# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:26:49 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2
#
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
 4UC  4UC  N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide  ligand  58  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4UC
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
 4UC  C6   C  CR6   0  -0.227  -4.4602  -1.4113   0.3335
 4UC  C7   C  CR16  0  -0.208  -4.1323  -0.2895   1.0814
 4UC  C8   C  CR16  0  -0.304  -2.8840   0.2926   0.9531
 4UC  C13  C  CR66  0   0.076   1.7896   2.7634  -0.5870
 4UC  C15  C  CR16  0  -0.246   1.4969   4.9899  -1.4715
 4UC  C17  C  CR16  0  -0.295   3.7046   4.0288  -1.4253
 4UC  C20  C  CR6   0   0.244   3.5972   0.7108  -0.0956
 4UC  C21  C  CR6   0   0.038   4.5844  -0.3571   0.1521
 4UC  C22  C  CR16  0  -0.324   4.2138  -1.6485   0.5184
 4UC  C24  C  CR6   0   0.388   6.5099  -2.3647   0.5933
 4UC  C26  C  CH2   0  -0.192   7.1645  -4.5812   1.1734
 4UC  C28  C  CR16  0  -0.330   6.8983  -1.0716   0.2256
 4UC  C27  C  CH3   0  -0.681   8.4491  -5.3603   1.3193
 4UC  O25  O  O2    0  -0.465   7.4954  -3.2532   0.7813
 4UC  C29  C  CR16  0  -0.259   5.9526  -0.0941   0.0084
 4UC  C23  C  CR16  0  -0.365   5.1532  -2.6457   0.7378
 4UC  C30  C  CR16  0  -0.372   2.2212   0.5318   0.2102
 4UC  N19  N  N     0  -0.469   4.0365   1.8335  -0.6048
 4UC  C18  C  CR66  0   0.196   3.1797   2.8453  -0.8575
 4UC  C16  C  CR16  0  -0.257   2.8801   5.0782  -1.7241
 4UC  C14  C  CR16  0  -0.335   0.9609   3.8601  -0.9132
 4UC  C12  C  CR6   0   0.056   1.3325   1.5407  -0.0267
 4UC  C11  C  C     0   0.495  -0.0994   1.3645   0.3791
 4UC  O31  O  O     0  -0.434  -0.6607   2.1644   1.0994
 4UC  C9   C  CR6   0   0.408  -1.9506  -0.2612   0.0717
 4UC  C32  C  CR16  0  -0.344  -2.2951  -1.3966  -0.6680
 4UC  C33  C  CR16  0  -0.197  -3.5425  -1.9713  -0.5444
 4UC  S3   S  S     0   1.396  -6.0514  -2.1322   0.5272
 4UC  O4   O  OS    0  -0.626  -6.0563  -3.4409  -0.0920
 4UC  O5   O  OS    0  -0.645  -6.4845  -1.9827   1.9045
 4UC  N2   N  NC1   0  -0.797  -7.0776  -1.1122  -0.3229
 4UC  C1   C  C     0   0.565  -6.9874  -0.8986  -1.6776
 4UC  O34  O  O     0  -0.437  -6.1320  -1.4356  -2.3445
 4UC  C35  C  CH3   0  -0.773  -8.0334   0.0212  -2.2367
 4UC  H1   H  HCR6  0   0.292  -4.8397   0.1492   1.7722
 4UC  H2   H  HCR6  0   0.299  -2.6537   1.1647   1.5409
 4UC  H3   H  HCR6  0   0.267   0.8529   5.8223  -1.7220
 4UC  H4   H  HCR6  0   0.265   4.7681   4.0762  -1.6199
 4UC  H5   H  HCR6  0   0.258   3.1729  -1.9181   0.6352
