# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 02:32:00 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F
#
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
 046  046  5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide  ligand  71  41  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_046
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
 046  F1   F  F     0  -0.306    7.2204  -1.7775   0.0664
 046  C2   C  CT    0   1.063    6.1074  -1.5143  -0.6216
 046  F3   F  F     0  -0.308    6.4473  -0.7582  -1.6726
 046  F4   F  F     0  -0.314    5.7075  -2.6930  -1.1309
 046  C5   C  CR6   0  -0.242    5.0228  -0.8798   0.2072
 046  C6   C  CR6   0   0.110    5.2838   0.0543   1.2188
 046  C7   C  CR16  0  -0.300    4.1830   0.5766   1.8850
 046  C9   C  CR16  0  -0.294    2.8736   0.2301   1.5913
 046  C11  C  CR6   0   0.406    2.6249  -0.6808   0.5685
 046  C12  C  CR16  0  -0.403    3.7177  -1.2275  -0.1073
 046  N14  N  NH1   0  -0.818    1.3662  -1.1098   0.1506
 046  C16  C  C     0   0.754    0.1425  -0.6672   0.5762
 046  O17  O  O     0  -0.503    0.0017   0.1551   1.4668
 046  N18  N  NR5   0  -0.644   -0.9153  -1.2247  -0.0849
 046  C19  C  CH2   0  -0.336   -0.7981  -2.1772  -1.1989
 046  C22  C  CH2   0  -0.494   -2.2294  -2.3558  -1.7209
 046  C25  C  CR56  0  -0.035   -3.0684  -1.7042  -0.6652
 046  C26  C  CR56  0   0.422   -2.2612  -1.0352   0.2538
 046  C27  C  CR16  0  -0.301   -2.8314  -0.3441   1.3164
 046  C29  C  CR16  0  -0.313   -4.2179  -0.3398   1.4371
 046  C31  C  CR6   0   0.352   -5.0067  -1.0071   0.5191
 046  C32  C  CR16  0  -0.370   -4.4424  -1.6942  -0.5460
 046  O34  O  O2    0  -0.512   -6.3764  -1.0628   0.7001
 046  C35  C  CR6   0   0.557   -7.1487  -0.0852   0.2148
 046  N36  N  N     0  -0.452   -6.5967   0.9281  -0.4281
 046  C37  C  CR16  0   0.070   -7.4375   1.8493  -0.8713
 046  N39  N  N     0  -0.437   -8.7501   1.8674  -0.7445
 046  C40  C  CR6   0   0.570   -9.2908   0.8368  -0.0965
 046  C41  C  CR16  0  -0.488   -8.5138  -0.1960   0.4181
 046  N43  N  NH1   0  -0.717  -10.6544   0.7702   0.0829
 046  C45  C  C     0   0.504  -11.6425   1.6434  -0.3179
 046  O46  O  O     0  -0.428  -11.4380   2.6675  -0.9266
 046  C47  C  CH3   0  -0.798  -13.0190   1.1707   0.0733
 046  C51  C  CH2   0  -0.358    6.6576   0.5354   1.6145
 046  N54  N  NT    0  -0.408    7.3812   1.1113   0.5036
 046  C55  C  CH2   0  -0.281    8.7659   1.3691   0.8378
 046  C58  C  CH2   0  -0.283    9.5160   1.8985  -0.3693
 046  N61  N  NT    0  -0.412    8.8883   3.1020  -0.8752
 046  C62  C  CH2   0  -0.280    7.5056   2.8351  -1.2146
 046  C65  C  CH2   0  -0.279    6.7488   2.3080  -0.0114
 046  C68  C  CH3   0  -0.518    9.6156   3.6572  -1.9923
 046  H1   H  HCR6  0   0.262    4.3509   1.3021   2.6716
 046  H2   H  HCR6  0   0.288    2.0724   0.6765   2.1548
 046  H3   H  HCR6  0   0.284    3.5251  -1.9429  -0.8970
