# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:13:10 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: (3Z)-N-(3-chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylidene)-N-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2c(C)[nH]c(\C=C\3C(=O)Nc4ccc(cc\34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C
#
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
 274  274  (3Z)-N-(3-chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylidene)-N-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide  ligand  69  39  .  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_274
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
 274  C22   C   C     0   0.455   2.1325   1.9552   0.9906
 274  O4    O   O     0  -0.520   1.1068   1.5777   0.4323
 274  C19   C   CR5   0  -0.110   3.1194   0.9608   1.4794
 274  C18   C   CR5   0   0.022   3.5565   0.7598   2.7968
 274  C21   C   CH3   0  -0.765   3.1791   1.5515   4.0007
 274  C20   C   CR5   0   0.399   3.7161  -0.0157   0.6763
 274  C23   C   CH3   0  -0.772   3.6110  -0.2537  -0.7857
 274  N3    N   NR15  0  -0.706   4.5074  -0.7564   1.4585
 274  C17   C   CR5   0   0.281   4.4408  -0.3266   2.7624
 274  C16   C   C1    0  -0.191   5.1741  -0.8394   3.8457
 274  C14   C   CR5   0  -0.157   6.1547  -1.7841   3.9297
 274  C12   C   CR56  0   0.081   6.8957  -2.0935   5.1361
 274  C9    C   CR16  0  -0.326   6.7608  -1.6803   6.4437
 274  C15   C   CR5   0   0.496   6.7851  -2.5667   2.8564
 274  O3    O   O     0  -0.599   6.4935  -2.6521   1.6685
 274  N2    N   NR15  0  -0.675   7.8349  -3.2346   3.4368
 274  C13   C   CR56  0   0.391   7.9416  -2.9613   4.7806
 274  C11   C   CR16  0  -0.318   8.8813  -3.3951   5.6975
 274  C10   C   CR16  0  -0.203   8.7760  -2.9316   7.0035
 274  C8    C   CR6   0  -0.255   7.7250  -2.0929   7.3640
 274  S1    S   S     0   1.299   7.6550  -1.4149   8.9856
 274  O1    O   OS    0  -0.574   6.2628  -1.2948   9.3780
 274  O2    O   OS    0  -0.731   8.5870  -2.1295   9.8400
 274  N1    N   N     0  -0.596   8.2496   0.1491   8.8342
 274  C7    C   CH3   0  -0.577   9.6795   0.2520   8.5431
 274  C3    C   CR6   0   0.265   7.3843   1.0618   8.1651
 274  C1    C   CR16  0  -0.205   7.5648   1.3560   6.8154
 274  C2    C   CR6   0  -0.102   6.6825   2.2243   6.1931
 274  CL1   CL  CL    0  -0.042   6.8853   2.5667   4.5048
 274  C4    C   CR16  0  -0.181   5.6306   2.8072   6.8813
 274  C5    C   CR16  0  -0.273   5.4724   2.5140   8.2287
 274  C6    C   CR16  0  -0.236   6.3426   1.6490   8.8737
 274  C24   C   CH2   0  -0.296   1.4629   4.2830   0.7906
 274  C27   C   CH2   0  -0.247   1.4193   5.4026   1.8154
 274  N5    N   NT    0  -0.325   2.7403   5.9551   2.0395
 274  C28   C   CH3   0  -0.519   2.7012   7.0826   2.9451
 274  C26   C   CH2   0  -0.306   3.6403   4.9223   2.5107
 274  C25   C   CH2   0  -0.316   3.7289   3.7910   1.5020
 274  N4    N   NT    0  -0.429   2.4075   3.2585   1.2049
 274  H211  H   HCH3  0   0.272   3.9076   2.3402   4.1962
 274  H212  H   HCH3  0   0.242   2.2115   2.0338   3.8744
 274  H213  H   HCH3  0   0.246   3.1254   0.9336   4.8968
 274  H231  H   HCH3  0   0.274   3.4002  -1.3025  -0.9971
 274  H232  H   HCH3  0   0.278   2.8153   0.3432  -1.2215
 274  H233  H   HCH3  0   0.261   4.5437   0.0019  -1.2918
 274  H3    H   HNR5  0   0.441   5.1135  -1.5234   1.1710
 274  H16   H   H     0   0.243   4.9248  -0.3564   4.7853
 274  H9    H   HCR6  0   0.279   5.9299  -1.0551   6.7444
