.461
 03X  O4   C18   double    1.224  0.020  1.224
 03X  C23  H23   single    0.970  0.020  1.090
 03X  C23  H23A  single    0.970  0.020  1.090
 03X  C23  H23B  single    0.970  0.020  1.090
 03X  C25  H25   single    0.930  0.020  1.080
 03X  C27  H27   single    0.930  0.020  1.080
 03X  C29  H29   single    0.930  0.020  1.080

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
 03X  C7    N1   C6    117.59  3.000
 03X  N4    N3   C23   120.71  3.000
 03X  N4    N3   C20   109.32  3.000
 03X  C23   N3   C20   129.22  3.000
 03X  H4    C4   C1    120.27  3.000
 03X  H4    C4   C5    119.32  3.000
 03X  C1    C4   C5    120.42  3.000
 03X  C9    C5   C6    117.02  3.000
 03X  C6    C5   C4    119.85  3.000
 03X  C9    C5   C4    123.13  3.000
 03X  C3    C6   C5    118.83  3.000
 03X  C3    C6   N1    118.08  3.000
 03X  C5    C6   N1    123.09  3.000
 03X  H7    C7   C8    118.50  3.000
 03X  H7    C7   N1    116.77  3.000
 03X  C8    C7   N1    124.73  3.000
 03X  H8    C8   C9    122.65  3.000
 03X  H8    C8   C7    119.40  3.000
 03X  C9    C8   C7    117.95  3.000
 03X  O1    C10  C17   121.18  3.000
 03X  O1    C10  C13   120.39  3.000
 03X  C17   C10  C13   118.39  3.000
 03X  F1    C13  C14   118.94  3.000
 03X  F1    C13  C10   118.37  3.000
 03X  C14   C13  C10   122.69  3.000
 03X  N2    C15  C16   116.71  3.000
 03X  C16   C15  C14   118.86  3.000
 03X  N2    C15  C14   124.43  3.000
 03X  H17   C17  C16   120.08  3.000
 03X  H17   C17  C10   119.70  3.000
 03X  C16   C17  C10   120.22  3.000
 03X  C19   C20  C22   130.59  3.000
 03X  C19   C20  N3    108.66  3.000
 03X  C22   C20  N3    120.73  3.000
 03X  N4    C21  O5    123.73  3.000
 03X  O5    C21  C19   131.18  3.000
 03X  N4    C21  C19   105.08  3.000
 03X  H22B  C22  H22A  108.65  3.000
 03X  H22B  C22  H22   107.78  3.000
 03X  H22A  C22  H22   108.25  3.000
 03X  H22B  C22  C20   111.05  3.000
 03X  H22A  C22  C20   110.34  3.000
 03X  H22   C22  C20   110.67  3.000
 03X  C29   C24  C25   120.88  3.000
 03X  C25   C24  N4    119.09  3.000
 03X  C29   C24  N4    120.02  3.000
 03X  H26   C26  C27   120.16  3.000
 03X  H26   C26  C25   119.71  3.000
 03X  C27   C26  C25   120.12  3.000
 03X  H28   C28  C29   119.67  3.000
 03X  H28   C28  C27   120.24  3.000
 03X  C29   C28  C27   120.09  3.000
 03X  H11B  C11  H11A  108.92  3.000
 03X  H11B  C11  H11   108.98  3.000
 03X  H11A  C11  H11   109.01  3.000
 03X  H11B  C11  O3    111.70  3.000
 03X  H11A  C11  O3    111.71  3.000
 03X  H11   C11  O3    106.45  3.000
 03X  C1    C2   C3    119.91  3.000
 03X  C3    C2   O3    125.46  3.000
 03X  C1    C2   O3    114.63  3.000
 03X  H3    C3   C2    121.82  3.000
 03X  H3    C3   C6    117.20  3.000
 03X  C2    C3   C6    120.99  3.000
 03X  O2    C1   C2    114.57  3.000
 03X  O2    C1   C4    125.43  3.000
 03X  C2    C1   C4    120.01  3.000
 03X  C12   O2   C1    118.08  3.000
 03X  H12B  C12  H12A  108.95  3.000
 03X  H12B  C12  H12   108.94  3.000
 03X  H12A  C12  H12   108.82  3.000
 03X  H12B  C12  O2    106.48  3.000
 03X  H12A  C12  O2    111.77  3.000
 03X  H12   C12  O2    111.79  3.000
 03X  O1    C9   C8    124.47  3.000
 03X  O1    C9   C5    115.90  3.000
 03X  C8    C9   C5    119.62  3.000
 03X  C9    O1   C10   119.02  3.000
 03X  H14   C14  C15   121.99  3.000
