# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:52:38 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
#
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
 7S4  7S4  N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide  ligand  65  35  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7S4
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
 7S4  C10  C  CR6   0   0.150  -3.4172  -1.0786   1.1437
 7S4  C13  C  CR6   0   0.297  -5.4810   0.8171   1.1914
 7S4  C15  C  CR16  0  -0.316  -3.4856  -0.1394   2.1533
 7S4  C17  C  CH3   0  -0.436  -6.5966   2.6881   2.1137
 7S4  C21  C  C     0   0.717   2.5385  -0.6192   0.4718
 7S4  C26  C  CR6   0   0.294   2.2634   1.7601   0.1517
 7S4  C28  C  CR16  0  -0.263   1.9951   3.9658   1.0910
 7S4  C02  C  CT    0  -0.165   1.4919  -3.3974  -1.6032
 7S4  C03  C  CH3   0  -0.664   1.7145  -4.6842  -0.8043
 7S4  C04  C  CH3   0  -0.639   2.8029  -2.9957  -2.2835
 7S4  C05  C  CH1   0   0.115   1.0282  -2.2221  -0.7105
 7S4  N06  N  NH1   0  -0.648  -0.2306  -2.5129  -0.0685
 7S4  C07  C  C     0   0.611  -1.0847  -1.5622   0.3467
 7S4  O08  O  O     0  -0.489  -0.8863  -0.3666   0.1662
 7S4  C09  C  CH2   0  -0.703  -2.3023  -2.0784   1.0880
 7S4  C11  C  CR16  0  -0.427  -4.3976  -1.0726   0.1473
 7S4  C12  C  CR6   0   0.323  -5.4232  -0.1424   0.1591
 7S4  C14  C  CR16  0  -0.375  -4.5114   0.8044   2.1795
 7S4  O16  O  O2    0  -0.464  -6.5093   1.6844   1.1238
 7S4  O18  O  O2    0  -0.465  -6.4072  -0.0682  -0.7572
 7S4  C19  C  CH3   0  -0.438  -6.4160  -1.0151  -1.8050
 7S4  N20  N  NH1   0  -0.669   2.0549  -1.8528   0.2456
 7S4  N22  N  N     0  -0.502   3.6718  -0.3854   1.0974
 7S4  C23  C  CSP   0   0.163   4.4780  -1.3742   1.3698
 7S4  N24  N  NS    0  -0.382   5.2514  -2.1981   1.6462
 7S4  N25  N  NH1   0  -0.786   1.8193   0.4279   0.0274
 7S4  C27  C  CR16  0  -0.310   1.5925   2.6209   0.9787
 7S4  C29  C  CR16  0  -0.296   3.0731   4.4306   0.3917
 7S4  C30  C  CR66  0   0.195   3.7768   3.5701  -0.4817
 7S4  C31  C  CR66  0   0.071   3.3570   2.2233  -0.6260
 7S4  C32  C  CR16  0  -0.170   4.0478   1.4236  -1.5624
 7S4  C33  C  CR16  0  -0.326   5.0957   1.9588  -2.2542
 7S4  C34  C  CR16  0  -0.080   5.4568   3.2992  -2.0082
 7S4  N35  N  N     0  -0.432   4.8279   4.0775  -1.1701
 7S4  H1   H  HCR6  0   0.248  -2.7410  -0.1260   2.9393
 7S4  H2   H  HCH3  0   0.259  -7.4681   3.2902   1.8682
 7S4  H3   H  HCH3  0   0.227  -6.7317   2.2675   3.1138
 7S4  H4   H  HCH3  0   0.227  -5.7136   3.3326   2.1209
 7S4  H5   H  HCR6  0   0.269   1.4505   4.6243   1.7540
 7S4  H6   H  HCH3  0   0.234  -0.5302  -3.9391  -2.2611
 7S4  H7   H  HCH3  0   0.235   0.2601  -2.7218  -3.2637
 7S4  H8   H  HCH3  0   0.239   0.7551  -4.4097  -3.3653
 7S4  H9   H  HCH3  0   0.256   2.0720  -5.4681  -1.4728
 7S4  H10  H  HCH3  0   0.232   2.4721  -4.5710  -0.0263
 7S4  H11  H  HCH3  0   0.236   0.8052  -5.0643  -0.3346
 7S4  H12  H  HCH3  0   0.235   2.7085  -2.0391  -2.8030
 7S4  H13  H  HCH3  0   0.230   3.6310  -2.9153  -1.5782
 7S4  H14  H  HCH3  0   0.245   3.0799  -3.7458  -3.0250