 4UC  H6   H  HCH2  0   0.228   6.5176  -5.0453   0.4217
 4UC  H7   H  HCH2  0   0.228   6.6151  -4.5659   2.1204
 4UC  H8   H  HCR6  0   0.265   7.9511  -0.8447   0.1124
 4UC  H9   H  HCH3  0   0.236   8.9987  -5.4025   0.3789
 4UC  H10  H  HCH3  0   0.236   9.0951  -4.9257   2.0822
 4UC  H11  H  HCH3  0   0.239   8.2184  -6.3823   1.6182
 4UC  H12  H  HCR6  0   0.258   6.2750   0.8975  -0.2776
 4UC  H13  H  HCR6  0   0.284   4.8049  -3.6303   1.0162
 4UC  H14  H  HCR6  0   0.288   1.8788  -0.3879   0.6636
 4UC  H15  H  HCR6  0   0.267   3.2872   5.9801  -2.1612
 4UC  H16  H  HCR6  0   0.261  -0.1027   3.8145  -0.7270
 4UC  H17  H  HNH1  0   0.432  -0.1012  -0.2900  -0.7731
 4UC  H18  H  HCR6  0   0.290  -1.5785  -1.8349  -1.3512
 4UC  H19  H  HCR6  0   0.289  -3.7838  -2.8490  -1.1258
 4UC  H20  H  HNC1  0   0.446  -7.7675  -0.6244   0.2355
 4UC  H21  H  HCH3  0   0.264  -8.5349   0.6192  -1.4792
 4UC  H22  H  HCH3  0   0.280  -7.5805   0.6824  -2.9729
 4UC  H23  H  HCH3  0   0.287  -8.7873  -0.5790  -2.7485
 4UC  N10  N  NH1   0  -0.737  -0.6675   0.2381  -0.1250

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
 4UC  O34  C1   double    1.210  0.020  1.210
 4UC  C35  C1   single    1.501  0.020  1.501
 4UC  C1   N2   single    1.374  0.020  1.374
 4UC  O4   S3   double    1.448  0.020  1.448
 4UC  N2   S3   single    1.678  0.020  1.678
 4UC  S3   O5   double    1.452  0.020  1.452
 4UC  S3   C6   single    1.758  0.020  1.758
 4UC  C6   C7   aromatic  1.388  0.020  1.388
 4UC  C6   C33  aromatic  1.388  0.020  1.388
 4UC  C7   C8   aromatic  1.383  0.020  1.383
 4UC  C33  C32  aromatic  1.379  0.020  1.379
 4UC  C8   C9   aromatic  1.398  0.020  1.398
 4UC  C32  C9   aromatic  1.398  0.020  1.398
 4UC  C9   N10  single    1.391  0.020  1.391
 4UC  N10  C11  single    1.359  0.020  1.359
 4UC  C23  C22  aromatic  1.387  0.020  1.387
 4UC  C23  C24  aromatic  1.393  0.020  1.393
 4UC  C22  C21  aromatic  1.393  0.020  1.393
 4UC  O25  C24  single    1.340  0.020  1.340
 4UC  O25  C26  single    1.424  0.020  1.424
 4UC  C11  O31  double    1.214  0.020  1.214
 4UC  C11  C12  single    1.499  0.020  1.499
 4UC  C27  C26  single    1.510  0.020  1.510
 4UC  C24  C28  aromatic  1.399  0.020  1.399
 4UC  C30  C12  aromatic  1.365  0.020  1.365
 4UC  C30  C20  aromatic  1.421  0.020  1.421
 4UC  C12  C13  aromatic  1.421  0.020  1.421
 4UC  C21  C20  single    1.475  0.020  1.475
 4UC  C21  C29  aromatic  1.401  0.020  1.401
 4UC  C20  N19  aromatic  1.309  0.020  1.309
 4UC  C28  C29  aromatic  1.377  0.020  1.377
