# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 08:35:43 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: {4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C
#
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
 941  941  '{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid'  ligand  79  43  .  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_941
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
 941  C1    C  CR16  0  -0.356  34.3717  29.9626  19.8188
 941  C2    C  CR6   0   0.377  33.7362  29.2537  20.8311
 941  C3    C  CR16  0  -0.334  32.3818  29.4631  21.0733
 941  C4    C  CR16  0  -0.279  31.6746  30.3693  20.3038
 941  C5    C  CR6   0   0.115  32.2892  31.0863  19.2804
 941  C6    C  CR16  0  -0.299  33.6418  30.8668  19.0576
 941  C9    C  CH1   0  -0.147  31.1037  31.4485  17.0721
 941  N1    N  NH1   0  -0.691  30.3292  32.4294  16.3531
 941  C10   C  C     0   0.769  29.9183  32.1842  15.0861
 941  C11   C  C     0   0.545  30.3313  30.1452  17.2906
 941  N2    N  NH1   0  -0.624  29.0465  30.3007  17.6366
 941  C12   C  CH2   0  -0.272  28.1459  29.2062  17.9279
 941  C13   C  CH2   0  -0.471  27.0585  29.6331  18.9016
 941  C14   C  CH2   0  -0.194  26.5303  30.4408  21.2570
 941  C15   C  CH2   0  -0.457  27.6022  30.0545  20.2615
 941  O1    O  O2    0  -0.444  25.7310  29.2906  21.5005
 941  O4    O  O     0  -0.507  30.1063  31.1228  14.5284
 941  O9    O  O2    0  -0.500  29.2902  33.2399  14.5831
 941  C8    C  CH1   0  -0.197  35.6877  28.0437  21.4469
 941  O8    O  O     0  -0.489  30.8945  29.0642  17.2238
 941  C7    C  CH2   0  -0.562  31.5120  32.0471  18.4275
 941  C16   C  C     0   0.526  36.5642  29.1213  22.0894
 941  C24   C  C     0   0.542  35.9788  26.7037  22.1169
 941  O6    O  OH1   0  -0.571  35.3960  26.6194  23.2951
 941  O7    O  O     0  -0.410  36.6785  25.8631  21.6232
 941  C32   C  CR6   0   0.419  24.7258  29.3421  22.3710
 941  C33   C  CR16  0  -0.425  24.4092  30.4984  23.0750
 941  C34   C  CR16  0  -0.214  23.3574  30.4858  23.9823
 941  C35   C  CR16  0  -0.370  22.6100  29.3517  24.2106
 941  C36   C  CR6   0   0.390  22.9099  28.1822  23.5121
 941  C37   C  CR6   0  -0.357  23.9709  28.1545  22.5714
 941  C38   C  C     0   0.669  24.2069  26.8871  21.8637
 941  O11   O  O     0  -0.515  23.5403  25.8808  22.0870
 941  O12   O  O2    0  -0.429  25.1649  26.8839  20.9695
 941  C39   C  CH3   0  -0.425  25.4121  25.6691  20.2591
 941  O13   O  OH1   0  -0.629  22.1589  27.1171  23.7718
 941  O3    O  O     0  -0.402  36.1253  30.0957  22.6309
 941  O5    O  OH1   0  -0.578  37.8405  28.8122  21.9663
 941  O2    O  O2    0  -0.474  34.3392  28.3337  21.6307
 941  C41   C  CT    0   0.187  28.6631  33.2257  13.2693
 941  C42   C  CH3   0  -0.674  27.5796  32.1567  13.1971
 941  C43   C  CH3   0  -0.669  29.7084  33.0620  12.1736
 941  C44   C  CH3   0  -0.659  28.0290  34.6085  13.1762
 941  H1    H  HCR6  0   0.281  35.4235  29.8397  19.5977
 941  H3    H  HCR6  0   0.266  31.8886  28.9158  21.8669
