# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:49:24 2022
#   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  77  43  .  2022-03-11  2022-03-11
;
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  -0.369   -5.3260  -0.4354  -0.4146
 941  C2    C  CR6    0   0.368   -5.7653  -1.1271   0.7142
 941  C3    C  CR16   0  -0.350   -4.8193  -1.5172   1.6687
 941  C4    C  CR16   0  -0.289   -3.4821  -1.2096   1.5026
 941  C5    C  CR6    0   0.135   -3.0317  -0.5032   0.3874
 941  C6    C  CR16   0  -0.299   -3.9756  -0.1363  -0.5612
 941  C9    C  CH1    0  -0.189   -1.2362   1.0955   1.1468
 941  N1    N  NH1    0  -0.648   -2.2076   2.1490   1.0971
 941  C10   C  C      0   0.774   -2.4555   2.8524  -0.0242
 941  C11   C  C      0   0.565    0.1756   1.6623   0.9288
 941  N2    N  NH1    0  -0.655    1.1327   0.7633   0.6639
 941  C12   C  CH2    0  -0.229    2.5315   1.1252   0.5490
 941  C13   C  CH2    0  -0.491    3.3749  -0.1149   0.3031
 941  C14   C  CH2    0  -0.173    5.6778  -1.0305  -0.0232
 941  C15   C  CH2    0  -0.456    4.8567   0.2213   0.1999
 941  O1    O  O2     0  -0.467    7.0470  -0.6569  -0.0835
 941  O4    O  O      0  -0.518   -1.9065   2.6486  -1.0886
 941  O9    O  O2     0  -0.505   -3.3737   3.7888   0.2153
 941  C8    C  CH1    0  -0.215   -8.0547  -1.0044   0.0953
 941  O8    O  O      0  -0.490    0.4131   2.8535   1.0484
 941  C7    C  CH2    0  -0.569   -1.5886  -0.1119   0.2482
 941  C16   C  C      0   0.379   -8.0120  -1.7656  -1.2489
 941  C24   C  C      0   0.377   -9.4262  -1.2417   0.7676
 941  O6    O  OC    -1  -0.614  -10.4068  -0.9669   0.0499
 941  O7    O  O      0  -0.594   -9.4381  -1.6670   1.9330
 941  C32   C  CR6    0   0.427    7.9800  -1.6124  -0.1968
 941  C33   C  CR16   0  -0.412    7.6986  -2.9701  -0.3259
 941  C34   C  CR16   0  -0.226    8.7522  -3.8634  -0.4651
 941  C35   C  CR16   0  -0.407   10.0683  -3.4402  -0.4889
 941  C36   C  CR6    0   0.372   10.3456  -2.0796  -0.3720
 941  C37   C  CR6    0  -0.264    9.3070  -1.1638  -0.2137
 941  C38   C  C      0   0.556    9.6125   0.2897  -0.1088
 941  O11   O  O      0  -0.439   10.1628   0.9299  -0.9688
 941  O12   O  O2     0  -0.436    9.2195   0.7923   1.0488
 941  C39   C  CH3    0  -0.423    9.3901   2.1962   1.2489
 941  O13   O  OH1    0  -0.618   11.5985  -1.5972  -0.3752
 941  O3    O  O      0  -0.605   -7.7376  -2.9773  -1.1776
 941  O5    O  OC    -1  -0.612   -8.2758  -1.1089  -2.2734
 941  O2    O  O2     0  -0.470   -7.0411  -1.4369   0.9850
 941  C41   C  CT     0   0.191   -4.0218   4.5448  -0.8399
 941  C42   C  CH3    0  -0.676   -4.7917   3.6136  -1.7689
 941  C43   C  CH3    0  -0.660   -4.9966   5.4323  -0.0744
 941  C44   C  CH3    0  -0.669   -3.0280   5.4128  -1.6022
 941  H1    H  HCR6   0   0.267   -6.0121  -0.1281  -1.1920
 941  H3    H  HCR6   0   0.251   -5.1466  -2.0626   2.5458
 941  H4    H  HCR6   0   0.243   -2.7751  -1.5236   2.2626
 941  H6    H  HCR6   0   0.244   -3.6578   0.4027  -1.4459
 941  H9    H  HCH1   0   0.303   -1.2486   0.7387   2.1812
 941  HN1   H  HNH1   0   0.400   -2.7306   2.3582   1.9302
 941  HN2   H  HNH1   0   0.407    0.9001  -0.2142   0.6062
 941  H121  H  HCH2   0   0.232    2.8637   1.6243   1.4637
 941  H122  H  HCH2   0   0.235    2.6665   1.8362  -0.2702
 941  H131  H  HCH2   0   0.240    3.0399  -0.6032  -0.6169
 941  H132  H  HCH2   0   0.238    3.2163  -0.8282   1.1181
