# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:07:57 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: [(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]sulfanyl}-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15
#
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
 1FA  1FA  '[(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]sulfanyl}-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid'  ligand  68  42  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1FA
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
 1FA  F25   F  F      0  -0.313  -7.9578  -2.3436   1.5925
 1FA  C24   C  CT     0   1.053  -7.6400  -1.9851   0.3395
 1FA  F27   F  F      0  -0.309  -7.7855  -3.0787  -0.4188
 1FA  F26   F  F      0  -0.302  -8.5621  -1.1043  -0.0580
 1FA  C21   C  C      0  -0.197  -6.2504  -1.4337   0.2633
 1FA  C22   C  C1     0  -0.260  -5.1705  -2.3109   0.2999
 1FA  C23   C  C1     0  -0.281  -3.8790  -1.8204   0.2657
 1FA  C20   C  C1     0  -0.270  -6.0325  -0.0631   0.1974
 1FA  C19   C  C1     0  -0.275  -4.7401   0.4306   0.1624
 1FA  C18   C  C      0  -0.115  -3.6512  -0.4427   0.1956
 1FA  C17   C  CSP    0   0.141  -2.3239   0.0641   0.1548
 1FA  C16   C  CSP    0   0.150  -1.1984   0.4958   0.1185
 1FA  C3    C  CR6    0   0.054   0.1401   0.9905   0.0703
 1FA  C4    C  CR16   0  -0.320   1.2013   0.0896   0.1260
 1FA  N2    N  N      0  -0.435   0.2898   2.3093  -0.0297
 1FA  C1    C  CR6    0   0.040   1.5350   2.7787  -0.0835
 1FA  C7    C  CSP    0   0.152   1.6894   4.1967  -0.1849
 1FA  C8    C  CSP    0   0.070   1.8394   5.3884  -0.2649
 1FA  C9    C  CH2    0  -0.462   2.0183   6.8323  -0.3685
 1FA  N10   N  NT     0  -0.427   3.3548   7.2455   0.0111
 1FA  C11   C  CH2    0  -0.310   4.3671   6.7539  -0.9083
 1FA  C12   C  CH2    0  -0.187   5.7393   7.2131  -0.4551
 1FA  O13   O  O2     0  -0.484   5.8092   8.6180  -0.3495
 1FA  C14   C  CH2    0  -0.190   4.8312   9.1008   0.5446
 1FA  C15   C  CH2    0  -0.309   3.4349   8.6929   0.1161
 1FA  C6    C  CR16   0  -0.343   2.6653   1.9669  -0.0462
 1FA  C5    C  CR6    0  -0.029   2.4953   0.5899   0.0638
 1FA  S28   S  S2     0   0.110   3.9380  -0.4111   0.1129
 1FA  C29   C  C      0  -0.319   3.2834  -2.0442   0.2466
 1FA  C30   C  C1     0  -0.206   3.1920  -2.6570   1.4910
 1FA  C31   C  C1     0  -0.403   2.6993  -3.9488   1.6190
 1FA  C34   C  C      0   0.181   2.8648  -2.7476  -0.8808
 1FA  C35   C  CH2    0  -0.495   2.8781  -2.3235  -2.3216
 1FA  C36   C  CH2    0  -0.463   1.9434  -3.3426  -2.9939
 1FA  C37   C  CH2    0  -0.476   1.9797  -4.5934  -2.0992
 1FA  C33   C  C      0  -0.024   2.3623  -4.0315  -0.7599
 1FA  C32   C  C      0   0.347   2.2794  -4.6542   0.4873
 1FA  O38   O  O2     0  -0.443   1.7913  -5.8978   0.4972
