# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 09:53:03 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2
#
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
 974  974  2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium  ligand  68  41  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_974
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
 974  O1    O  O2    0  -0.462  11.5668  36.3161  12.0975
 974  C11   C  CR6   0   0.194  12.4543  36.0185  11.0738
 974  C12   C  CR16  0  -0.325  11.9671  35.8151   9.8016
 974  C13   C  CR6   0  -0.011  12.8359  35.4319   8.7838
 974  C14   C  CR16  0  -0.259  14.1864  35.2707   9.0863
 974  C15   C  CR16  0  -0.361  14.6703  35.4882  10.3653
 974  C16   C  CR6   0   0.337  13.8057  35.8598  11.3884
 974  O11   O  OH1   0  -0.604  14.1706  36.0911  12.6519
 974  C17   C  C     0   0.337  12.3130  35.2249   7.4054
 974  N11   N  N     0  -0.639  11.3588  35.8938   6.8818
 974  N12   N  NH2   0  -0.805  12.9679  34.2707   6.6861
 974  C1    C  CR6   0   0.360  10.9145  37.7117  13.8375
 974  F1    F  F     0  -0.281  10.2423  36.6775  14.3359
 974  C2    C  CR6   0   0.253  10.8541  38.9714  14.4586
 974  C3    C  CR6   0   0.361  11.5662  39.9992  13.7932
 974  F2    F  F     0  -0.277  11.6838  41.1932  14.3675
 974  C4    C  CR6   0   0.482  12.2139  39.7862  12.6097
 974  N5    N  NR16  1  -0.709  12.2065  38.5478  12.0695
 974  C6    C  CR6   0   0.559  11.5972  37.5089  12.6638
 974  N31   N  NT    0  -0.494  10.2023  39.1958  15.6097
 974  C32   C  CH2   0  -0.307  10.1255  38.2112  16.6822
 974  C33   C  CH1   0  -0.375  10.5750  38.8822  17.9860
 974  C34   C  CH2   0  -0.446   9.7155  40.1164  18.2933
 974  C35   C  CH2   0  -0.443   9.7654  41.0903  17.1235
 974  C36   C  CH2   0  -0.328   9.3844  40.3883  15.8336
 974  C37   C  C     0   0.557  10.5591  37.9435  19.1668
 974  O31   O  OH1   0  -0.589   9.5172  37.1222  19.1600
 974  O32   O  O     0  -0.440  11.3821  37.9605  20.0478
 974  C21   C  CR6   0   0.363  12.5168  41.9688  11.7863
 974  C22   C  CR16  0  -0.314  11.2024  42.2419  11.4482
 974  C23   C  CR16  0  -0.236  10.8437  43.5662  11.2511
 974  C24   C  CR16  0  -0.294  11.7797  44.5830  11.3672
 974  C25   C  CR6   0   0.046  13.1072  44.2861  11.6754
 974  C26   C  CR16  0  -0.351  13.4702  42.9579  11.9017
 974  C27   C  CR5   0   0.435  14.1373  45.3150  11.8262
 974  N21   N  NR5   0  -0.446  14.2332  46.4482  11.0834
 974  C30   C  CH3   0  -0.549  13.4156  46.8685   9.9637
 974  N22   N  N     0  -0.450  15.1112  45.2407  12.7067
 974  C28   C  CR15  0  -0.107  15.3278  47.1268  11.5342
 974  C29   C  CR15  0  -0.220  15.8553  46.3650  12.5374
 974  H12   H  HCR6  0   0.294  10.9054  35.9305   9.6213
 974  H14   H  HCR6  0   0.280  14.8857  34.9882   8.3105
 974  H15   H  HCR6  0   0.297  15.7265  35.3654  10.5714
 974  HO11  H  HOH1  0   0.494  15.1242  35.9894  12.7624
 974  HN11  H  H     0   0.335  11.0539  36.6394   7.4965