 941  H4    H  HCR6  0   0.254  30.6211  30.5189  20.5085
 941  H6    H  HCR6  0   0.257  34.1535  31.4138  18.2744
 941  H9    H  HCH1  0   0.273  32.0084  31.1831  16.5169
 941  HN1   H  HNH1  0   0.407  30.2315  33.3578  16.7342
 941  HN2   H  HNH1  0   0.394  28.6486  31.2252  17.5692
 941  H121  H  HCH2  0   0.240  28.7247  28.3857  18.3532
 941  H122  H  HCH2  0   0.246  27.6881  28.8325  17.0069
 941  H131  H  HCH2  0   0.252  26.3684  28.7956  19.0169
 941  H132  H  HCH2  0   0.229  26.4759  30.4515  18.4652
 941  H141  H  HCH2  0   0.229  25.9132  31.2561  20.8633
 941  H142  H  HCH2  0   0.243  26.9898  30.7867  22.1884
 941  H151  H  HCH2  0   0.237  28.2588  30.9216  20.1528
 941  H152  H  HCH2  0   0.233  28.2144  29.2529  20.6861
 941  H8    H  HCH1  0   0.323  35.9623  27.9373  20.3912
 941  H71   H  HCH2  0   0.279  32.1102  32.9405  18.2317
 941  H72   H  HCH2  0   0.264  30.6153  32.3775  18.9586
 941  HO6   H  HOH1  0   0.497  35.5953  25.7651  23.7093
 941  H33   H  HCR6  0   0.285  24.9692  31.4108  22.9332
 941  H34   H  HCR6  0   0.270  23.1244  31.3931  24.5246
 941  H35   H  HCR6  0   0.265  21.7953  29.3493  24.9220
 941  H391  H  HCH3  0   0.243  24.5396  25.3560  19.6866
 941  H392  H  HCH3  0   0.251  26.2291  25.8914  19.5793
 941  H393  H  HCH3  0   0.245  25.7101  24.8662  20.9327
 941  H13   H  HOH1  0   0.479  22.4875  26.3740  23.2101
 941  HO5   H  HOH1  0   0.496  38.4011  29.4864  22.3816
 941  H421  H  HCH3  0   0.236  26.8979  32.2384  14.0451
 941  H422  H  HCH3  0   0.237  26.9930  32.3023  12.2892
 941  H423  H  HCH3  0   0.248  27.9862  31.1486  13.1717
 941  H431  H  HCH3  0   0.246  30.1695  32.0768  12.1801
 941  H432  H  HCH3  0   0.235  29.2324  33.1990  11.2021
 941  H433  H  HCH3  0   0.236  30.4911  33.8166  12.2668
 941  H441  H  HCH3  0   0.238  28.7783  35.3972  13.2606
 941  H442  H  HCH3  0   0.232  27.5331  34.7191  12.2119
 941  H443  H  HCH3  0   0.238  27.2801  34.7566  13.9560

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
 941  C1   C2    aromatic  1.390  0.020  1.390
 941  C1   C6    aromatic  1.389  0.020  1.389
 941  C1   H1    single    0.930  0.020  1.080
 941  C2   C3    aromatic  1.392  0.020  1.392
 941  C2   O2    single    1.360  0.020  1.360
 941  C3   C4    aromatic  1.383  0.020  1.383
 941  C3   H3    single    0.930  0.020  1.080
 941  C4   C5    aromatic  1.393  0.020  1.393
 941  C4   H4    single    0.930  0.020  1.080
 941  C5   C6    aromatic  1.388  0.020  1.388
 941  C5   C7    single    1.501  0.020  1.501
 941  C6   H6    single    0.930  0.020  1.080
 941  C9   N1    single    1.442  0.020  1.442
 941  C9   C11   single    1.531  0.020  1.531
 941  C9   C7    single    1.537  0.020  1.537
 941  C9   H9    single    0.970  0.020  1.090
 941  N1   C10   single    1.354  0.020  1.354
 941  N1   HN1   single    0.860  0.020  1.020
 941  C10  O4    double    1.214  0.020  1.214
 941  C10  O9    single    1.327  0.020  1.327