 4UC  C13  C14  aromatic  1.413  0.020  1.413
 4UC  C13  C18  aromatic  1.419  0.020  1.419
 4UC  N19  C18  aromatic  1.350  0.020  1.350
 4UC  C14  C15  aromatic  1.369  0.020  1.369
 4UC  C18  C17  aromatic  1.414  0.020  1.414
 4UC  C15  C16  aromatic  1.409  0.020  1.409
 4UC  C17  C16  aromatic  1.368  0.020  1.368
 4UC  C7   H1   single    0.930  0.020  1.080
 4UC  C8   H2   single    0.930  0.020  1.080
 4UC  C15  H3   single    0.930  0.020  1.080
 4UC  C17  H4   single    0.930  0.020  1.080
 4UC  C22  H5   single    0.930  0.020  1.080
 4UC  C26  H6   single    0.970  0.020  1.090
 4UC  C26  H7   single    0.970  0.020  1.090
 4UC  C28  H8   single    0.930  0.020  1.080
 4UC  C27  H9   single    0.970  0.020  1.090
 4UC  C27  H10  single    0.970  0.020  1.090
 4UC  C27  H11  single    0.970  0.020  1.090
 4UC  C29  H12  single    0.930  0.020  1.080
 4UC  C23  H13  single    0.930  0.020  1.080
 4UC  C30  H14  single    0.930  0.020  1.080
 4UC  C16  H15  single    0.930  0.020  1.080
 4UC  C14  H16  single    0.930  0.020  1.080
 4UC  N10  H17  single    0.860  0.020  1.020
 4UC  C32  H18  single    0.930  0.020  1.080
 4UC  C33  H19  single    0.930  0.020  1.080
 4UC  N2   H20  single    0.860  0.020  1.020
 4UC  C35  H21  single    0.970  0.020  1.090
 4UC  C35  H22  single    0.970  0.020  1.090
 4UC  C35  H23  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
 4UC  S3   C6   C33  120.18  3.000
 4UC  C33  C6   C7   120.72  3.000
 4UC  S3   C6   C7   119.09  3.000
 4UC  H1   C7   C8   118.61  3.000
 4UC  H1   C7   C6   121.16  3.000
 4UC  C8   C7   C6   120.23  3.000
 4UC  H2   C8   C9   121.48  3.000
 4UC  H2   C8   C7   118.90  3.000
 4UC  C9   C8   C7   119.62  3.000
 4UC  C12  C13  C14  124.78  3.000
 4UC  C14  C13  C18  119.08  3.000
 4UC  C12  C13  C18  116.12  3.000
 4UC  H3   C15  C14  119.75  3.000
 4UC  H3   C15  C16  119.65  3.000
 4UC  C14  C15  C16  120.60  3.000
 4UC  H4   C17  C16  121.30  3.000
 4UC  H4   C17  C18  118.28  3.000
 4UC  C16  C17  C18  120.41  3.000
 4UC  N19  C20  C30  121.12  3.000
 4UC  N19  C20  C21  117.49  3.000
 4UC  C30  C20  C21  121.38  3.000
 4UC  C29  C21  C22  117.46  3.000
 4UC  C29  C21  C20  120.04  3.000
 4UC  C22  C21  C20  122.50  3.000
 4UC  H5   C22  C23  117.09  3.000
 4UC  H5   C22  C21  121.04  3.000
 4UC  C23  C22  C21  121.87  3.000
 4UC  C23  C24  O25  124.60  3.000
 4UC  O25  C24  C28  116.45  3.000
 4UC  C23  C24  C28  118.95  3.000
 4UC  H7   C26  H6   107.65  3.000
 4UC  H7   C26  O25  109.98  3.000
 4UC  H6   C26  O25  110.10  3.000
 4UC  H7   C26  C27  110.52  3.000