 1FA  C39   C  CH2    0  -0.335   1.6445  -6.5724   1.7350
 1FA  C40   C  C      0   0.383   1.0253  -7.9637   1.5217
 1FA  O42   O  O      0  -0.589   0.7508  -8.3155   0.3660
 1FA  O41   O  OC    -1  -0.622   0.8643  -8.6015   2.5804
 1FA  H22   H  H      0   0.283  -5.3220  -3.3809   0.3516
 1FA  H23   H  H      0   0.277  -3.0424  -2.5048   0.2915
 1FA  H20   H  H      0   0.281  -6.8576   0.6345   0.1697
 1FA  H19   H  H      0   0.276  -4.5743   1.4977   0.1082
 1FA  H4    H  HCR6   0   0.287   1.0060  -0.9695   0.2179
 1FA  H91   H  HCH2   0   0.247   1.7553   7.1471  -1.3926
 1FA  H92   H  HCH2   0   0.283   1.2982   7.3195   0.2954
 1FA  H111  H  HCH2   0   0.248   4.3528   5.6616  -0.9233
 1FA  H112  H  HCH2   0   0.204   4.1794   7.0966  -1.9405
 1FA  H121  H  HCH2   0   0.203   5.9781   6.7438   0.5097
 1FA  H122  H  HCH2   0   0.239   6.4943   6.9000  -1.1776
 1FA  H141  H  HCH2   0   0.203   5.0224   8.7276   1.5607
 1FA  H142  H  HCH2   0   0.239   4.9127  10.1885   0.5650
 1FA  H151  H  HCH2   0   0.204   3.1786   9.1873  -0.8364
 1FA  H152  H  HCH2   0   0.248   2.7185   9.0421   0.8640
 1FA  H6    H  HCR6   0   0.288   3.6508   2.4104  -0.1007
 1FA  H30   H  H      0   0.272   3.5037  -2.1226   2.3792
 1FA  H31   H  H      0   0.282   2.6444  -4.3859   2.6062
 1FA  H351  H  HCH2   0   0.250   2.5543  -1.2922  -2.4696
 1FA  H352  H  HCH2   0   0.256   3.8977  -2.3912  -2.7136
 1FA  H361  H  HCH2   0   0.241   0.9284  -2.9412  -3.0110
 1FA  H362  H  HCH2   0   0.240   2.2270  -3.5541  -4.0240
 1FA  H371  H  HCH2   0   0.248   1.0267  -5.1243  -2.0839
 1FA  H372  H  HCH2   0   0.247   2.7325  -5.3110  -2.4410
 1FA  H391  H  HCH2   0   0.231   2.6173  -6.6834   2.2292
 1FA  H392  H  HCH2   0   0.231   1.0034  -5.9963   2.4131

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
 1FA  F25  C24   single    1.341  0.020  1.341
 1FA  C24  C21   single    1.497  0.020  1.497
 1FA  C24  F26   single    1.336  0.020  1.336
 1FA  C24  F27   single    1.339  0.020  1.339
 1FA  C21  C22   aromatic  1.392  0.020  1.392
 1FA  C21  C20   aromatic  1.389  0.020  1.389
 1FA  C22  C23   aromatic  1.382  0.020  1.382
 1FA  C22  H22   single    0.930  0.020  1.080
 1FA  C23  C18   aromatic  1.398  0.020  1.398
 1FA  C23  H23   single    0.930  0.020  1.080
 1FA  C20  C19   aromatic  1.384  0.020  1.384
 1FA  C20  H20   single    0.930  0.020  1.080
 1FA  C19  C18   aromatic  1.396  0.020  1.396
 1FA  C19  H19   single    0.930  0.020  1.080
 1FA  C18  C17   single    1.421  0.020  1.421
 1FA  C17  C16   triple    1.206  0.020  1.206
 1FA  C16  C3    single    1.428  0.020  1.428
 1FA  C3   N2    aromatic  1.331  0.020  1.331
 1FA  C3   C4    aromatic  1.393  0.020  1.393
 1FA  C4   C5    aromatic  1.389  0.020  1.389
 1FA  C4   H4    single    0.930  0.020  1.080