 941  C11  N2    single    1.340  0.020  1.340
 941  C11  O8    double    1.221  0.020  1.221
 941  N2   C12   single    1.447  0.020  1.447
 941  N2   HN2   single    0.860  0.020  1.020
 941  C12  C13   single    1.521  0.020  1.521
 941  C12  H121  single    0.970  0.020  1.090
 941  C12  H122  single    0.970  0.020  1.090
 941  C13  C15   single    1.524  0.020  1.524
 941  C13  H131  single    0.970  0.020  1.090
 941  C13  H132  single    0.970  0.020  1.090
 941  C14  C15   single    1.513  0.020  1.513
 941  C14  O1    single    1.422  0.020  1.422
 941  C14  H141  single    0.970  0.020  1.090
 941  C14  H142  single    0.970  0.020  1.090
 941  C15  H151  single    0.970  0.020  1.090
 941  C15  H152  single    0.970  0.020  1.090
 941  O1   C32   single    1.331  0.020  1.331
 941  O9   C41   single    1.456  0.020  1.456
 941  C8   C16   single    1.530  0.020  1.530
 941  C8   C24   single    1.526  0.020  1.526
 941  C8   O2    single    1.392  0.020  1.392
 941  C8   H8    single    0.970  0.020  1.090
 941  C7   H71   single    0.970  0.020  1.090
 941  C7   H72   single    0.970  0.020  1.090
 941  C16  O3    double    1.198  0.020  1.198
 941  C16  O5    single    1.319  0.020  1.319
 941  C24  O6    single    1.317  0.020  1.317
 941  C24  O7    double    1.200  0.020  1.200
 941  O6   HO6   single    0.850  0.020  0.980
 941  C32  C33   aromatic  1.390  0.020  1.390
 941  C32  C37   aromatic  1.421  0.020  1.421
 941  C33  C34   aromatic  1.389  0.020  1.389
 941  C33  H33   single    0.930  0.020  1.080
 941  C34  C35   aromatic  1.377  0.020  1.377
 941  C34  H34   single    0.930  0.020  1.080
 941  C35  C36   aromatic  1.395  0.020  1.395
 941  C35  H35   single    0.930  0.020  1.080
 941  C36  C37   aromatic  1.418  0.020  1.418
 941  C36  O13   single    1.329  0.020  1.329
 941  C37  C38   single    1.471  0.020  1.471
 941  C38  O11   double    1.228  0.020  1.228
 941  C38  O12   single    1.310  0.020  1.310
 941  O12  C39   single    1.429  0.020  1.429
 941  C39  H391  single    0.970  0.020  1.090
 941  C39  H392  single    0.970  0.020  1.090
 941  C39  H393  single    0.970  0.020  1.090
 941  O13  H13   single    0.850  0.020  0.980
 941  O5   HO5   single    0.850  0.020  0.980
 941  C41  C42   single    1.524  0.020  1.524
 941  C41  C43   single    1.523  0.020  1.523
 941  C41  C44   single    1.524  0.020  1.524
 941  C42  H421  single    0.970  0.020  1.090
 941  C42  H422  single    0.970  0.020  1.090
 941  C42  H423  single    0.970  0.020  1.090
 941  C43  H431  single    0.970  0.020  1.090
 941  C43  H432  single    0.970  0.020  1.090
 941  C43  H433  single    0.970  0.020  1.090
 941  C44  H441  single    0.970  0.020  1.090
 941  C44  H442  single    0.970  0.020  1.090
 941  C44  H443  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
 941  H1    C1   C6    118.22  3.000
 941  H1    C1   C2    122.38  3.000
 941  C6    C1   C2    119.40  3.000
 941  O2    C2   C3    115.53  3.000
 941  O2    C2   C1    124.80  3.000