 03X  H14   C14  C13   119.21  3.000
 03X  C15   C14  C13   118.80  3.000
 03X  H16   C16  C17   119.03  3.000
 03X  H16   C16  C15   119.93  3.000
 03X  C17   C16  C15   121.04  3.000
 03X  HN2   N2   C18   114.98  3.000
 03X  HN2   N2   C15   115.96  3.000
 03X  C18   N2   C15   129.05  3.000
 03X  C19   C18  O4    123.56  3.000
 03X  O4    C18  N2    123.29  3.000
 03X  C19   C18  N2    113.15  3.000
 03X  C18   C19  C21   125.32  3.000
 03X  C18   C19  C20   127.49  3.000
 03X  C21   C19  C20   107.17  3.000
 03X  H23B  C23  H23A  109.44  3.000
 03X  H23B  C23  H23   108.46  3.000
 03X  H23A  C23  H23   108.74  3.000
 03X  H23B  C23  N3    110.22  3.000
 03X  H23A  C23  N3    111.38  3.000
 03X  H23   C23  N3    108.52  3.000
 03X  C24   N4   C21   126.16  3.000
 03X  C24   N4   N3    122.43  3.000
 03X  C21   N4   N3    109.72  3.000
 03X  H25   C25  C26   120.72  3.000
 03X  H25   C25  C24   119.91  3.000
 03X  C26   C25  C24   119.37  3.000
 03X  H27   C27  C28   119.97  3.000
 03X  H27   C27  C26   119.89  3.000
 03X  C28   C27  C26   120.14  3.000
 03X  H29   C29  C28   120.42  3.000
 03X  H29   C29  C24   120.20  3.000
 03X  C28   C29  C24   119.39  3.000
 03X  C2    O3   C11   118.14  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
 03X  CONST_01  C9   C8   C7   N1      0.00   0.0  0
 03X  CONST_02  C4   C5   C6   N1    180.00   0.0  0
 03X  CONST_03  C9   C5   C6   N1      0.00   0.0  0
 03X  CONST_04  C2   C3   C6   N1    180.00   0.0  0
 03X  CONST_05  C8   C9   C5   C4    180.00   0.0  0
 03X  CONST_06  C3   C6   C5   C4      0.00   0.0  0
 03X  CONST_07  C3   C2   C1   C4      0.00   0.0  0
 03X  CONST_08  C2   C1   C4   C5      0.00   0.0  0
 03X  CONST_09  C7   C8   C9   C5      0.00   0.0  0
 03X  CONST_10  C7   N1   C6   C5      0.00   0.0  0
 03X  CONST_11  C2   C3   C6   C5      0.00   0.0  0
 03X  CONST_12  C8   C7   N1   C6      0.00   0.0  0
 03X  CONST_13  C1   C4   C5   C6      0.00   0.0  0
 03X  CONST_14  C8   C9   C5   C6      0.00   0.0  0
 03X  CONST_15  C1   C2   C3   C6      0.00   0.0  0
 03X  CONST_16  C3   C6   N1   C7    180.00   0.0  0
 03X  CONST_17  C15  C14  C13  C10     0.00   0.0  0
 03X  CONST_18  C15  C16  C17  C10     0.00   0.0  0
 03X  CONST_19  C16  C17  C10  C13     0.00   0.0  0
 03X  CONST_20  C16  C15  C14  C13     0.00   0.0  0
 03X  CONST_21  C14  C13  C10  C17     0.00   0.0  0
 03X  CONST_22  C14  C15  C16  C17     0.00   0.0  0
 03X  CONST_23  C27  C28  C29  C24     0.00   0.0  0
 03X  CONST_24  C27  C26  C25  C24     0.00   0.0  0
 03X  CONST_25  C29  C28  C27  C26     0.00   0.0  0
 03X  CONST_26  C29  C24  C25  C26     0.00   0.0  0
 03X  CONST_27  C25  C24  C29  C28     0.00   0.0  0
 03X  CONST_28  C25  C26  C27  C28     0.00   0.0  0
 03X  CONST_29  C9   C5   C6   C3    180.00   0.0  0
 03X  CONST_30  C9   C5   C4   C1    180.00   0.0  0
 03X  CONST_31  N4   C24  C25  C26   180.00   0.0  0
 03X  CONST_32  N4   C24  C29  C28   180.00   0.0  0
 03X  CONST_33  C19  C21  N4   N3      0.00   0.0  0
 03X  CONST_34  C19  C21  N4   C24   180.00   0.0  0
 03X  CONST_35  O1   C9   C5   C4      0.00   0.0  0
 03X  CONST_36  O3   C2   C1   C4    180.00   0.0  0
 03X  CONST_37  O2   C1   C4   C5    180.00   0.0  0
 03X  CONST_38  O1   C9   C5   C6    180.00   0.0  0