 1FA  N2   C1    aromatic  1.332  0.020  1.332
 1FA  C1   C6    aromatic  1.392  0.020  1.392
 1FA  C1   C7    single    1.430  0.020  1.430
 1FA  C7   C8    triple    1.204  0.020  1.204
 1FA  C8   C9    single    1.459  0.020  1.459
 1FA  C9   N10   single    1.449  0.020  1.449
 1FA  C9   H91   single    0.970  0.020  1.090
 1FA  C9   H92   single    0.970  0.020  1.090
 1FA  N10  C15   single    1.453  0.020  1.453
 1FA  N10  C11   single    1.453  0.020  1.453
 1FA  C11  C12   single    1.516  0.020  1.516
 1FA  C11  H111  single    0.970  0.020  1.090
 1FA  C11  H112  single    0.970  0.020  1.090
 1FA  C12  O13   single    1.411  0.020  1.411
 1FA  C12  H121  single    0.970  0.020  1.090
 1FA  C12  H122  single    0.970  0.020  1.090
 1FA  O13  C14   single    1.410  0.020  1.410
 1FA  C14  C15   single    1.516  0.020  1.516
 1FA  C14  H141  single    0.970  0.020  1.090
 1FA  C14  H142  single    0.970  0.020  1.090
 1FA  C15  H151  single    0.970  0.020  1.090
 1FA  C15  H152  single    0.970  0.020  1.090
 1FA  C6   C5    aromatic  1.392  0.020  1.392
 1FA  C6   H6    single    0.930  0.020  1.080
 1FA  C5   S28   single    1.757  0.020  1.757
 1FA  S28  C29   single    1.764  0.020  1.764
 1FA  C29  C30   aromatic  1.390  0.020  1.390
 1FA  C29  C34   aromatic  1.393  0.020  1.393
 1FA  C30  C31   aromatic  1.388  0.020  1.388
 1FA  C30  H30   single    0.930  0.020  1.080
 1FA  C31  C32   aromatic  1.398  0.020  1.398
 1FA  C31  H31   single    0.930  0.020  1.080
 1FA  C34  C35   single    1.502  0.020  1.502
 1FA  C34  C33   aromatic  1.384  0.020  1.384
 1FA  C35  C36   single    1.538  0.020  1.538
 1FA  C35  H351  single    0.970  0.020  1.090
 1FA  C35  H352  single    0.970  0.020  1.090
 1FA  C36  C37   single    1.538  0.020  1.538
 1FA  C36  H361  single    0.970  0.020  1.090
 1FA  C36  H362  single    0.970  0.020  1.090
 1FA  C37  C33   single    1.502  0.020  1.502
 1FA  C37  H371  single    0.970  0.020  1.090
 1FA  C37  H372  single    0.970  0.020  1.090
 1FA  C33  C32   aromatic  1.396  0.020  1.396
 1FA  C32  O38   single    1.336  0.020  1.336
 1FA  O38  C39   single    1.417  0.020  1.417
 1FA  C39  C40   single    1.538  0.020  1.538
 1FA  C39  H391  single    0.970  0.020  1.090
 1FA  C39  H392  single    0.970  0.020  1.090
 1FA  C40  O42   deloc     1.239  0.020  1.239
 1FA  C40  O41   deloc     1.246  0.020  1.246

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
 1FA  C21   C24  F26   112.50  3.000
 1FA  F26   C24  F27   107.17  3.000
 1FA  C21   C24  F27   111.90  3.000
 1FA  F27   C24  F25   106.56  3.000
 1FA  F26   C24  F25   106.90  3.000
 1FA  C21   C24  F25   111.47  3.000
 1FA  C20   C21  C22   120.09  3.000
 1FA  C20   C21  C24   120.76  3.000
 1FA  C22   C21  C24   119.13  3.000
 1FA  H22   C22  C23   118.89  3.000