 941  C3    C2   C1    119.67  3.000
 941  H3    C3   C4    120.40  3.000
 941  H3    C3   C2    119.65  3.000
 941  C4    C3   C2    119.95  3.000
 941  H4    C4   C5    119.79  3.000
 941  H4    C4   C3    118.84  3.000
 941  C5    C4   C3    121.37  3.000
 941  C7    C5   C6    120.95  3.000
 941  C7    C5   C4    121.23  3.000
 941  C6    C5   C4    117.81  3.000
 941  H6    C6   C5    119.75  3.000
 941  H6    C6   C1    118.45  3.000
 941  C5    C6   C1    121.80  3.000
 941  H9    C9   C7    108.80  3.000
 941  H9    C9   C11   106.45  3.000
 941  C7    C9   C11   109.86  3.000
 941  H9    C9   N1    110.86  3.000
 941  C7    C9   N1    108.51  3.000
 941  C11   C9   N1    112.30  3.000
 941  HN1   N1   C10   119.40  3.000
 941  HN1   N1   C9    119.33  3.000
 941  C10   N1   C9    120.42  3.000
 941  O9    C10  O4    126.50  3.000
 941  O9    C10  N1    110.74  3.000
 941  O4    C10  N1    122.76  3.000
 941  O8    C11  N2    124.01  3.000
 941  O8    C11  C9    120.89  3.000
 941  N2    C11  C9    114.96  3.000
 941  HN2   N2   C12   117.46  3.000
 941  HN2   N2   C11   117.86  3.000
 941  C12   N2   C11   124.13  3.000
 941  H122  C12  H121  107.06  3.000
 941  H122  C12  C13   109.61  3.000
 941  H121  C12  C13   109.93  3.000
 941  H122  C12  N2    110.44  3.000
 941  H121  C12  N2    108.50  3.000
 941  C13   C12  N2    111.20  3.000
 941  H132  C13  H131  106.20  3.000
 941  H132  C13  C15   109.80  3.000
 941  H131  C13  C15   110.10  3.000
 941  H132  C13  C12   109.57  3.000
 941  H131  C13  C12   107.72  3.000
 941  C15   C13  C12   113.20  3.000
 941  H142  C14  H141  107.87  3.000
 941  H142  C14  O1    110.24  3.000
 941  H141  C14  O1    110.29  3.000
 941  H142  C14  C15   110.07  3.000
 941  H141  C14  C15   110.64  3.000
 941  O1    C14  C15   107.73  3.000
 941  H152  C15  H151  106.47  3.000
 941  H152  C15  C14   109.15  3.000
 941  H151  C15  C14   106.76  3.000
 941  H152  C15  C13   110.08  3.000
 941  H151  C15  C13   110.18  3.000
 941  C14   C15  C13   113.89  3.000
 941  C32   O1   C14   120.36  3.000
 941  C41   O9   C10   122.55  3.000
 941  H8    C8   O2    112.97  3.000
 941  H8    C8   C24   106.85  3.000
 941  O2    C8   C24   108.05  3.000
 941  H8    C8   C16   109.23  3.000
 941  O2    C8   C16   110.66  3.000
 941  C24   C8   C16   108.94  3.000
 941  H72   C7   H71   106.80  3.000
 941  H72   C7   C9    109.16  3.000
 941  H71   C7   C9    107.80  3.000
 941  H72   C7   C5    110.00  3.000
 941  H71   C7   C5    109.97  3.000
 941  C9    C7   C5    112.91  3.000
 941  O5    C16  O3    125.97  3.000
 941  O5    C16  C8    110.48  3.000
 941  O3    C16  C8    123.55  3.000
 941  O7    C24  O6    125.54  3.000
 941  O7    C24  C8    123.07  3.000
 941  O6    C24  C8    111.37  3.000
 941  HO6   O6   C24   110.32  3.000
 941  C37   C32  C33   120.17  3.000
 941  C37   C32  O1    117.45  3.000
 941  C33   C32  O1    122.38  3.000
 941  H33   C33  C34   119.09  3.000
 941  H33   C33  C32   121.20  3.000
 941  C34   C33  C32   119.71  3.000