 03X  CONST_39  O3   C2   C3   C6    180.00   0.0  0
 03X  CONST_40  O1   C9   C8   C7    180.00   0.0  0
 03X  CONST_41  N2   C15  C14  C13   180.00   0.0  0
 03X  CONST_42  F1   C13  C14  C15   180.00   0.0  0
 03X  CONST_43  F1   C13  C10  C17   180.00   0.0  0
 03X  CONST_44  N2   C15  C16  C17   180.00   0.0  0
 03X  CONST_45  O2   C1   C2   C3    180.00   0.0  0
 03X  CONST_46  C14  C13  C10  O1    180.00   0.0  0
 03X  CONST_47  C16  C17  C10  O1    180.00   0.0  0
 03X  CONST_48  O5   C21  N4   N3    180.00   0.0  0
 03X  CONST_49  O5   C21  N4   C24     0.00   0.0  0
 03X  CONST_50  H8   C8   C7   N1    180.00   0.0  0
 03X  CONST_51  H3   C3   C6   N1      0.00   0.0  0
 03X  CONST_52  H7   C7   N1   C6    180.00   0.0  0
 03X  CONST_53  H4   C4   C5   C6    180.00   0.0  0
 03X  CONST_54  H14  C14  C13  C10   180.00   0.0  0
 03X  CONST_55  H16  C16  C17  C10   180.00   0.0  0
 03X  CONST_56  H17  C17  C10  C13   180.00   0.0  0
 03X  CONST_57  H28  C28  C29  C24   180.00   0.0  0
 03X  CONST_58  H26  C26  C25  C24   180.00   0.0  0
 03X  CONST_59  H29  C29  C24  N4      0.00   0.0  0
 03X  CONST_60  H25  C25  C24  N4      0.00   0.0  0
 03X  CONST_61  H27  C27  C26  C25   180.00   0.0  0
 03X  CONST_62  C19  C18  N2   C15   180.00   0.0  0
 03X  CONST_63  C18  N2   C15  C14     0.00   0.0  0
 03X  CONST_64  C18  N2   C15  C16   180.00   0.0  0
 03X  CONST_65  HN2  N2   C15  C14   180.00   0.0  0
 03X  CONST_66  O4   C18  N2   C15     0.00   0.0  0
 03X  Var_01    C29  C24  N4   N3     63.40  30.0  2
 03X  Var_02    N2   C18  C19  C20  -179.32  30.0  2
 03X  Var_03    C1   C2   O3   C11   179.73  30.0  1
 03X  Var_04    H22  C22  C20  N3     65.96  30.0  3
 03X  Var_05    H23  C23  N3   C20    -3.53  30.0  3
 03X  Var_06    H11  C11  O3   C2    179.75  30.0  3
 03X  Var_07    H12  C12  O2   C1    -61.09  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
 03X  plan-1  N3   0.020
 03X  plan-1  C20  0.020
 03X  plan-1  C21  0.020
 03X  plan-1  C22  0.020
 03X  plan-1  C24  0.020
 03X  plan-1  C18  0.020
 03X  plan-1  C19  0.020
 03X  plan-1  C23  0.020
 03X  plan-1  N4   0.020
 03X  plan-1  O5   0.020
 03X  plan-2  C10  0.020
 03X  plan-2  C13  0.020
 03X  plan-2  C15  0.020
 03X  plan-2  C17  0.020
 03X  plan-2  O1   0.020
 03X  plan-2  C14  0.020
 03X  plan-2  F1   0.020
 03X  plan-2  C16  0.020
 03X  plan-2  N2   0.020
 03X  plan-2  H17  0.020
 03X  plan-2  H14  0.020
 03X  plan-2  H16  0.020
 03X  plan-3  C24  0.020
 03X  plan-3  C26  0.020
 03X  plan-3  C28  0.020
 03X  plan-3  N4   0.020
 03X  plan-3  C25  0.020
 03X  plan-3  C27  0.020
 03X  plan-3  C29  0.020
 03X  plan-3  H26  0.020
 03X  plan-3  H28  0.020
 03X  plan-3  H25  0.020
 03X  plan-3  H27  0.020
 03X  plan-3  H29  0.020
 03X  plan-4  N1   0.020
 03X  plan-4  C4   0.020
 03X  plan-4  C5   0.020
 03X  plan-4  C6   0.020
 03X  plan-4  C7   0.020
 03X  plan-4  C8   0.020
 03X  plan-4  C2   0.020
 03X  plan-4  C3   0.020
 03X  plan-4  C1   0.020
 03X  plan-4  O2   0.020
 03X  plan-4  C9   0.020
 03X  plan-4  O1   0.020
 03X  plan-4  H4   0.020
 03X  plan-4  H7   0.020
 03X  plan-4  H8   0.020
 03X  plan-4  H3   0.020
 03X  plan-4  O3   0.020
 03X  plan-5  C15  0.020
 03X  plan-5  N2   0.020
 03X  plan-5  C18  0.020
 03X  plan-5  O4   0.020
 03X  plan-5  C19  0.020
 03X  plan-5  HN2  0.020