 1FA  H22   C22  C21   121.06  3.000
 1FA  C23   C22  C21   120.05  3.000
 1FA  H23   C23  C18   119.92  3.000
 1FA  H23   C23  C22   119.86  3.000
 1FA  C18   C23  C22   120.22  3.000
 1FA  H20   C20  C19   118.82  3.000
 1FA  H20   C20  C21   121.21  3.000
 1FA  C19   C20  C21   119.97  3.000
 1FA  H19   C19  C18   119.93  3.000
 1FA  H19   C19  C20   119.77  3.000
 1FA  C18   C19  C20   120.30  3.000
 1FA  C17   C18  C19   120.30  3.000
 1FA  C17   C18  C23   120.33  3.000
 1FA  C19   C18  C23   119.37  3.000
 1FA  C16   C17  C18   180.00  3.000
 1FA  C3    C16  C17   180.00  3.000
 1FA  N2    C3   C4    123.92  3.000
 1FA  C4    C3   C16   119.26  3.000
 1FA  N2    C3   C16   116.83  3.000
 1FA  H4    C4   C5    121.68  3.000
 1FA  H4    C4   C3    119.96  3.000
 1FA  C5    C4   C3    118.36  3.000
 1FA  C1    N2   C3    117.22  3.000
 1FA  C6    C1   C7    119.50  3.000
 1FA  C7    C1   N2    116.96  3.000
 1FA  C6    C1   N2    123.54  3.000
 1FA  C8    C7   C1    180.00  3.000
 1FA  C9    C8   C7    180.00  3.000
 1FA  H92   C9   H91   106.22  3.000
 1FA  H92   C9   N10   108.73  3.000
 1FA  H91   C9   N10   112.43  3.000
 1FA  H92   C9   C8    108.48  3.000
 1FA  H91   C9   C8    108.61  3.000
 1FA  N10   C9   C8    112.13  3.000
 1FA  C15   N10  C11   110.13  3.000
 1FA  C11   N10  C9    112.34  3.000
 1FA  C15   N10  C9    110.71  3.000
 1FA  H112  C11  H111  107.18  3.000
 1FA  H112  C11  C12   109.84  3.000
 1FA  H111  C11  C12   108.58  3.000
 1FA  H112  C11  N10   111.61  3.000
 1FA  H111  C11  N10   109.74  3.000
 1FA  C12   C11  N10   109.81  3.000
 1FA  H122  C12  H121  107.97  3.000
 1FA  H122  C12  O13   107.52  3.000
 1FA  H121  C12  O13   110.41  3.000
 1FA  H122  C12  C11   109.96  3.000
 1FA  H121  C12  C11   109.25  3.000
 1FA  O13   C12  C11   111.64  3.000
 1FA  C14   O13  C12   110.74  3.000
 1FA  H142  C14  H141  107.95  3.000
 1FA  H142  C14  C15   110.01  3.000
 1FA  H141  C14  C15   109.27  3.000
 1FA  H142  C14  O13   107.54  3.000
 1FA  H141  C14  O13   110.44  3.000
 1FA  C15   C14  O13   111.55  3.000
 1FA  H152  C15  H151  107.18  3.000
 1FA  H152  C15  C14   108.92  3.000
 1FA  H151  C15  C14   109.71  3.000
 1FA  H152  C15  N10   109.36  3.000
 1FA  H151  C15  N10   111.78  3.000
 1FA  C14   C15  N10   109.82  3.000
 1FA  H6    C6   C5    121.38  3.000
 1FA  H6    C6   C1    119.95  3.000
 1FA  C5    C6   C1    118.68  3.000
 1FA  S28   C5   C6    117.76  3.000
 1FA  S28   C5   C4    123.97  3.000
 1FA  C6    C5   C4    118.28  3.000
 1FA  C29   S28  C5    103.00  3.000
 1FA  C34   C29  C30   118.82  3.000
 1FA  C34   C29  S28   121.15  3.000
 1FA  C30   C29  S28   120.02  3.000
 1FA  H30   C30  C31   119.07  3.000
 1FA  H30   C30  C29   119.86  3.000
 1FA  C31   C30  C29   121.06  3.000