 7S4  H15  H  HCH1  0   0.285   0.8803  -1.3706  -1.3772
 7S4  H16  H  HNH1  0   0.413  -0.4420  -3.4713   0.1628
 7S4  H17  H  HCH2  0   0.308  -1.9660  -2.3325   2.0982
 7S4  H18  H  HCH2  0   0.289  -2.6359  -3.0158   0.6372
 7S4  H19  H  HCR6  0   0.277  -4.3421  -1.8160  -0.6378
 7S4  H20  H  HCR6  0   0.280  -4.5329   1.5241   2.9864
 7S4  H21  H  HCH3  0   0.227  -5.5140  -0.9555  -2.4200
 7S4  H22  H  HCH3  0   0.228  -6.5186  -2.0375  -1.4314
 7S4  H23  H  HCH3  0   0.260  -7.2780  -0.7819  -2.4253
 7S4  H24  H  HNH1  0   0.417   2.5043  -2.6081   0.7427
 7S4  H25  H  HNH1  0   0.444   0.8090   0.2810  -0.0584
 7S4  H26  H  HCR6  0   0.271   0.7518   2.2615   1.5586
 7S4  H27  H  HCR6  0   0.264   3.4029   5.4571   0.4835
 7S4  H28  H  HCR6  0   0.262   3.7404   0.4037  -1.7491
 7S4  H29  H  HCR6  0   0.275   5.6425   1.3770  -2.9828
 7S4  H30  H  HCR6  0   0.267   6.2957   3.7328  -2.5421
 7S4  C01  C  CH3   0  -0.632   0.4279  -3.6284  -2.6785

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
 7S4  C34  N35  aromatic  1.305  0.020  1.305
 7S4  C34  C33  aromatic  1.410  0.020  1.410
 7S4  N35  C30  aromatic  1.355  0.020  1.355
 7S4  C33  C32  aromatic  1.365  0.020  1.365
 7S4  C30  C29  aromatic  1.414  0.020  1.414
 7S4  C30  C31  aromatic  1.418  0.020  1.418
 7S4  C29  C28  aromatic  1.366  0.020  1.366
 7S4  C32  C31  aromatic  1.412  0.020  1.412
 7S4  C31  C26  aromatic  1.420  0.020  1.420
 7S4  C28  C27  aromatic  1.408  0.020  1.408
 7S4  C26  C27  aromatic  1.369  0.020  1.369
 7S4  C26  N25  single    1.410  0.020  1.410
 7S4  N22  C23  single    1.305  0.020  1.305
 7S4  N22  C21  double    1.315  0.020  1.315
 7S4  C23  N24  triple    1.163  0.020  1.163
 7S4  N25  C21  single    1.346  0.020  1.346
 7S4  C21  N20  single    1.344  0.020  1.344
 7S4  N20  C05  single    1.451  0.020  1.451
 7S4  C03  C02  single    1.531  0.020  1.531
 7S4  C05  C02  single    1.547  0.020  1.547
 7S4  C05  N06  single    1.443  0.020  1.443
 7S4  C04  C02  single    1.531  0.020  1.531
 7S4  C02  C01  single    1.530  0.020  1.530
 7S4  N06  C07  single    1.344  0.020  1.344
 7S4  O08  C07  double    1.225  0.020  1.225
 7S4  C07  C09  single    1.516  0.020  1.516
 7S4  C09  C10  single    1.499  0.020  1.499
 7S4  C10  C11  aromatic  1.398  0.020  1.398
 7S4  C10  C15  aromatic  1.381  0.020  1.381
 7S4  C11  C12  aromatic  1.385  0.020  1.385
 7S4  C15  C14  aromatic  1.394  0.020  1.394
 7S4  C12  O18  single    1.347  0.020  1.347
 7S4  C12  C13  aromatic  1.411  0.020  1.411
 7S4  O18  C19  single    1.412  0.020  1.412
 7S4  C14  C13  aromatic  1.384  0.020  1.384
 7S4  C13  O16  single    1.347  0.020  1.347
 7S4  O16  C17  single    1.412  0.020  1.412
 7S4  C15  H1   single    0.930  0.020  1.080
 7S4  C17  H2   single    0.970  0.020  1.090
 7S4  C17  H3   single    0.970  0.020  1.090
 7S4  C17  H4   single    0.970  0.020  1.090
 7S4  C28  H5   single    0.930  0.020  1.080
 7S4  C01  H6   single    0.970  0.020  1.090
 7S4  C01  H7   single    0.970  0.020  1.090
 7S4  C01  H8   single    0.970  0.020  1.090
 7S4  C03  H9   single    0.970  0.020  1.090