 974  H121  H  HNH2  0   0.387  12.5626  34.0336   5.7944
 974  H122  H  HNH2  0   0.394  13.3646  33.4883   7.1797
 974  HN5   H  HNR6  0   0.474  12.6609  38.4238  11.1667
 974  H321  H  HCH2  0   0.261   9.1033  37.8332  16.7650
 974  H322  H  HCH2  0   0.291  10.7866  37.3761  16.4689
 974  H33   H  HCH1  0   0.285  11.6113  39.2071  17.8602
 974  H341  H  HCH2  0   0.244   8.6814  39.8077  18.4731
 974  H342  H  HCH2  0   0.264  10.0705  40.6011  19.2039
 974  H351  H  HCH2  0   0.258   9.0719  41.9151  17.2926
 974  H352  H  HCH2  0   0.241  10.7659  41.5197  17.0330
 974  H361  H  HCH2  0   0.279   9.4368  41.0540  14.9777
 974  H362  H  HCH2  0   0.270   8.3450  40.0475  15.8946
 974  HO31  H  HOH1  0   0.486   9.5252  36.5647  19.9533
 974  H22   H  HCR6  0   0.297  10.4675  41.4548  11.3333
 974  H23   H  HCR6  0   0.278   9.8186  43.8077  11.0060
 974  H24   H  HCR6  0   0.270  11.4569  45.6064  11.2388
 974  H26   H  HCR6  0   0.279  14.4904  42.7052  12.1585
 974  H301  H  HCH3  0   0.278  14.0084  47.5115   9.3189
 974  H302  H  HCH3  0   0.270  13.0959  46.0064   9.3838
 974  H303  H  HCH3  0   0.265  12.5392  47.4228  10.2956
 974  H28   H  HCR5  0   0.291  15.6320  48.0657  11.1027
 974  H29   H  HCR5  0   0.252  16.7275  46.5710  13.1384
 974  O2    O  O2    0  -0.473  12.9606  40.6636  11.9579

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
 974  O1   C11   single    1.387  0.020  1.387
 974  O1   C6    single    1.321  0.020  1.321
 974  C11  C12   aromatic  1.377  0.020  1.377
 974  C11  C16   aromatic  1.397  0.020  1.397
 974  C12  C13   aromatic  1.392  0.020  1.392
 974  C12  H12   single    0.930  0.020  1.080
 974  C13  C14   aromatic  1.393  0.020  1.393
 974  C13  C17   single    1.489  0.020  1.489
 974  C14  C15   aromatic  1.385  0.020  1.385
 974  C14  H14   single    0.930  0.020  1.080
 974  C15  C16   aromatic  1.390  0.020  1.390
 974  C15  H15   single    0.930  0.020  1.080
 974  C16  O11   single    1.335  0.020  1.335
 974  O11  HO11  single    0.850  0.020  0.980
 974  C17  N11   double    1.278  0.020  1.278
 974  C17  N12   single    1.363  0.020  1.363
 974  N11  HN11  single    0.890  0.020  1.040
 974  N12  H121  single    0.890  0.020  1.040
 974  N12  H122  single    0.890  0.020  1.040
 974  C1   F1    single    1.330  0.020  1.330
 974  C1   C2    aromatic  1.406  0.020  1.406
 974  C1   C6    aromatic  1.373  0.020  1.373
 974  C2   C3    aromatic  1.416  0.020  1.416
 974  C2   N31   single    1.342  0.020  1.342
 974  C3   F2    single    1.330  0.020  1.330
 974  C3   C4    aromatic  1.366  0.020  1.366
 974  C4   N5    aromatic  1.351  0.020  1.351
 974  C4   O2    single    1.324  0.020  1.324
 974  N5   C6    aromatic  1.343  0.020  1.343
 974  N5   HN5   single    0.860  0.020  1.020
 974  N31  C32   single    1.458  0.020  1.458
 974  N31  C36   single    1.463  0.020  1.463
 974  C32  C33   single    1.534  0.020  1.534