 1FA  H31   C31  C32   121.33  3.000
 1FA  H31   C31  C30   118.57  3.000
 1FA  C32   C31  C30   120.09  3.000
 1FA  C33   C34  C35   110.43  3.000
 1FA  C33   C34  C29   120.44  3.000
 1FA  C35   C34  C29   129.13  3.000
 1FA  H352  C35  H351  106.64  3.000
 1FA  H352  C35  C36   111.64  3.000
 1FA  H351  C35  C36   112.75  3.000
 1FA  H352  C35  C34   109.53  3.000
 1FA  H351  C35  C34   113.23  3.000
 1FA  C36   C35  C34   103.11  3.000
 1FA  H362  C36  H361  107.38  3.000
 1FA  H362  C36  C37   112.71  3.000
 1FA  H361  C36  C37   109.27  3.000
 1FA  H362  C36  C35   112.58  3.000
 1FA  H361  C36  C35   109.17  3.000
 1FA  C37   C36  C35   105.68  3.000
 1FA  H372  C37  H371  106.62  3.000
 1FA  H372  C37  C33   110.39  3.000
 1FA  H371  C37  C33   113.09  3.000
 1FA  H372  C37  C36   111.57  3.000
 1FA  H371  C37  C36   112.53  3.000
 1FA  C33   C37  C36   102.73  3.000
 1FA  C32   C33  C37   127.91  3.000
 1FA  C32   C33  C34   120.88  3.000
 1FA  C37   C33  C34   111.20  3.000
 1FA  O38   C32  C33   116.33  3.000
 1FA  O38   C32  C31   124.98  3.000
 1FA  C33   C32  C31   118.69  3.000
 1FA  C39   O38  C32   119.18  3.000
 1FA  H392  C39  H391  107.04  3.000
 1FA  H392  C39  C40   109.01  3.000
 1FA  H391  C39  C40   109.16  3.000
 1FA  H392  C39  O38   110.52  3.000
 1FA  H391  C39  O38   110.47  3.000
 1FA  C40   C39  O38   110.57  3.000
 1FA  O41   C40  O42   128.20  3.000
 1FA  O41   C40  C39   113.40  3.000
 1FA  O42   C40  C39   118.40  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
 1FA  CONST_01  C18  C23  C22  C21     0.00   0.0  0
 1FA  CONST_02  C18  C19  C20  C21     0.00   0.0  0
 1FA  CONST_03  C19  C20  C21  C22     0.00   0.0  0
 1FA  CONST_04  C19  C18  C23  C22     0.00   0.0  0
 1FA  CONST_05  C20  C21  C22  C23     0.00   0.0  0
 1FA  CONST_06  C20  C19  C18  C23     0.00   0.0  0
 1FA  CONST_07  C6   C1   N2   C3      0.00   0.0  0
 1FA  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 1FA  CONST_09  C1   N2   C3   C4      0.00   0.0  0
 1FA  CONST_10  C1   C6   C5   C4      0.00   0.0  0
 1FA  CONST_11  C5   C4   C3   N2      0.00   0.0  0
 1FA  CONST_12  C5   C6   C1   N2      0.00   0.0  0
 1FA  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 1FA  CONST_14  C32  C33  C34  C29     0.00   0.0  0
 1FA  CONST_15  C33  C34  C29  C30     0.00   0.0  0
 1FA  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 1FA  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 1FA  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 1FA  CONST_19  C23  C22  C21  C24   180.00   0.0  0
 1FA  CONST_20  C19  C20  C21  C24   180.00   0.0  0
 1FA  CONST_21  C17  C18  C23  C22   180.00   0.0  0
 1FA  CONST_22  C17  C18  C19  C20   180.00   0.0  0
 1FA  CONST_23  C1   N2   C3   C16   180.00   0.0  0
 1FA  CONST_24  C5   C4   C3   C16   180.00   0.0  0