 7S4  C03  H10  single    0.970  0.020  1.090
 7S4  C03  H11  single    0.970  0.020  1.090
 7S4  C04  H12  single    0.970  0.020  1.090
 7S4  C04  H13  single    0.970  0.020  1.090
 7S4  C04  H14  single    0.970  0.020  1.090
 7S4  C05  H15  single    0.970  0.020  1.090
 7S4  N06  H16  single    0.860  0.020  1.020
 7S4  C09  H17  single    0.970  0.020  1.090
 7S4  C09  H18  single    0.970  0.020  1.090
 7S4  C11  H19  single    0.930  0.020  1.080
 7S4  C14  H20  single    0.930  0.020  1.080
 7S4  C19  H21  single    0.970  0.020  1.090
 7S4  C19  H22  single    0.970  0.020  1.090
 7S4  C19  H23  single    0.970  0.020  1.090
 7S4  N20  H24  single    0.860  0.020  1.020
 7S4  N25  H25  single    0.890  0.020  1.040
 7S4  C27  H26  single    0.930  0.020  1.080
 7S4  C29  H27  single    0.930  0.020  1.080
 7S4  C32  H28  single    0.930  0.020  1.080
 7S4  C33  H29  single    0.930  0.020  1.080
 7S4  C34  H30  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
 7S4  C11  C10  C09  119.88  3.000
 7S4  C11  C10  C15  118.92  3.000
 7S4  C09  C10  C15  121.19  3.000
 7S4  O16  C13  C14  125.20  3.000
 7S4  O16  C13  C12  115.63  3.000
 7S4  C14  C13  C12  119.17  3.000
 7S4  H1   C15  C14  118.95  3.000
 7S4  H1   C15  C10  120.35  3.000
 7S4  C14  C15  C10  120.71  3.000
 7S4  H4   C17  H3   108.70  3.000
 7S4  H4   C17  H2   108.81  3.000
 7S4  H3   C17  H2   108.69  3.000
 7S4  H4   C17  O16  111.94  3.000
 7S4  H3   C17  O16  112.04  3.000
 7S4  H2   C17  O16  106.54  3.000
 7S4  N25  C21  N22  118.63  3.000
 7S4  N25  C21  N20  117.79  3.000
 7S4  N22  C21  N20  123.58  3.000
 7S4  C31  C26  C27  120.21  3.000
 7S4  C27  C26  N25  119.53  3.000
 7S4  C31  C26  N25  120.18  3.000
 7S4  H5   C28  C29  120.25  3.000
 7S4  H5   C28  C27  119.10  3.000
 7S4  C29  C28  C27  120.64  3.000
 7S4  C05  C02  C04  108.28  3.000
 7S4  C04  C02  C03  109.15  3.000
 7S4  C05  C02  C03  112.40  3.000
 7S4  C04  C02  C01  108.84  3.000
 7S4  C05  C02  C01  108.16  3.000
 7S4  C03  C02  C01  109.94  3.000
 7S4  H11  C03  H10  107.90  3.000
 7S4  H11  C03  H9   106.65  3.000
 7S4  H10  C03  H9   106.49  3.000
 7S4  H11  C03  C02  113.34  3.000
 7S4  H10  C03  C02  112.69  3.000
 7S4  H9   C03  C02  109.39  3.000
 7S4  H14  C04  H13  107.31  3.000
 7S4  H14  C04  H12  107.50  3.000
 7S4  H13  C04  H12  107.97  3.000
 7S4  H14  C04  C02  109.83  3.000
 7S4  H13  C04  C02  112.48  3.000
 7S4  H12  C04  C02  111.53  3.000
 7S4  H15  C05  N20  107.45  3.000
 7S4  H15  C05  N06  108.11  3.000
 7S4  N20  C05  N06  112.06  3.000
 7S4  H15  C05  C02  106.31  3.000
 7S4  N06  C05  C02  111.42  3.000
 7S4  N20  C05  C02  111.20  3.000
 7S4  H16  N06  C07  117.93  3.000
 7S4  H16  N06  C05  118.46  3.000
 7S4  C07  N06  C05  123.33  3.000
 7S4  C09  C07  O08  122.29  3.000
 7S4  C09  C07  N06  114.87  3.000
 7S4  O08  C07  N06  122.82  3.000
 7S4  H18  C09  H17  105.99  3.000
 7S4  H18  C09  C07  109.61  3.000
 7S4  H17  C09  C07  106.47  3.000
 7S4  H18  C09  C10  111.14  3.000
 7S4  H17  C09  C10  110.43  3.000
 7S4  C07  C09  C10  112.86  3.000