 4UC  H6   C26  C27  110.51  3.000
 4UC  O25  C26  C27  108.08  3.000
 4UC  H8   C28  C29  120.16  3.000
 4UC  H8   C28  C24  119.40  3.000
 4UC  C29  C28  C24  120.44  3.000
 4UC  H11  C27  H10  107.91  3.000
 4UC  H11  C27  H9   107.89  3.000
 4UC  H10  C27  H9   108.69  3.000
 4UC  H11  C27  C26  109.29  3.000
 4UC  H10  C27  C26  111.48  3.000
 4UC  H9   C27  C26  111.44  3.000
 4UC  C26  O25  C24  119.09  3.000
 4UC  H12  C29  C28  119.20  3.000
 4UC  H12  C29  C21  119.38  3.000
 4UC  C28  C29  C21  121.42  3.000
 4UC  H13  C23  C24  121.62  3.000
 4UC  H13  C23  C22  118.51  3.000
 4UC  C24  C23  C22  119.87  3.000
 4UC  H14  C30  C12  119.68  3.000
 4UC  H14  C30  C20  120.28  3.000
 4UC  C12  C30  C20  120.00  3.000
 4UC  C18  N19  C20  120.19  3.000
 4UC  N19  C18  C17  117.85  3.000
 4UC  C17  C18  C13  119.26  3.000
 4UC  N19  C18  C13  122.89  3.000
 4UC  H15  C16  C17  120.07  3.000
 4UC  H15  C16  C15  119.62  3.000
 4UC  C17  C16  C15  120.31  3.000
 4UC  H16  C14  C15  119.36  3.000
 4UC  H16  C14  C13  120.31  3.000
 4UC  C15  C14  C13  120.33  3.000
 4UC  C11  C12  C30  119.22  3.000
 4UC  C30  C12  C13  119.67  3.000
 4UC  C11  C12  C13  121.03  3.000
 4UC  N10  C11  O31  124.96  3.000
 4UC  O31  C11  C12  121.67  3.000
 4UC  N10  C11  C12  113.37  3.000
 4UC  C32  C9   N10  116.36  3.000
 4UC  N10  C9   C8   124.25  3.000
 4UC  C32  C9   C8   119.38  3.000
 4UC  H18  C32  C33  119.11  3.000
 4UC  H18  C32  C9   119.96  3.000
 4UC  C33  C32  C9   120.93  3.000
 4UC  H19  C33  C32  119.51  3.000
 4UC  H19  C33  C6   121.38  3.000
 4UC  C32  C33  C6   119.12  3.000
 4UC  N2   S3   O5   103.63  3.000
 4UC  O5   S3   O4   119.86  3.000
 4UC  N2   S3   O4   109.31  3.000
 4UC  O5   S3   C6   109.42  3.000
 4UC  N2   S3   C6   104.39  3.000
 4UC  O4   S3   C6   109.07  3.000
 4UC  H20  N2   C1   120.88  3.000
 4UC  H20  N2   S3   115.47  3.000
 4UC  C1   N2   S3   123.62  3.000
 4UC  C35  C1   O34  124.00  3.000
 4UC  C35  C1   N2   114.63  3.000
 4UC  O34  C1   N2   121.37  3.000
 4UC  H23  C35  H22  107.73  3.000
 4UC  H23  C35  H21  108.09  3.000
 4UC  H22  C35  H21  109.20  3.000
 4UC  H23  C35  C1   108.61  3.000
 4UC  H22  C35  C1   109.53  3.000
 4UC  H21  C35  C1   113.50  3.000
 4UC  H17  N10  C9   114.86  3.000
 4UC  H17  N10  C11  115.93  3.000
 4UC  C9   N10  C11  129.13  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
 4UC  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 4UC  CONST_02  C9   C32  C33  C6      0.00   0.0  0
 4UC  CONST_03  C32  C33  C6   C7      0.00   0.0  0
 4UC  CONST_04  C32  C9   C8   C7      0.00   0.0  0