 1FA  CONST_25  C7   C1   N2   C3    180.00   0.0  0
 1FA  CONST_26  S28  C5   C4   C3    180.00   0.0  0
 1FA  CONST_27  S28  C5   C6   C1    180.00   0.0  0
 1FA  CONST_28  C5   C6   C1   C7    180.00   0.0  0
 1FA  CONST_29  C31  C30  C29  S28   180.00   0.0  0
 1FA  CONST_30  C35  C34  C29  S28     0.00   0.0  0
 1FA  CONST_31  C33  C34  C29  S28   180.00   0.0  0
 1FA  CONST_32  O38  C32  C31  C30   180.00   0.0  0
 1FA  CONST_33  O38  C32  C33  C34   180.00   0.0  0
 1FA  CONST_34  O38  C32  C33  C37     0.00   0.0  0
 1FA  CONST_35  H23  C23  C22  C21   180.00   0.0  0
 1FA  CONST_36  H19  C19  C20  C21   180.00   0.0  0
 1FA  CONST_37  H20  C20  C21  C22   180.00   0.0  0
 1FA  CONST_38  H22  C22  C21  C20   180.00   0.0  0
 1FA  CONST_39  H6   C6   C5   C4    180.00   0.0  0
 1FA  CONST_40  H4   C4   C3   N2    180.00   0.0  0
 1FA  CONST_41  H31  C31  C30  C29   180.00   0.0  0
 1FA  CONST_42  H30  C30  C29  C34   180.00   0.0  0
 1FA  Var_01    O13  C14  C15  N10    57.28  30.0  1
 1FA  Var_02    O13  C12  C11  N10   -57.12  30.0  1
 1FA  Var_03    C14  C15  N10  C11   -56.43  30.0  1
 1FA  Var_04    C15  N10  C11  C12    56.33  30.0  1
 1FA  Var_05    C15  C14  O13  C12   -57.71  30.0  1
 1FA  Var_06    C36  C35  C34  C29  -164.46  30.0  1
 1FA  Var_07    C37  C36  C35  C34   -25.17  30.0  1
 1FA  Var_08    C36  C37  C33  C34   -15.51  30.0  1
 1FA  Var_09    C33  C37  C36  C35    24.83  30.0  1
 1FA  Var_10    C30  C29  S28  C5    -97.47  30.0  2
 1FA  Var_11    C22  C21  C24  F25    76.68  30.0  2
 1FA  Var_12    N10  C9   C8   C7   -130.36  30.0  3
 1FA  Var_13    C40  C39  O38  C32   178.10  30.0  3
 1FA  Var_14    O42  C40  C39  O38     0.39  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
 1FA  plan-1  C24  0.020
 1FA  plan-1  C21  0.020
 1FA  plan-1  C22  0.020
 1FA  plan-1  C23  0.020
 1FA  plan-1  C20  0.020
 1FA  plan-1  C19  0.020
 1FA  plan-1  C18  0.020
 1FA  plan-1  C17  0.020
 1FA  plan-1  C16  0.020
 1FA  plan-1  H22  0.020
 1FA  plan-1  H23  0.020
 1FA  plan-1  H20  0.020
 1FA  plan-1  H19  0.020
 1FA  plan-2  C17  0.020
 1FA  plan-2  C16  0.020
 1FA  plan-2  C3   0.020
 1FA  plan-2  C4   0.020
 1FA  plan-2  N2   0.020
 1FA  plan-2  C1   0.020
 1FA  plan-2  C7   0.020
 1FA  plan-2  C8   0.020
 1FA  plan-2  C6   0.020
 1FA  plan-2  C5   0.020
 1FA  plan-2  S28  0.020
 1FA  plan-2  H4   0.020
 1FA  plan-2  H6   0.020
 1FA  plan-3  S28  0.020
 1FA  plan-3  C29  0.020
 1FA  plan-3  C30  0.020
 1FA  plan-3  C31  0.020
 1FA  plan-3  C34  0.020
 1FA  plan-3  C35  0.020
 1FA  plan-3  C37  0.020
 1FA  plan-3  C33  0.020
 1FA  plan-3  C32  0.020
 1FA  plan-3  O38  0.020
 1FA  plan-3  H30  0.020
 1FA  plan-3  H31  0.020
 1FA  plan-4  C39  0.020
 1FA  plan-4  C40  0.020
 1FA  plan-4  O42  0.020
 1FA  plan-4  O41  0.020