 974  C32  H321  single    0.970  0.020  1.090
 974  C32  H322  single    0.970  0.020  1.090
 974  C33  C34   single    1.535  0.020  1.535
 974  C33  C37   single    1.509  0.020  1.509
 974  C33  H33   single    0.970  0.020  1.090
 974  C34  C35   single    1.523  0.020  1.523
 974  C34  H341  single    0.970  0.020  1.090
 974  C34  H342  single    0.970  0.020  1.090
 974  C35  C36   single    1.517  0.020  1.517
 974  C35  H351  single    0.970  0.020  1.090
 974  C35  H352  single    0.970  0.020  1.090
 974  C36  H361  single    0.970  0.020  1.090
 974  C36  H362  single    0.970  0.020  1.090
 974  C37  O31   single    1.327  0.020  1.327
 974  C37  O32   double    1.206  0.020  1.206
 974  O31  HO31  single    0.850  0.020  0.980
 974  O2   C21   single    1.389  0.020  1.389
 974  C21  C22   aromatic  1.384  0.020  1.384
 974  C21  C26   aromatic  1.379  0.020  1.379
 974  C22  C23   aromatic  1.386  0.020  1.386
 974  C22  H22   single    0.930  0.020  1.080
 974  C23  C24   aromatic  1.387  0.020  1.387
 974  C23  H23   single    0.930  0.020  1.080
 974  C24  C25   aromatic  1.395  0.020  1.395
 974  C24  H24   single    0.930  0.020  1.080
 974  C25  C26   aromatic  1.395  0.020  1.395
 974  C25  C27   single    1.464  0.020  1.464
 974  C26  H26   single    0.930  0.020  1.080
 974  C27  N21   aromatic  1.358  0.020  1.358
 974  C27  N22   aromatic  1.315  0.020  1.315
 974  N21  C30   single    1.449  0.020  1.449
 974  N21  C28   aromatic  1.365  0.020  1.365
 974  C30  H301  single    0.970  0.020  1.090
 974  C30  H302  single    0.970  0.020  1.090
 974  C30  H303  single    0.970  0.020  1.090
 974  N22  C29   aromatic  1.359  0.020  1.359
 974  C28  C29   aromatic  1.366  0.020  1.366
 974  C28  H28   single    0.930  0.020  1.080
 974  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
 974  C6    O1   C11   119.71  3.000
 974  C16   C11  C12   122.24  3.000
 974  C16   C11  O1    118.50  3.000
 974  C12   C11  O1    119.15  3.000
 974  H12   C12  C13   121.29  3.000
 974  H12   C12  C11   119.00  3.000
 974  C13   C12  C11   119.69  3.000
 974  C17   C13  C14   121.69  3.000
 974  C17   C13  C12   119.74  3.000
 974  C14   C13  C12   118.56  3.000
 974  H14   C14  C15   118.52  3.000
 974  H14   C14  C13   120.06  3.000
 974  C15   C14  C13   121.41  3.000
 974  H15   C15  C16   119.79  3.000
 974  H15   C15  C14   119.91  3.000
 974  C16   C15  C14   120.30  3.000
 974  O11   C16  C15   124.94  3.000
 974  O11   C16  C11   117.25  3.000
 974  C15   C16  C11   117.80  3.000
 974  HO11  O11  C16   111.10  3.000
 974  N12   C17  N11   120.62  3.000
 974  N12   C17  C13   114.66  3.000
 974  N11   C17  C13   124.68  3.000
 974  HN11  N11  C17   111.19  3.000
 974  H122  N12  H121  114.18  3.000
 974  H122  N12  C17   118.36  3.000
 974  H121  N12  C17   116.01  3.000
 974  C6    C1   C2    122.10  3.000
 974  C6    C1   F1    117.18  3.000
 974  C2    C1   F1    120.62  3.000
 974  N31   C2   C3    121.73  3.000