 4UC  CONST_05  C33  C6   C7   C8      0.00   0.0  0
 4UC  CONST_06  C33  C32  C9   C8      0.00   0.0  0
 4UC  CONST_07  C20  C30  C12  C13     0.00   0.0  0
 4UC  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 4UC  CONST_09  C20  N19  C18  C13     0.00   0.0  0
 4UC  CONST_10  C16  C17  C18  C13     0.00   0.0  0
 4UC  CONST_11  C12  C13  C14  C15   180.00   0.0  0
 4UC  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 4UC  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 4UC  CONST_14  C12  C13  C18  C17   180.00   0.0  0
 4UC  CONST_15  C14  C13  C18  C17     0.00   0.0  0
 4UC  CONST_16  C20  N19  C18  C17   180.00   0.0  0
 4UC  CONST_17  C14  C15  C16  C17     0.00   0.0  0
 4UC  CONST_18  C23  C22  C21  C20   180.00   0.0  0
 4UC  CONST_19  C28  C29  C21  C20   180.00   0.0  0
 4UC  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 4UC  CONST_21  C12  C30  C20  C21   180.00   0.0  0
 4UC  CONST_22  C18  N19  C20  C21   180.00   0.0  0
 4UC  CONST_23  C24  C28  C29  C21     0.00   0.0  0
 4UC  CONST_24  C28  C24  C23  C22     0.00   0.0  0
 4UC  CONST_25  C30  C20  C21  C22     0.00   0.0  0
 4UC  CONST_26  N19  C20  C21  C22   180.00   0.0  0
 4UC  CONST_27  C28  C29  C21  C22     0.00   0.0  0
 4UC  CONST_28  C23  C22  C21  C29     0.00   0.0  0
 4UC  CONST_29  C30  C20  C21  C29   180.00   0.0  0
 4UC  CONST_30  N19  C20  C21  C29     0.00   0.0  0
 4UC  CONST_31  C23  C24  C28  C29     0.00   0.0  0
 4UC  CONST_32  C14  C13  C12  C30   180.00   0.0  0
 4UC  CONST_33  C18  C13  C12  C30     0.00   0.0  0
 4UC  CONST_34  C18  N19  C20  C30     0.00   0.0  0
 4UC  CONST_35  C12  C30  C20  N19     0.00   0.0  0
 4UC  CONST_36  C12  C13  C18  N19     0.00   0.0  0
 4UC  CONST_37  C14  C13  C18  N19   180.00   0.0  0
 4UC  CONST_38  C16  C17  C18  N19   180.00   0.0  0
 4UC  CONST_39  N10  C9   C8   C7    180.00   0.0  0
 4UC  CONST_40  S3   C6   C7   C8    180.00   0.0  0
 4UC  CONST_41  C11  C12  C30  C20   180.00   0.0  0
 4UC  CONST_42  O25  C24  C23  C22   180.00   0.0  0
 4UC  CONST_43  C29  C28  C24  O25   180.00   0.0  0
 4UC  CONST_44  C11  C12  C13  C18   180.00   0.0  0
 4UC  CONST_45  C11  C12  C13  C14     0.00   0.0  0
 4UC  CONST_46  C33  C32  C9   N10   180.00   0.0  0
 4UC  CONST_47  S3   C6   C33  C32   180.00   0.0  0
 4UC  CONST_48  H2   C8   C7   C6    180.00   0.0  0
 4UC  CONST_49  H18  C32  C33  C6    180.00   0.0  0
 4UC  CONST_50  H19  C33  C6   C7    180.00   0.0  0
 4UC  CONST_51  H14  C30  C12  C13   180.00   0.0  0
 4UC  CONST_52  H3   C15  C14  C13   180.00   0.0  0