 941  H34   C34  C35   119.37  3.000
 941  H34   C34  C33   118.85  3.000
 941  C35   C34  C33   121.78  3.000
 941  H35   C35  C36   119.31  3.000
 941  H35   C35  C34   121.31  3.000
 941  C36   C35  C34   119.38  3.000
 941  O13   C36  C37   122.46  3.000
 941  O13   C36  C35   116.91  3.000
 941  C37   C36  C35   120.63  3.000
 941  C38   C37  C36   117.14  3.000
 941  C38   C37  C32   124.54  3.000
 941  C36   C37  C32   118.32  3.000
 941  O12   C38  O11   121.28  3.000
 941  O12   C38  C37   116.60  3.000
 941  O11   C38  C37   122.12  3.000
 941  C39   O12  C38   117.89  3.000
 941  H393  C39  H392  109.40  3.000
 941  H393  C39  H391  109.40  3.000
 941  H392  C39  H391  109.41  3.000
 941  H393  C39  O12   111.50  3.000
 941  H392  C39  O12   105.51  3.000
 941  H391  C39  O12   111.53  3.000
 941  H13   O13  C36   107.68  3.000
 941  HO5   O5   C16   110.87  3.000
 941  C8    O2   C2    119.54  3.000
 941  C44   C41  C43   109.82  3.000
 941  C44   C41  C42   109.74  3.000
 941  C43   C41  C42   112.24  3.000
 941  C44   C41  O9    103.03  3.000
 941  C43   C41  O9    110.77  3.000
 941  C42   C41  O9    110.85  3.000
 941  H423  C42  H422  107.79  3.000
 941  H423  C42  H421  108.73  3.000
 941  H422  C42  H421  107.52  3.000
 941  H423  C42  C41   112.68  3.000
 941  H422  C42  C41   109.16  3.000
 941  H421  C42  C41   110.78  3.000
 941  H433  C43  H432  107.59  3.000
 941  H433  C43  H431  108.77  3.000
 941  H432  C43  H431  107.70  3.000
 941  H433  C43  C41   110.89  3.000
 941  H432  C43  C41   109.13  3.000
 941  H431  C43  C41   112.58  3.000
 941  H443  C44  H442  107.83  3.000
 941  H443  C44  H441  108.53  3.000
 941  H442  C44  H441  107.91  3.000
 941  H443  C44  C41   111.41  3.000
 941  H442  C44  C41   109.60  3.000
 941  H441  C44  C41   111.43  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
 941  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 941  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 941  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 941  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 941  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 941  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 941  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 941  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 941  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 941  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 941  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 941  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 941  CONST_13  C7    C5   C6   C1    180.00   0.0  0
 941  CONST_14  C7    C5   C4   C3    180.00   0.0  0
 941  CONST_15  O2    C2   C3   C4    180.00   0.0  0
 941  CONST_16  O2    C2   C1   C6    180.00   0.0  0
 941  CONST_17  C34   C33  C32  O1    180.00   0.0  0
 941  CONST_18  C36   C37  C32  O1    180.00   0.0  0
 941  CONST_19  O13   C36  C37  C32   180.00   0.0  0
 941  CONST_20  C38   C37  C32  C33   180.00   0.0  0