 046  H4   H  HNH1  0   0.438    1.3938  -1.8139  -0.5690
 046  H5   H  HCH2  0   0.274   -0.1397  -1.7863  -1.9746
 046  H6   H  HCH2  0   0.275   -2.3666  -1.8630  -2.6851
 046  H7   H  HCR6  0   0.281   -2.2357   0.1774   2.0461
 046  H8   H  HCR6  0   0.272   -4.6770   0.1829   2.2663
 046  H9   H  HCR6  0   0.269   -5.0666  -2.2165  -1.2607
 046  H10  H  HCR6  0   0.266   -6.9949   2.6863  -1.4000
 046  H11  H  HCR6  0   0.298   -8.9442  -1.0381   0.9426
 046  H12  H  HNH1  0   0.428  -10.9736  -0.0485   0.5798
 046  H13  H  HCH3  0   0.270  -13.0641   0.8957   1.1273
 046  H14  H  HCH3  0   0.271  -13.7507   1.9496  -0.1221
 046  H15  H  HCH3  0   0.279  -13.2896   0.2863  -0.5064
 046  H16  H  HCH2  0   0.222    6.5384   1.2560   2.4409
 046  H17  H  HCH2  0   0.254    7.2462  -0.2901   2.0207
 046  H19  H  HCH2  0   0.188    8.8594   2.0930   1.6667
 046  H20  H  HCH2  0   0.234    9.2342   0.4384   1.1669
 046  H21  H  HCH2  0   0.233   10.5448   2.1256  -0.0790
 046  H22  H  HCH2  0   0.188    9.5611   1.1079  -1.1392
 046  H24  H  HCH2  0   0.232    7.0344   3.7609  -1.5539
 046  H25  H  HCH2  0   0.190    7.4223   2.1041  -2.0377
 046  H26  H  HCH2  0   0.239    5.7257   2.0783  -0.3157
 046  H27  H  HCH2  0   0.188    6.6869   3.0985   0.7583
 046  H28  H  HCH3  0   0.190    9.6705   2.9770  -2.8572
 046  H29  H  HCH3  0   0.232    9.1392   4.5805  -2.3255
 046  H30  H  HCH3  0   0.232   10.6371   3.8971  -1.6929
 046  H31  H  HCH2  0   0.273   -0.3899  -3.1254  -0.8413
 046  H32  H  HCH2  0   0.276   -2.4752  -3.4081  -1.8587

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
 046  C22  C25  single    1.498  0.020  1.498
 046  C22  C19  single    1.534  0.020  1.534
 046  C32  C25  aromatic  1.379  0.020  1.379
 046  C32  C31  aromatic  1.387  0.020  1.387
 046  C25  C26  aromatic  1.394  0.020  1.394
 046  O34  C31  single    1.383  0.020  1.383
 046  O34  C35  single    1.337  0.020  1.337
 046  C19  N18  single    1.470  0.020  1.470
 046  O46  C45  double    1.209  0.020  1.209
 046  C31  C29  aromatic  1.382  0.020  1.382
 046  C41  C35  aromatic  1.385  0.020  1.385
 046  C41  C40  aromatic  1.391  0.020  1.391
 046  C35  N36  aromatic  1.321  0.020  1.321
 046  C45  C47  single    1.507  0.020  1.507
 046  C45  N43  single    1.378  0.020  1.378
 046  C40  N43  single    1.377  0.020  1.377
 046  C40  N39  aromatic  1.332  0.020  1.332
 046  C26  N18  single    1.401  0.020  1.401
 046  C26  C27  aromatic  1.390  0.020  1.390
 046  N36  C37  aromatic  1.324  0.020  1.324
 046  N18  C16  single    1.366  0.020  1.366
 046  C29  C27  aromatic  1.392  0.020  1.392
 046  N39  C37  aromatic  1.319  0.020  1.319
 046  N14  C16  single    1.369  0.020  1.369
 046  N14  C11  single    1.394  0.020  1.394
 046  C16  O17  double    1.220  0.020  1.220
 046  C9   C11  aromatic  1.392  0.020  1.392
 046  C9   C7   aromatic  1.386  0.020  1.386