 974  N31   C2   C1    123.35  3.000
 974  C3    C2   C1    114.90  3.000
 974  C4    C3   F2    118.18  3.000
 974  C4    C3   C2    122.16  3.000
 974  F2    C3   C2    119.54  3.000
 974  O2    C4   N5    114.44  3.000
 974  O2    C4   C3    126.21  3.000
 974  N5    C4   C3    119.13  3.000
 974  HN5   N5   C6    120.04  3.000
 974  HN5   N5   C4    117.62  3.000
 974  C6    N5   C4    122.32  3.000
 974  N5    C6   C1    119.32  3.000
 974  N5    C6   O1    121.29  3.000
 974  C1    C6   O1    119.24  3.000
 974  C36   N31  C32   114.10  3.000
 974  C36   N31  C2    122.63  3.000
 974  C32   N31  C2    122.94  3.000
 974  H322  C32  H321  108.55  3.000
 974  H322  C32  C33   108.96  3.000
 974  H321  C32  C33   111.16  3.000
 974  H322  C32  N31   110.05  3.000
 974  H321  C32  N31   109.79  3.000
 974  C33   C32  N31   108.33  3.000
 974  H33   C33  C37   106.56  3.000
 974  H33   C33  C34   108.35  3.000
 974  C37   C33  C34   109.74  3.000
 974  H33   C33  C32   108.06  3.000
 974  C37   C33  C32   112.96  3.000
 974  C34   C33  C32   110.97  3.000
 974  H342  C34  H341  107.20  3.000
 974  H342  C34  C35   110.26  3.000
 974  H341  C34  C35   109.73  3.000
 974  H342  C34  C33   110.00  3.000
 974  H341  C34  C33   109.59  3.000
 974  C35   C34  C33   110.00  3.000
 974  H352  C35  H351  107.33  3.000
 974  H352  C35  C36   109.96  3.000
 974  H351  C35  C36   108.79  3.000
 974  H352  C35  C34   110.18  3.000
 974  H351  C35  C34   110.10  3.000
 974  C36   C35  C34   110.42  3.000
 974  H362  C36  H361  106.29  3.000
 974  H362  C36  C35   109.56  3.000
 974  H361  C36  C35   111.99  3.000
 974  H362  C36  N31   106.58  3.000
 974  H361  C36  N31   110.62  3.000
 974  C35   C36  N31   111.52  3.000
 974  O32   C37  O31   123.26  3.000
 974  O32   C37  C33   123.78  3.000
 974  O31   C37  C33   112.93  3.000
 974  HO31  O31  C37   110.20  3.000
 974  C26   C21  C22   122.38  3.000
 974  C26   C21  O2    116.29  3.000
 974  C22   C21  O2    121.25  3.000
 974  H22   C22  C23   120.24  3.000
 974  H22   C22  C21   121.79  3.000
 974  C23   C22  C21   117.96  3.000
 974  H23   C23  C24   119.68  3.000
 974  H23   C23  C22   119.40  3.000
 974  C24   C23  C22   120.92  3.000
 974  H24   C24  C25   120.80  3.000
 974  H24   C24  C23   118.86  3.000
 974  C25   C24  C23   120.32  3.000
 974  C27   C25  C26   117.99  3.000
 974  C27   C25  C24   122.89  3.000
 974  C26   C25  C24   119.08  3.000
 974  H26   C26  C25   120.41  3.000
 974  H26   C26  C21   120.29  3.000
 974  C25   C26  C21   119.31  3.000
 974  N22   C27  N21   111.17  3.000
 974  N22   C27  C25   123.40  3.000
 974  N21   C27  C25   125.43  3.000
 974  C28   N21  C30   124.32  3.000
 974  C28   N21  C27   106.91  3.000
 974  C30   N21  C27   128.67  3.000
 974  H303  C30  H302  109.24  3.000
 974  H303  C30  H301  108.59  3.000
 974  H302  C30  H301  108.26  3.000
 974  H303  C30  N21   111.49  3.000
 974  H302  C30  N21   110.37  3.000