 941  H141  H  HCH2   0   0.228    5.3801  -1.5251  -0.9544
 941  H142  H  HCH2   0   0.227    5.5168  -1.7383   0.7970
 941  H151  H  HCH2   0   0.237    5.1895   0.7109   1.1190
 941  H152  H  HCH2   0   0.239    5.0228   0.9241  -0.6211
 941  H8    H  HCH1   0   0.214   -7.9506   0.0742  -0.0867
 941  H71   H  HCH2   0   0.266   -1.3579   0.1112  -0.7931
 941  H72   H  HCH2   0   0.253   -0.9623  -0.9589   0.5397
 941  H33   H  HCR6   0   0.283    6.6835  -3.3403  -0.3262
 941  H34   H  HCR6   0   0.270    8.5362  -4.9195  -0.5601
 941  H35   H  HCR6   0   0.274   10.8750  -4.1550  -0.5961
 941  H391  H  HCH3   0   0.240   10.4424   2.4778   1.2221
 941  H392  H  HCH3   0   0.240    8.8442   2.7728   0.5025
 941  H393  H  HCH3   0   0.252    8.9853   2.4073   2.2341
 941  H13   H  HOH1   0   0.482   12.2351  -2.3154  -0.4687
 941  H421  H  HCH3   0   0.235   -5.4656   2.9673  -1.2033
 941  H422  H  HCH3   0   0.237   -5.3992   4.2065  -2.4538
 941  H423  H  HCH3   0   0.245   -4.1333   2.9877  -2.3673
 941  H431  H  HCH3   0   0.237   -4.4717   6.1071   0.6041
 941  H432  H  HCH3   0   0.230   -5.5696   6.0412  -0.7730
 941  H433  H  HCH3   0   0.237   -5.7022   4.8376   0.5075
 941  H441  H  HCH3   0   0.246   -2.3581   4.8273  -2.2266
 941  H442  H  HCH3   0   0.231   -3.5767   6.0978  -2.2506
 941  H443  H  HCH3   0   0.234   -2.4298   6.0149  -0.9167

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  1.395  0.020  1.395
 941  C1   C6    aromatic  1.391  0.020  1.391
 941  C1   H1    single    0.930  0.020  1.080
 941  C2   C3    aromatic  1.399  0.020  1.399
 941  C2   O2    single    1.341  0.020  1.341
 941  C3   C4    aromatic  1.382  0.020  1.382
 941  C3   H3    single    0.930  0.020  1.080
 941  C4   C5    aromatic  1.395  0.020  1.395
 941  C4   H4    single    0.930  0.020  1.080
 941  C5   C6    aromatic  1.388  0.020  1.388
 941  C5   C7    single    1.502  0.020  1.502
 941  C6   H6    single    0.930  0.020  1.080
 941  C9   N1    single    1.434  0.020  1.434
 941  C9   C11   single    1.537  0.020  1.537
 941  C9   C7    single    1.546  0.020  1.546
 941  C9   H9    single    0.970  0.020  1.090
 941  N1   C10   single    1.347  0.020  1.347
 941  N1   HN1   single    0.860  0.020  1.020
 941  C10  O4    double    1.215  0.020  1.215
 941  C10  O9    single    1.333  0.020  1.333
 941  C11  N2    single    1.340  0.020  1.340
 941  C11  O8    double    1.220  0.020  1.220
 941  N2   C12   single    1.449  0.020  1.449
 941  N2   HN2   single    0.860  0.020  1.020
 941  C12  C13   single    1.520  0.020  1.520
 941  C12  H121  single    0.970  0.020  1.090
 941  C12  H122  single    0.970  0.020  1.090
 941  C13  C15   single    1.523  0.020  1.523
 941  C13  H131  single    0.970  0.020  1.090
 941  C13  H132  single    0.970  0.020  1.090
 941  C14  C15   single    1.514  0.020  1.514
 941  C14  O1    single    1.421  0.020  1.421
 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    1.340  0.020  1.340
 941  O9   C41   single    1.451  0.020  1.451
 941  C8   C16   single    1.545  0.020  1.545
 941  C8   C24   single    1.546  0.020  1.546
 941  C8   O2    single    1.416  0.020  1.416
 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    deloc     1.244  0.020  1.244
 941  C16  O5    deloc     1.245  0.020  1.245
 941  C24  O6    deloc     1.246  0.020  1.246
 941  C24  O7    deloc     1.241  0.020  1.241
 941  C32  C33   aromatic  1.393  0.020  1.393