 046  C11  C12  aromatic  1.396  0.020  1.396
 046  C7   C6   aromatic  1.389  0.020  1.389
 046  C12  C5   aromatic  1.387  0.020  1.387
 046  C6   C5   aromatic  1.401  0.020  1.401
 046  C6   C51  single    1.508  0.020  1.508
 046  C62  C65  single    1.516  0.020  1.516
 046  C62  N61  single    1.449  0.020  1.449
 046  C5   C2   single    1.505  0.020  1.505
 046  C68  N61  single    1.444  0.020  1.444
 046  C65  N54  single    1.448  0.020  1.448
 046  N54  C51  single    1.445  0.020  1.445
 046  N54  C55  single    1.448  0.020  1.448
 046  N61  C58  single    1.449  0.020  1.449
 046  C58  C55  single    1.517  0.020  1.517
 046  C2   F4   single    1.345  0.020  1.345
 046  C2   F3   single    1.339  0.020  1.339
 046  C2   F1   single    1.335  0.020  1.335
 046  C7   H1   single    0.930  0.020  1.080
 046  C9   H2   single    0.930  0.020  1.080
 046  C12  H3   single    0.930  0.020  1.080
 046  N14  H4   single    0.860  0.020  1.020
 046  C19  H5   single    0.970  0.020  1.090
 046  C22  H6   single    0.970  0.020  1.090
 046  C27  H7   single    0.930  0.020  1.080
 046  C29  H8   single    0.930  0.020  1.080
 046  C32  H9   single    0.930  0.020  1.080
 046  C37  H10  single    0.930  0.020  1.080
 046  C41  H11  single    0.930  0.020  1.080
 046  N43  H12  single    0.860  0.020  1.020
 046  C47  H13  single    0.970  0.020  1.090
 046  C47  H14  single    0.970  0.020  1.090
 046  C47  H15  single    0.970  0.020  1.090
 046  C51  H16  single    0.970  0.020  1.090
 046  C51  H17  single    0.970  0.020  1.090
 046  C55  H19  single    0.970  0.020  1.090
 046  C55  H20  single    0.970  0.020  1.090
 046  C58  H21  single    0.970  0.020  1.090
 046  C58  H22  single    0.970  0.020  1.090
 046  C62  H24  single    0.970  0.020  1.090
 046  C62  H25  single    0.970  0.020  1.090
 046  C65  H26  single    0.970  0.020  1.090
 046  C65  H27  single    0.970  0.020  1.090
 046  C68  H28  single    0.970  0.020  1.090
 046  C68  H29  single    0.970  0.020  1.090
 046  C68  H30  single    0.970  0.020  1.090
 046  C19  H31  single    0.970  0.020  1.090
 046  C22  H32  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
 046  C5   C2   F4   111.33  3.000
 046  F4   C2   F3   105.85  3.000
 046  C5   C2   F3   112.16  3.000
 046  F3   C2   F1   107.72  3.000
 046  F4   C2   F1   105.68  3.000
 046  C5   C2   F1   113.58  3.000
 046  C12  C5   C6   120.40  3.000
 046  C6   C5   C2   122.97  3.000
 046  C12  C5   C2   116.59  3.000
 046  C51  C6   C7   118.43  3.000
 046  C51  C6   C5   124.86  3.000
 046  C7   C6   C5   116.71  3.000
 046  H1   C7   C9   117.89  3.000
 046  H1   C7   C6   118.52  3.000
 046  C9   C7   C6   123.59  3.000
 046  H2   C9   C11  121.53  3.000
 046  H2   C9   C7   119.25  3.000
 046  C11  C9   C7   119.22  3.000
 046  N14  C11  C12  116.17  3.000
 046  C12  C11  C9   118.16  3.000
 046  N14  C11  C9   125.67  3.000