 4UC  CONST_53  H4   C17  C18  C13   180.00   0.0  0
 4UC  CONST_54  H5   C22  C21  C20     0.00   0.0  0
 4UC  CONST_55  H12  C29  C21  C20     0.00   0.0  0
 4UC  CONST_56  H13  C23  C22  C21   180.00   0.0  0
 4UC  CONST_57  H8   C28  C29  C21   180.00   0.0  0
 4UC  CONST_58  H16  C14  C13  C18   180.00   0.0  0
 4UC  CONST_59  H15  C16  C17  C18   180.00   0.0  0
 4UC  CONST_60  H1   C7   C8   C9    180.00   0.0  0
 4UC  CONST_61  C9   N10  C11  C12   180.00   0.0  0
 4UC  CONST_62  C11  N10  C9   C8      0.00   0.0  0
 4UC  CONST_63  C32  C9   N10  C11   180.00   0.0  0
 4UC  CONST_64  H17  N10  C9   C8    180.00   0.0  0
 4UC  CONST_65  C9   N10  C11  O31     0.00   0.0  0
 4UC  CONST_66  O34  C1   N2   S3      0.00   0.0  0
 4UC  CONST_67  C35  C1   N2   S3    180.00   0.0  0
 4UC  CONST_68  H20  N2   C1   O34   180.00   0.0  0
 4UC  Var_01    O4   S3   C6   C7   -166.56  30.0  2
 4UC  Var_02    N10  C11  C12  C13   129.22  30.0  3
 4UC  Var_03    C23  C24  O25  C26    -0.85  30.0  2
 4UC  Var_04    C1   N2   S3   C6     62.75  30.0  2
 4UC  Var_05    C27  C26  O25  C24  -179.73  30.0  3
 4UC  Var_06    H9   C27  C26  O25   -60.77  30.0  3
 4UC  Var_07    H21  C35  C1   N2     16.93  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
 4UC  plan-1  C6   0.020
 4UC  plan-1  C7   0.020
 4UC  plan-1  C8   0.020
 4UC  plan-1  C9   0.020
 4UC  plan-1  C32  0.020
 4UC  plan-1  C33  0.020
 4UC  plan-1  S3   0.020
 4UC  plan-1  H1   0.020
 4UC  plan-1  H2   0.020
 4UC  plan-1  H18  0.020
 4UC  plan-1  H19  0.020
 4UC  plan-1  N10  0.020
 4UC  plan-2  C20  0.020
 4UC  plan-2  C21  0.020
 4UC  plan-2  C22  0.020
 4UC  plan-2  C24  0.020
 4UC  plan-2  C28  0.020
 4UC  plan-2  O25  0.020
 4UC  plan-2  C29  0.020
 4UC  plan-2  C23  0.020
 4UC  plan-2  H5   0.020
 4UC  plan-2  H8   0.020
 4UC  plan-2  H12  0.020
 4UC  plan-2  H13  0.020
 4UC  plan-3  C13  0.020
 4UC  plan-3  C15  0.020
 4UC  plan-3  C17  0.020
 4UC  plan-3  C20  0.020
 4UC  plan-3  C21  0.020
 4UC  plan-3  C30  0.020
 4UC  plan-3  N19  0.020
 4UC  plan-3  C18  0.020
 4UC  plan-3  C16  0.020
 4UC  plan-3  C14  0.020
 4UC  plan-3  C12  0.020
 4UC  plan-3  C11  0.020
 4UC  plan-3  H3   0.020
 4UC  plan-3  H4   0.020
 4UC  plan-3  H14  0.020
 4UC  plan-3  H15  0.020
 4UC  plan-3  H16  0.020
 4UC  plan-4  C12  0.020
 4UC  plan-4  C11  0.020
 4UC  plan-4  O31  0.020
 4UC  plan-4  C9   0.020
 4UC  plan-4  H17  0.020
 4UC  plan-4  N10  0.020
 4UC  plan-5  S3   0.020
 4UC  plan-5  N2   0.020
 4UC  plan-5  C1   0.020
 4UC  plan-5  O34  0.020
 4UC  plan-5  C35  0.020
 4UC  plan-5  H20  0.020