 941  C32  C37   aromatic  1.401  0.020  1.401
 941  C33  C34   aromatic  1.388  0.020  1.388
 941  C33  H33   single    0.930  0.020  1.080
 941  C34  C35   aromatic  1.383  0.020  1.383
 941  C34  H34   single    0.930  0.020  1.080
 941  C35  C36   aromatic  1.393  0.020  1.393
 941  C35  H35   single    0.930  0.020  1.080
 941  C36  C37   aromatic  1.394  0.020  1.394
 941  C36  O13   single    1.343  0.020  1.343
 941  C37  C38   single    1.489  0.020  1.489
 941  C38  O11   double    1.205  0.020  1.205
 941  C38  O12   single    1.322  0.020  1.322
 941  O12  C39   single    1.428  0.020  1.428
 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  C41  C42   single    1.524  0.020  1.524
 941  C41  C43   single    1.524  0.020  1.524
 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    118.63  3.000
 941  H1    C1   C2    121.52  3.000
 941  C6    C1   C2    119.85  3.000
 941  O2    C2   C3    116.18  3.000
 941  O2    C2   C1    125.30  3.000
 941  C3    C2   C1    118.51  3.000
 941  H3    C3   C4    120.11  3.000
 941  H3    C3   C2    119.23  3.000
 941  C4    C3   C2    120.66  3.000
 941  H4    C4   C5    119.76  3.000
 941  H4    C4   C3    118.82  3.000
 941  C5    C4   C3    121.42  3.000
 941  C7    C5   C6    121.43  3.000
 941  C7    C5   C4    121.10  3.000
 941  C6    C5   C4    117.44  3.000
 941  H6    C6   C5    119.35  3.000
 941  H6    C6   C1    118.54  3.000
 941  C5    C6   C1    122.11  3.000
 941  H9    C9   C7    106.99  3.000
 941  H9    C9   C11   105.35  3.000
 941  C7    C9   C11   114.52  3.000
 941  H9    C9   N1    105.35  3.000
 941  C7    C9   N1    113.53  3.000
 941  C11   C9   N1    110.27  3.000
 941  HN1   N1   C10   119.04  3.000
 941  HN1   N1   C9    118.45  3.000
 941  C10   N1   C9    122.50  3.000
 941  O9    C10  O4    125.90  3.000
 941  O9    C10  N1    110.12  3.000
 941  O4    C10  N1    123.97  3.000
 941  O8    C11  N2    122.36  3.000
 941  O8    C11  C9    121.66  3.000
 941  N2    C11  C9    115.91  3.000
 941  HN2   N2   C12   117.45  3.000
 941  HN2   N2   C11   119.86  3.000
 941  C12   N2   C11   122.53  3.000
 941  H122  C12  H121  107.00  3.000
 941  H122  C12  C13   109.94  3.000
 941  H121  C12  C13   109.83  3.000
 941  H122  C12  N2    109.93  3.000
 941  H121  C12  N2    109.92  3.000
 941  C13   C12  N2    110.16  3.000
 941  H132  C13  H131  106.91  3.000
 941  H132  C13  C15   109.59  3.000
 941  H131  C13  C15   109.84  3.000
 941  H132  C13  C12   109.33  3.000
 941  H131  C13  C12   109.29  3.000
 941  C15   C13  C12   111.76  3.000
 941  H142  C14  H141  107.74  3.000
 941  H142  C14  O1    110.09  3.000
 941  H141  C14  O1    110.16  3.000
 941  H142  C14  C15   110.14  3.000
 941  H141  C14  C15   110.56  3.000
 941  O1    C14  C15   108.16  3.000
 941  H152  C15  H151  107.29  3.000
 941  H152  C15  C14   109.78  3.000
 941  H151  C15  C14   109.21  3.000
 941  H152  C15  C13   109.91  3.000
 941  H151  C15  C13   109.76  3.000
 941  C14   C15  C13   110.81  3.000
 941  C32   O1   C14   119.15  3.000
 941  C41   O9   C10   122.89  3.000
 941  H8    C8   O2    109.63  3.000
 941  H8    C8   C24   107.87  3.000
 941  O2    C8   C24   108.35  3.000
 941  H8    C8   C16   109.69  3.000
 941  O2    C8   C16   112.10  3.000
 941  C24   C8   C16   109.10  3.000
 941  H72   C7   H71   106.99  3.000
 941  H72   C7   C9    108.64  3.000
 941  H71   C7   C9    110.33  3.000
 941  H72   C7   C5    108.90  3.000