 7S4  H19  C11  C12  120.36  3.000
 7S4  H19  C11  C10  118.55  3.000
 7S4  C12  C11  C10  121.08  3.000
 7S4  O18  C12  C11  124.92  3.000
 7S4  O18  C12  C13  115.50  3.000
 7S4  C11  C12  C13  119.58  3.000
 7S4  H20  C14  C15  118.63  3.000
 7S4  H20  C14  C13  120.83  3.000
 7S4  C15  C14  C13  120.54  3.000
 7S4  C17  O16  C13  118.01  3.000
 7S4  C19  O18  C12  118.20  3.000
 7S4  H23  C19  H22  108.73  3.000
 7S4  H23  C19  H21  108.75  3.000
 7S4  H22  C19  H21  108.70  3.000
 7S4  H23  C19  O18  106.52  3.000
 7S4  H22  C19  O18  111.96  3.000
 7S4  H21  C19  O18  112.06  3.000
 7S4  H24  N20  C05  116.68  3.000
 7S4  H24  N20  C21  116.32  3.000
 7S4  C05  N20  C21  126.81  3.000
 7S4  C23  N22  C21  119.80  3.000
 7S4  N24  C23  N22  180.00  3.000
 7S4  H25  N25  C26  116.97  3.000
 7S4  H25  N25  C21  116.30  3.000
 7S4  C26  N25  C21  122.53  3.000
 7S4  H26  C27  C28  119.76  3.000
 7S4  H26  C27  C26  119.68  3.000
 7S4  C28  C27  C26  120.56  3.000
 7S4  H27  C29  C30  118.56  3.000
 7S4  H27  C29  C28  121.31  3.000
 7S4  C30  C29  C28  120.12  3.000
 7S4  N35  C30  C31  122.25  3.000
 7S4  C31  C30  C29  119.58  3.000
 7S4  N35  C30  C29  118.17  3.000
 7S4  C32  C31  C30  117.42  3.000
 7S4  C32  C31  C26  123.74  3.000
 7S4  C30  C31  C26  118.83  3.000
 7S4  H28  C32  C33  120.03  3.000
 7S4  H28  C32  C31  120.64  3.000
 7S4  C33  C32  C31  119.32  3.000
 7S4  H29  C33  C34  119.98  3.000
 7S4  H29  C33  C32  121.27  3.000
 7S4  C34  C33  C32  118.75  3.000
 7S4  H30  C34  N35  116.76  3.000
 7S4  H30  C34  C33  119.49  3.000
 7S4  N35  C34  C33  123.75  3.000
 7S4  C34  N35  C30  118.46  3.000
 7S4  H8   C01  H7   107.67  3.000
 7S4  H8   C01  H6   107.49  3.000
 7S4  H7   C01  H6   107.86  3.000
 7S4  H8   C01  C02  110.00  3.000
 7S4  H7   C01  C02  110.98  3.000
 7S4  H6   C01  C02  112.64  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
 7S4  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 7S4  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 7S4  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 7S4  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 7S4  CONST_05  N35  C30  C31  C26   180.00   0.0  0
 7S4  CONST_06  C29  C30  C31  C26     0.00   0.0  0
 7S4  CONST_07  C33  C32  C31  C26   180.00   0.0  0
 7S4  CONST_08  C29  C28  C27  C26     0.00   0.0  0
 7S4  CONST_09  N35  C30  C29  C28   180.00   0.0  0
 7S4  CONST_10  C31  C30  C29  C28     0.00   0.0  0
 7S4  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 7S4  CONST_12  C14  C15  C10  C11     0.00   0.0  0
 7S4  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 7S4  CONST_14  C30  C29  C28  C27     0.00   0.0  0
 7S4  CONST_15  C30  C31  C26  C27     0.00   0.0  0
 7S4  CONST_16  C32  C31  C26  C27   180.00   0.0  0
 7S4  CONST_17  C34  N35  C30  C29   180.00   0.0  0
 7S4  CONST_18  C32  C31  C30  C29   180.00   0.0  0
 7S4  CONST_19  C33  C34  N35  C30     0.00   0.0  0
 7S4  CONST_20  C33  C32  C31  C30     0.00   0.0  0
 7S4  CONST_21  C34  N35  C30  C31     0.00   0.0  0
 7S4  CONST_22  C34  C33  C32  C31     0.00   0.0  0
 7S4  CONST_23  N35  C34  C33  C32     0.00   0.0  0