 974  H301  C30  N21   108.81  3.000
 974  C29   N22  C27   105.99  3.000
 974  H28   C28  C29   132.18  3.000
 974  H28   C28  N21   121.85  3.000
 974  C29   C28  N21   105.97  3.000
 974  H29   C29  C28   127.94  3.000
 974  H29   C29  N22   122.09  3.000
 974  C28   C29  N22   109.97  3.000
 974  C21   O2   C4    120.23  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
 974  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 974  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 974  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 974  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 974  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 974  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 974  CONST_07  C4    C3   C2   C1      0.00   0.0  0
 974  CONST_08  C4    N5   C6   C1      0.00   0.0  0
 974  CONST_09  N5    C6   C1   C2      0.00   0.0  0
 974  CONST_10  N5    C4   C3   C2      0.00   0.0  0
 974  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 974  CONST_12  C6    N5   C4   C3      0.00   0.0  0
 974  CONST_13  C24   C23  C22  C21     0.00   0.0  0
 974  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 974  CONST_15  C27   C25  C26  C21   180.00   0.0  0
 974  CONST_16  C25   C26  C21  C22     0.00   0.0  0
 974  CONST_17  C25   C24  C23  C22     0.00   0.0  0
 974  CONST_18  C26   C21  C22  C23     0.00   0.0  0
 974  CONST_19  C26   C25  C24  C23     0.00   0.0  0
 974  CONST_20  C27   C25  C24  C23   180.00   0.0  0
 974  CONST_23  C28   N21  C27  C25   180.00   0.0  0
 974  CONST_24  C29   N22  C27  C25   180.00   0.0  0
 974  CONST_27  C29   C28  N21  C27     0.00   0.0  0
 974  CONST_28  C28   C29  N22  C27     0.00   0.0  0
 974  CONST_29  C29   N22  C27  N21     0.00   0.0  0
 974  CONST_30  N22   C29  C28  N21     0.00   0.0  0
 974  CONST_31  C28   N21  C27  N22     0.00   0.0  0
 974  CONST_32  N31   C2   C3   C4    180.00   0.0  0
 974  CONST_33  N31   C2   C1   C6    180.00   0.0  0
 974  CONST_34  C13   C12  C11  O1    180.00   0.0  0
 974  CONST_35  C15   C16  C11  O1    180.00   0.0  0
 974  CONST_36  C2    C1   C6   O1    180.00   0.0  0
 974  CONST_37  C4    N5   C6   O1    180.00   0.0  0
 974  CONST_38  C17   C13  C12  C11   180.00   0.0  0
 974  CONST_39  O11   C16  C11  C12   180.00   0.0  0
 974  CONST_40  O11   C16  C15  C14   180.00   0.0  0
 974  CONST_41  C17   C13  C14  C15   180.00   0.0  0
 974  CONST_42  F2    C3   C2   C1    180.00   0.0  0
 974  CONST_43  C3    C2   C1   F1    180.00   0.0  0
 974  CONST_44  N31   C2   C1   F1      0.00   0.0  0
 974  CONST_45  N5    C6   C1   F1    180.00   0.0  0
 974  CONST_46  O2    C4   C3   C2    180.00   0.0  0
 974  CONST_47  N31   C2   C3   F2      0.00   0.0  0
 974  CONST_48  N5    C4   C3   F2    180.00   0.0  0
 974  CONST_49  O2    C4   N5   C6    180.00   0.0  0
 974  CONST_50  C23   C22  C21  O2    180.00   0.0  0
 974  CONST_51  C25   C26  C21  O2    180.00   0.0  0