 941  H71   C7   C5    110.21  3.000
 941  C9    C7   C5    111.64  3.000
 941  O5    C16  O3    127.40  3.000
 941  O5    C16  C8    116.75  3.000
 941  O3    C16  C8    115.85  3.000
 941  O7    C24  O6    127.54  3.000
 941  O7    C24  C8    118.01  3.000
 941  O6    C24  C8    114.45  3.000
 941  C37   C32  C33   120.16  3.000
 941  C37   C32  O1    115.60  3.000
 941  C33   C32  O1    124.21  3.000
 941  H33   C33  C34   119.50  3.000
 941  H33   C33  C32   121.59  3.000
 941  C34   C33  C32   118.90  3.000
 941  H34   C34  C35   119.16  3.000
 941  H34   C34  C33   119.03  3.000
 941  C35   C34  C33   121.81  3.000
 941  H35   C35  C36   120.30  3.000
 941  H35   C35  C34   120.57  3.000
 941  C36   C35  C34   119.13  3.000
 941  O13   C36  C37   117.36  3.000
 941  O13   C36  C35   122.43  3.000
 941  C37   C36  C35   120.19  3.000
 941  C38   C37  C36   119.77  3.000
 941  C38   C37  C32   120.41  3.000
 941  C36   C37  C32   119.79  3.000
 941  O12   C38  O11   123.97  3.000
 941  O12   C38  C37   111.83  3.000
 941  O11   C38  C37   124.19  3.000
 941  C39   O12  C38   117.45  3.000
 941  H393  C39  H392  109.38  3.000
 941  H393  C39  H391  109.39  3.000
 941  H392  C39  H391  109.28  3.000
 941  H393  C39  O12   105.89  3.000
 941  H392  C39  O12   111.36  3.000
 941  H391  C39  O12   111.47  3.000
 941  H13   O13  C36   110.41  3.000
 941  C8    O2   C2    118.92  3.000
 941  C44   C41  C43   109.67  3.000
 941  C44   C41  C42   111.87  3.000
 941  C43   C41  C42   109.81  3.000
 941  C44   C41  O9    111.67  3.000
 941  C43   C41  O9    102.94  3.000
 941  C42   C41  O9    110.52  3.000
 941  H423  C42  H422  107.73  3.000
 941  H423  C42  H421  108.54  3.000
 941  H422  C42  H421  107.66  3.000
 941  H423  C42  C41   112.40  3.000
 941  H422  C42  C41   109.39  3.000
 941  H421  C42  C41   110.96  3.000
 941  H433  C43  H432  107.85  3.000
 941  H433  C43  H431  108.45  3.000
 941  H432  C43  H431  107.82  3.000
 941  H433  C43  C41   111.35  3.000
 941  H432  C43  C41   109.86  3.000
 941  H431  C43  C41   111.38  3.000
 941  H443  C44  H442  107.61  3.000
 941  H443  C44  H441  108.68  3.000
 941  H442  C44  H441  107.87  3.000
 941  H443  C44  C41   110.95  3.000
 941  H442  C44  C41   109.08  3.000
 941  H441  C44  C41   112.49  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  Var_01    C9    C7   C5   C4    -76.48  30.0  2
 941  Var_02    C33   C32  O1   C14     3.22  30.0  2
 941  Var_03    O11   C38  C37  C32  -117.26  30.0  2
 941  Var_04    C16   C8   O2   C2     70.55  30.0  2
 941  Var_05    H141  C14  O1   C32   -62.98  30.0  1
 941  Var_06    O4    C10  N1   C9      1.38  30.0  2
 941  Var_07    C42   C41  O9   C10    61.01  30.0  3
 941  Var_08    C13   C12  N2   C11   177.62  30.0  3
 941  Var_09    C15   C13  C12  N2   -179.03  30.0  3
 941  Var_10    C14   C15  C13  C12   179.12  30.0  3
 941  Var_11    O1    C14  C15  C13  -178.83  30.0  1
 941  Var_12    O6    C24  C8   C16   -53.96  30.0  3
 941  Var_13    O3    C16  C8   C24   -81.80  30.0  3
 941  Var_14    H421  C42  C41  O9     52.29  30.0  3
 941  Var_15    H431  C43  C41  O9     61.97  30.0  3
 941  Var_16    H441  C44  C41  O9     71.00  30.0  3
 941  Var_17    H391  C39  O12  C38   -62.68  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-6  C8   0.020
 941  plan-6  C24  0.020
 941  plan-6  O6   0.020
 941  plan-6  O7   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