 7S4  CONST_24  N35  C30  C31  C32     0.00   0.0  0
 7S4  CONST_25  O18  C12  C11  C10   180.00   0.0  0
 7S4  CONST_26  O16  C13  C14  C15   180.00   0.0  0
 7S4  CONST_27  N25  C26  C27  C28   180.00   0.0  0
 7S4  CONST_28  C12  C11  C10  C09   180.00   0.0  0
 7S4  CONST_29  C14  C15  C10  C09   180.00   0.0  0
 7S4  CONST_30  O16  C13  C12  C11   180.00   0.0  0
 7S4  CONST_31  O18  C12  C13  C14   180.00   0.0  0
 7S4  CONST_32  C30  C31  C26  N25   180.00   0.0  0
 7S4  CONST_33  C32  C31  C26  N25     0.00   0.0  0
 7S4  CONST_34  H20  C14  C15  C10   180.00   0.0  0
 7S4  CONST_35  H19  C11  C12  C13   180.00   0.0  0
 7S4  CONST_36  H1   C15  C14  C13   180.00   0.0  0
 7S4  CONST_37  H28  C32  C31  C26     0.00   0.0  0
 7S4  CONST_38  H5   C28  C27  C26   180.00   0.0  0
 7S4  CONST_39  H27  C29  C28  C27   180.00   0.0  0
 7S4  CONST_40  H26  C27  C28  C29   180.00   0.0  0
 7S4  CONST_41  H30  C34  N35  C30   180.00   0.0  0
 7S4  CONST_42  H29  C33  C32  C31   180.00   0.0  0
 7S4  CONST_46  N22  C21  N25  C26     0.00   0.0  0
 7S4  CONST_47  N20  C21  N25  C26   180.00   0.0  0
 7S4  CONST_48  O08  C07  N06  C05     0.00   0.0  0
 7S4  CONST_49  C09  C07  N06  C05   180.00   0.0  0
 7S4  CONST_52  C23  N22  C21  N20     0.00   0.0  0
 7S4  CONST_53  N25  C21  N22  C23   180.00   0.0  0
 7S4  CONST_54  H16  N06  C07  O08   180.00   0.0  0
 7S4  CONST_55  H24  N20  C21  N22     0.00   0.0  0
 7S4  Var_01    C07  C09  C10  C15   -87.42  30.0  2
 7S4  Var_02    C12  C13  O16  C17  -178.43  30.0  2
 7S4  Var_03    N06  C07  C09  C10  -161.54  30.0  2
 7S4  Var_04    H2   C17  O16  C13   178.57  30.0  3
 7S4  Var_05    H21  C19  O18  C12   -61.12  30.0  3
 7S4  Var_06    H9   C03  C02  C01    61.40  30.0  3
 7S4  Var_07    H12  C04  C02  C01    64.38  30.0  3
 7S4  Var_08    H6   C01  C02  C03    59.30  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
 7S4  chir_01  C05  N20  C02  N06  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
 7S4  plan-1  C10  0.020
 7S4  plan-1  C13  0.020
 7S4  plan-1  C15  0.020
 7S4  plan-1  C09  0.020
 7S4  plan-1  C11  0.020
 7S4  plan-1  C12  0.020
 7S4  plan-1  C14  0.020
 7S4  plan-1  O16  0.020
 7S4  plan-1  O18  0.020
 7S4  plan-1  H1   0.020
 7S4  plan-1  H19  0.020
 7S4  plan-1  H20  0.020
 7S4  plan-2  C26  0.020
 7S4  plan-2  C28  0.020
 7S4  plan-2  N25  0.020
 7S4  plan-2  C27  0.020
 7S4  plan-2  C29  0.020
 7S4  plan-2  C30  0.020
 7S4  plan-2  C31  0.020
 7S4  plan-2  C32  0.020
 7S4  plan-2  C33  0.020
 7S4  plan-2  C34  0.020
 7S4  plan-2  N35  0.020
 7S4  plan-2  H5   0.020
 7S4  plan-2  H26  0.020
 7S4  plan-2  H27  0.020
 7S4  plan-2  H28  0.020
 7S4  plan-2  H29  0.020
 7S4  plan-2  H30  0.020
 7S4  plan-3  C05  0.020
 7S4  plan-3  N06  0.020
 7S4  plan-3  C07  0.020
 7S4  plan-3  O08  0.020
 7S4  plan-3  C09  0.020
 7S4  plan-3  H16  0.020
 7S4  plan-4  C21  0.020
 7S4  plan-4  C26  0.020
 7S4  plan-4  C05  0.020
 7S4  plan-4  N20  0.020
 7S4  plan-4  N22  0.020
 7S4  plan-4  C23  0.020
 7S4  plan-4  N25  0.020
 7S4  plan-4  H24  0.020
 7S4  plan-4  H25  0.020