 046  H3   C12  C11  118.19  3.000
 046  H3   C12  C5   119.90  3.000
 046  C11  C12  C5   121.91  3.000
 046  H4   N14  C16  118.20  3.000
 046  H4   N14  C11  113.87  3.000
 046  C16  N14  C11  127.91  3.000
 046  N18  C16  O17  122.60  3.000
 046  O17  C16  N14  123.22  3.000
 046  N18  C16  N14  114.18  3.000
 046  C26  N18  C19  110.33  3.000
 046  C26  N18  C16  124.87  3.000
 046  C19  N18  C16  124.69  3.000
 046  H31  C19  H5   108.57  3.000
 046  H31  C19  C22  111.04  3.000
 046  H5   C19  C22  111.30  3.000
 046  H31  C19  N18  110.13  3.000
 046  H5   C19  N18  110.79  3.000
 046  C22  C19  N18  105.00  3.000
 046  H32  C22  H6   107.21  3.000
 046  H32  C22  C25  112.52  3.000
 046  H6   C22  C25  110.84  3.000
 046  H32  C22  C19  111.47  3.000
 046  H6   C22  C19  111.43  3.000
 046  C25  C22  C19  103.43  3.000
 046  C32  C25  C26  121.09  3.000
 046  C26  C25  C22  110.43  3.000
 046  C32  C25  C22  128.48  3.000
 046  C27  C26  C25  120.33  3.000
 046  C27  C26  N18  130.26  3.000
 046  C25  C26  N18  109.39  3.000
 046  H7   C27  C29  119.40  3.000
 046  H7   C27  C26  122.14  3.000
 046  C29  C27  C26  118.46  3.000
 046  H8   C29  C31  119.99  3.000
 046  H8   C29  C27  119.37  3.000
 046  C31  C29  C27  120.63  3.000
 046  O34  C31  C32  118.91  3.000
 046  O34  C31  C29  119.86  3.000
 046  C32  C31  C29  121.12  3.000
 046  H9   C32  C31  120.73  3.000
 046  H9   C32  C25  120.90  3.000
 046  C31  C32  C25  118.37  3.000
 046  C35  O34  C31  119.68  3.000
 046  C41  C35  N36  123.02  3.000
 046  N36  C35  O34  119.75  3.000
 046  C41  C35  O34  117.24  3.000
 046  C37  N36  C35  115.56  3.000
 046  H10  C37  N39  116.26  3.000
 046  H10  C37  N36  116.18  3.000
 046  N39  C37  N36  127.56  3.000
 046  C40  N39  C37  116.11  3.000
 046  N43  C40  C41  117.97  3.000
 046  N43  C40  N39  120.18  3.000
 046  C41  C40  N39  121.85  3.000
 046  H11  C41  C40  122.37  3.000
 046  H11  C41  C35  121.73  3.000
 046  C40  C41  C35  115.90  3.000
 046  H12  N43  C45  115.48  3.000
 046  H12  N43  C40  114.61  3.000
 046  C45  N43  C40  129.90  3.000
 046  C47  C45  O46  123.43  3.000
 046  C47  C45  N43  112.38  3.000
 046  O46  C45  N43  124.19  3.000
 046  H15  C47  H14  108.56  3.000
 046  H15  C47  H13  107.38  3.000
 046  H14  C47  H13  109.08  3.000
 046  H15  C47  C45  110.04  3.000
 046  H14  C47  C45  110.10  3.000
 046  H13  C47  C45  111.58  3.000
 046  H17  C51  H16  105.86  3.000
 046  H17  C51  N54  108.49  3.000
 046  H16  C51  N54  111.70  3.000
 046  H17  C51  C6   110.32  3.000
 046  H16  C51  C6   107.85  3.000
 046  N54  C51  C6   112.42  3.000
 046  C65  N54  C55  110.65  3.000
 046  C55  N54  C51  111.86  3.000
 046  C65  N54  C51  112.58  3.000
 046  H20  C55  H19  107.21  3.000
 046  H20  C55  C58  108.98  3.000
 046  H19  C55  C58  109.07  3.000
 046  H20  C55  N54  109.13  3.000
 046  H19  C55  N54  111.77  3.000