 941  CONST_21  O13   C36  C35  C34   180.00   0.0  0
 941  CONST_22  C38   C37  C36  C35   180.00   0.0  0
 941  CONST_23  H3    C3   C2   C1    180.00   0.0  0
 941  CONST_24  H6    C6   C1   C2    180.00   0.0  0
 941  CONST_25  H4    C4   C3   C2    180.00   0.0  0
 941  CONST_26  H1    C1   C2   C3    180.00   0.0  0
 941  CONST_27  H34   C34  C33  C32   180.00   0.0  0
 941  CONST_28  H35   C35  C34  C33   180.00   0.0  0
 941  CONST_29  H33   C33  C34  C35   180.00   0.0  0
 941  CONST_30  C12   N2   C11  C9    180.00   0.0  0
 941  CONST_31  O8    C11  N2   C12     0.00   0.0  0
 941  CONST_32  HN2   N2   C11  C9      0.00   0.0  0
 941  CONST_33  HO5   O5   C16  C8    180.00   0.0  0
 941  CONST_34  HO6   O6   C24  C8    180.00   0.0  0
 941  Var_01    C9    C7   C5   C4    -99.39  30.0  2
 941  Var_02    C33   C32  O1   C14    -0.01  30.0  2
 941  Var_03    O11   C38  C37  C32   178.82  30.0  2
 941  Var_04    C16   C8   O2   C2     79.43  30.0  2
 941  Var_05    H141  C14  O1   C32   -60.83  30.0  1
 941  Var_06    O4    C10  N1   C9      4.35  30.0  2
 941  Var_07    C42   C41  O9   C10    59.91  30.0  3
 941  Var_08    C13   C12  N2   C11   151.90  30.0  3
 941  Var_09    C15   C13  C12  N2    -62.63  30.0  3
 941  Var_10    C14   C15  C13  C12  -178.17  30.0  3
 941  Var_11    O1    C14  C15  C13    63.04  30.0  1
 941  Var_12    O6    C24  C8   C16    77.18  30.0  3
 941  Var_13    O3    C16  C8   C24  -121.01  30.0  3
 941  Var_14    H421  C42  C41  O9     50.19  30.0  3
 941  Var_15    H431  C43  C41  O9     68.58  30.0  3
 941  Var_16    H441  C44  C41  O9     59.88  30.0  3
 941  Var_17    H391  C39  O12  C38    61.06  30.0  3

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
 941  chir_01  C9  N1  C11  C7  positiv

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
 941  plan-1  C1   0.020
 941  plan-1  C2   0.020
 941  plan-1  C3   0.020
 941  plan-1  C4   0.020
 941  plan-1  C5   0.020
 941  plan-1  C6   0.020
 941  plan-1  C7   0.020
 941  plan-1  O2   0.020
 941  plan-1  H1   0.020
 941  plan-1  H3   0.020
 941  plan-1  H4   0.020
 941  plan-1  H6   0.020
 941  plan-2  C37  0.020
 941  plan-2  C38  0.020
 941  plan-2  O11  0.020
 941  plan-2  O12  0.020
 941  plan-3  O1   0.020
 941  plan-3  C32  0.020
 941  plan-3  C33  0.020
 941  plan-3  C34  0.020
 941  plan-3  C35  0.020
 941  plan-3  C36  0.020
 941  plan-3  C37  0.020
 941  plan-3  C38  0.020
 941  plan-3  O13  0.020
 941  plan-3  H33  0.020
 941  plan-3  H34  0.020
 941  plan-3  H35  0.020
 941  plan-4  C9   0.020
 941  plan-4  C11  0.020
 941  plan-4  N2   0.020
 941  plan-4  C12  0.020
 941  plan-4  O8   0.020
 941  plan-4  HN2  0.020
 941  plan-5  C8   0.020
 941  plan-5  C16  0.020
 941  plan-5  O3   0.020
 941  plan-5  O5   0.020
 941  plan-5  HO5  0.020
 941  plan-6  C8   0.020
 941  plan-6  C24  0.020
 941  plan-6  O6   0.020
 941  plan-6  O7   0.020
 941  plan-6  HO6  0.020
 941  plan-7  N1   0.020
 941  plan-7  C10  0.020
 941  plan-7  O4   0.020
 941  plan-7  O9   0.020