 974  CONST_52  C30   N21  C27  C25     0.00   0.0  0
 974  CONST_53  N22   C27  N21  C30   180.00   0.0  0
 974  CONST_54  C29   C28  N21  C30   180.00   0.0  0
 974  CONST_55  H15   C15  C16  C11   180.00   0.0  0
 974  CONST_56  H14   C14  C13  C12   180.00   0.0  0
 974  CONST_57  H12   C12  C13  C14   180.00   0.0  0
 974  CONST_58  HN5   N5   C6   C1    180.00   0.0  0
 974  CONST_59  H23   C23  C22  C21   180.00   0.0  0
 974  CONST_60  H26   C26  C21  C22   180.00   0.0  0
 974  CONST_61  H24   C24  C23  C22   180.00   0.0  0
 974  CONST_62  H22   C22  C23  C24   180.00   0.0  0
 974  CONST_63  H28   C28  N21  C27   180.00   0.0  0
 974  CONST_64  H29   C29  N22  C27   180.00   0.0  0
 974  CONST_65  HN11  N11  C17  C13     0.00   0.0  0
 974  CONST_66  H121  N12  C17  C13   180.00   0.0  0
 974  CONST_68  HO31  O31  C37  C33   180.00   0.0  0
 974  Var_01    C32   N31  C2   C1     34.64  30.0  2
 974  Var_02    C33   C32  N31  C2    127.88  30.0  1
 974  Var_03    C35   C36  N31  C2   -128.43  30.0  1
 974  Var_04    C34   C35  C36  N31   -53.93  30.0  1
 974  Var_05    C36   C35  C34  C33    53.73  30.0  1
 974  Var_06    C1    C6   O1   C11  -167.08  30.0  2
 974  Var_07    C22   C21  O2   C4    -42.38  30.0  2
 974  Var_08    N11   C17  C13  C12    33.85  30.0  2
 974  Var_09    H301  C30  N21  C27  -152.45  30.0  2

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
 974  chir_01  C33  C32  C34  C37  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
 974  plan-1  C25   0.020
 974  plan-1  C27   0.020
 974  plan-1  N21   0.020
 974  plan-1  C30   0.020
 974  plan-1  N22   0.020
 974  plan-1  C28   0.020
 974  plan-1  C29   0.020
 974  plan-1  H28   0.020
 974  plan-1  H29   0.020
 974  plan-2  O1    0.020
 974  plan-2  C11   0.020
 974  plan-2  C12   0.020
 974  plan-2  C13   0.020
 974  plan-2  C14   0.020
 974  plan-2  C15   0.020
 974  plan-2  C16   0.020
 974  plan-2  O11   0.020
 974  plan-2  C17   0.020
 974  plan-2  H12   0.020
 974  plan-2  H14   0.020
 974  plan-2  H15   0.020
 974  plan-3  O1    0.020
 974  plan-3  C1    0.020
 974  plan-3  F1    0.020
 974  plan-3  C2    0.020
 974  plan-3  C3    0.020
 974  plan-3  F2    0.020
 974  plan-3  C4    0.020
 974  plan-3  N5    0.020
 974  plan-3  C6    0.020
 974  plan-3  N31   0.020
 974  plan-3  HN5   0.020
 974  plan-3  O2    0.020
 974  plan-4  C21   0.020
 974  plan-4  C22   0.020
 974  plan-4  C23   0.020
 974  plan-4  C24   0.020
 974  plan-4  C25   0.020
 974  plan-4  C26   0.020
 974  plan-4  C27   0.020
 974  plan-4  H22   0.020
 974  plan-4  H23   0.020
 974  plan-4  H24   0.020
 974  plan-4  H26   0.020
 974  plan-4  O2    0.020
 974  plan-5  C33   0.020
 974  plan-5  C37   0.020
 974  plan-5  O31   0.020
 974  plan-5  O32   0.020
 974  plan-5  HO31  0.020
 974  plan-6  C13   0.020
 974  plan-6  C17   0.020
 974  plan-6  N11   0.020
 974  plan-6  N12   0.020
 974  plan-6  HN11  0.020
 974  plan-6  H121  0.020
 974  plan-6  H122  0.020