 046  C58  C55  N54  110.58  3.000
 046  H22  C58  H21  107.19  3.000
 046  H22  C58  N61  111.65  3.000
 046  H21  C58  N61  109.15  3.000
 046  H22  C58  C55  108.98  3.000
 046  H21  C58  C55  109.07  3.000
 046  N61  C58  C55  110.71  3.000
 046  C68  N61  C62  111.74  3.000
 046  C68  N61  C58  111.80  3.000
 046  C62  N61  C58  110.02  3.000
 046  H25  C62  H24  107.27  3.000
 046  H25  C62  C65  108.90  3.000
 046  H24  C62  C65  109.01  3.000
 046  H25  C62  N61  111.63  3.000
 046  H24  C62  N61  109.16  3.000
 046  C65  C62  N61  110.77  3.000
 046  H27  C65  H26  106.99  3.000
 046  H27  C65  C62  109.39  3.000
 046  H26  C65  C62  108.65  3.000
 046  H27  C65  N54  111.59  3.000
 046  H26  C65  N54  109.54  3.000
 046  C62  C65  N54  110.58  3.000
 046  H30  C68  H29  107.85  3.000
 046  H30  C68  H28  107.72  3.000
 046  H29  C68  H28  107.72  3.000
 046  H30  C68  N61  110.11  3.000
 046  H29  C68  N61  109.99  3.000
 046  H28  C68  N61  113.27  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
 046  CONST_01  C9   C11  C12  C5      0.00   0.0  0
 046  CONST_02  C9   C7   C6   C5      0.00   0.0  0
 046  CONST_03  C11  C9   C7   C6      0.00   0.0  0
 046  CONST_04  C11  C12  C5   C6      0.00   0.0  0
 046  CONST_05  C12  C11  C9   C7      0.00   0.0  0
 046  CONST_06  C12  C5   C6   C7      0.00   0.0  0
 046  CONST_07  C29  C31  C32  C25     0.00   0.0  0
 046  CONST_08  C29  C27  C26  C25     0.00   0.0  0
 046  CONST_09  C31  C32  C25  C26     0.00   0.0  0
 046  CONST_10  C31  C29  C27  C26     0.00   0.0  0
 046  CONST_11  C32  C25  C26  C27     0.00   0.0  0
 046  CONST_12  C32  C31  C29  C27     0.00   0.0  0
 046  CONST_13  N39  C40  C41  C35     0.00   0.0  0
 046  CONST_14  N39  C37  N36  C35     0.00   0.0  0
 046  CONST_15  C40  C41  C35  N36     0.00   0.0  0
 046  CONST_16  C40  N39  C37  N36     0.00   0.0  0
 046  CONST_17  C41  C35  N36  C37     0.00   0.0  0
 046  CONST_18  C41  C40  N39  C37     0.00   0.0  0
 046  CONST_19  C11  C12  C5   C2    180.00   0.0  0
 046  CONST_20  C7   C6   C5   C2    180.00   0.0  0
 046  CONST_21  N14  C11  C12  C5    180.00   0.0  0
 046  CONST_22  N14  C11  C9   C7    180.00   0.0  0
 046  CONST_23  C51  C6   C7   C9    180.00   0.0  0
 046  CONST_24  C51  C6   C5   C12   180.00   0.0  0
 046  CONST_25  O34  C31  C32  C25   180.00   0.0  0
 046  CONST_26  O34  C31  C29  C27   180.00   0.0  0
 046  CONST_27  C40  C41  C35  O34   180.00   0.0  0
 046  CONST_28  C37  N36  C35  O34   180.00   0.0  0
 046  CONST_29  N43  C40  C41  C35   180.00   0.0  0
 046  CONST_30  N43  C40  N39  C37   180.00   0.0  0
 046  CONST_31  H1   C7   C6   C5    180.00   0.0  0
 046  CONST_32  H2   C9   C7   C6    180.00   0.0  0
 046  CONST_33  H3   C12  C5   C6    180.00   0.0  0
 046  CONST_34  H7   C27  C26  N18     0.00   0.0  0
 046  CONST_35  H9   C32  C25  C22     0.00   0.0  0
 046  CONST_36  H8   C29  C27  C26   180.00   0.0  0
 046  CONST_37  H10  C37  N36  C35   180.00   0.0  0
 046  CONST_38  H11  C41  C35  N36   180.00   0.0  0
 046  CONST_39  C19  N18  C16  O17   180.00   0.0  0
 046  CONST_40  C26  N18  C16  O17     0.00   0.0  0
 046  CONST_41  C16  N14  C11  C9      0.00   0.0  0
 046  CONST_42  N18  C16  N14  C11   180.00   0.0  0
 046  CONST_43  C16  N14  C11  C12   180.00   0.0  0
 046  CONST_44  C45  N43  C40  N39     0.00   0.0  0
 046  CONST_45  C45  N43  C40  C41   180.00   0.0  0
 046  CONST_46  C19  N18  C16  N14     0.00   0.0  0
 046  CONST_47  C26  N18  C16  N14   180.00   0.0  0
 046  CONST_48  H4   N14  C11  C9    180.00   0.0  0
 046  CONST_49  H12  N43  C40  N39   180.00   0.0  0
 046  CONST_50  O17  C16  N14  C11     0.00   0.0  0
 046  CONST_51  O46  C45  N43  C40     0.00   0.0  0
 046  CONST_52  C47  C45  N43  C40   180.00   0.0  0
 046  Var_01    C25  C22  C19  N18   -11.50  30.0  1
 046  Var_02    C32  C25  C22  C19  -172.43  30.0  1
 046  Var_03    C25  C26  N18  C19    -6.14  30.0  1
 046  Var_04    C26  N18  C19  C22    11.22  30.0  1
 046  Var_05    N61  C62  C65  N54   -57.32  30.0  1
 046  Var_06    N61  C58  C55  N54    57.43  30.0  1
 046  Var_07    C62  C65  N54  C55    56.76  30.0  1
 046  Var_08    C62  N61  C58  C55   -57.59  30.0  1
 046  Var_09    C65  C62  N61  C58    57.57  30.0  1
 046  Var_10    C65  N54  C55  C58   -56.82  30.0  1
 046  Var_11    N54  C51  C6   C5     56.93  30.0  2
 046  Var_12    C41  C35  O34  C31   179.63  30.0  2
 046  Var_13    C12  C5   C2   F1   -145.23  30.0  3
 046  Var_14    H28  C68  N61  C58    61.49  30.0  3
 046  Var_15    H13  C47  C45  N43    50.12  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
 046  plan-1  C2   0.020
 046  plan-1  C5   0.020
 046  plan-1  C6   0.020
 046  plan-1  C7   0.020
 046  plan-1  C9   0.020
 046  plan-1  C11  0.020
 046  plan-1  C12  0.020
 046  plan-1  N14  0.020
 046  plan-1  C51  0.020
 046  plan-1  H1   0.020
 046  plan-1  H2   0.020
 046  plan-1  H3   0.020
 046  plan-2  O34  0.020
 046  plan-2  C35  0.020
 046  plan-2  N36  0.020
 046  plan-2  C37  0.020
 046  plan-2  N39  0.020
 046  plan-2  C40  0.020
 046  plan-2  C41  0.020
 046  plan-2  N43  0.020
 046  plan-2  H10  0.020
 046  plan-2  H11  0.020
 046  plan-3  N18  0.020
 046  plan-3  C22  0.020
 046  plan-3  C25  0.020
 046  plan-3  C26  0.020
 046  plan-3  C27  0.020
 046  plan-3  C29  0.020
 046  plan-3  C31  0.020
 046  plan-3  C32  0.020
 046  plan-3  O34  0.020
 046  plan-3  H7   0.020
 046  plan-3  H8   0.020
 046  plan-3  H9   0.020
 046  plan-4  C11  0.020
 046  plan-4  N14  0.020
 046  plan-4  C16  0.020
 046  plan-4  O17  0.020
 046  plan-4  N18  0.020
 046  plan-4  C19  0.020
 046  plan-4  C26  0.020
 046  plan-4  H4   0.020
 046  plan-5  C40  0.020
 046  plan-5  N43  0.020
 046  plan-5  C45  0.020
 046  plan-5  O46  0.020
 046  plan-5  C47  0.020
 046  plan-5  H12  0.020