 274  H2    H   HNR5  0   0.430   8.4500  -3.8468   2.9221
 274  H11   H   HCR6  0   0.272   9.6857  -4.0607   5.4152
 274  H10   H   HCR6  0   0.284   9.5107  -3.2383   7.7345
 274  H7C1  H   HCH3  0   0.250   9.9580  -0.1469   7.5641
 274  H7C2  H   HCH3  0   0.287  10.2505  -0.2650   9.3088
 274  H7C3  H   HCH3  0   0.263   9.9493   1.3047   8.5766
 274  H1    H   HCR6  0   0.277   8.3729   0.9101   6.2507
 274  H6    H   HCR6  0   0.278   6.2183   1.4320   9.9250
 274  H4    H   HCR6  0   0.267   4.9516   3.4841   6.3814
 274  H5    H   HCR6  0   0.263   4.6626   2.9714   8.7801
 274  H241  H   HCH2  0   0.253   0.4740   3.8458   0.6814
 274  H242  H   HCH2  0   0.182   1.7621   4.6837  -0.1839
 274  H271  H   HCH2  0   0.254   0.7633   6.1896   1.4376
 274  H272  H   HCH2  0   0.136   0.9695   5.0230   2.7487
 274  H281  H   HCH3  0   0.243   3.7023   7.4997   3.0615
 274  H282  H   HCH3  0   0.114   2.3249   6.8232   3.9452
 274  H283  H   HCH3  0   0.248   2.0584   7.8642   2.5383
 274  H261  H   HCH2  0   0.276   3.3234   4.5242   3.4905
 274  H262  H   HCH2  0   0.209   4.6380   5.3456   2.6401
 274  H251  H   HCH2  0   0.286   4.1755   4.1655   0.5749
 274  H252  H   HCH2  0   0.257   4.3811   3.0079   1.8796

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
 274  C22  O4    double    1.227  0.020  1.227
 274  C22  C19   single    1.484  0.020  1.484
 274  C22  N4    single    1.349  0.020  1.349
 274  C19  C18   aromatic  1.403  0.020  1.403
 274  C19  C20   aromatic  1.398  0.020  1.398
 274  C18  C21   single    1.490  0.020  1.490
 274  C18  C17   aromatic  1.401  0.020  1.401
 274  C21  H211  single    0.970  0.020  1.090
 274  C21  H212  single    0.970  0.020  1.090
 274  C21  H213  single    0.970  0.020  1.090
 274  C20  C23   single    1.485  0.020  1.485
 274  C20  N3    aromatic  1.337  0.020  1.337
 274  C23  H231  single    0.970  0.020  1.090
 274  C23  H232  single    0.970  0.020  1.090
 274  C23  H233  single    0.970  0.020  1.090
 274  N3   C17   aromatic  1.375  0.020  1.375
 274  N3   H3    single    0.860  0.020  1.020
 274  C17  C16   single    1.405  0.020  1.405
 274  C16  C14   double    1.364  0.020  1.364
 274  C16  H16   single    0.930  0.020  1.080
 274  C14  C12   single    1.449  0.020  1.449
 274  C14  C15   single    1.470  0.020  1.470
 274  C12  C9    aromatic  1.378  0.020  1.378
 274  C12  C13   aromatic  1.405  0.020  1.405
 274  C9   C8    aromatic  1.395  0.020  1.395
 274  C9   H9    single    0.930  0.020  1.080
 274  C15  O3    double    1.226  0.020  1.226
 274  C15  N2    single    1.373  0.020  1.373
 274  N2   C13   single    1.376  0.020  1.376
 274  N2   H2    single    0.860  0.020  1.020
 274  C13  C11   aromatic  1.383  0.020  1.383
 274  C11  C10   aromatic  1.390  0.020  1.390
 274  C11  H11   single    0.930  0.020  1.080
 274  C10  C8    aromatic  1.392  0.020  1.392
 274  C10  H10   single    0.930  0.020  1.080
 274  C8   S1    single    1.759  0.020  1.759
 274  S1   O1    double    1.451  0.020  1.451
 274  S1   O2    double    1.452  0.020  1.452
 274  S1   N1    single    1.680  0.020  1.680
 274  N1   C7    single    1.463  0.020  1.463
 274  N1   C3    single    1.425  0.020  1.425
 274  C7   H7C1  single    0.970  0.020  1.090
 274  C7   H7C2  single    0.970  0.020  1.090
 274  C7   H7C3  single    0.970  0.020  1.090
 274  C3   C1    aromatic  1.393  0.020  1.393
 274  C3   C6    aromatic  1.390  0.020  1.390
 274  C1   C2    aromatic  1.385  0.020  1.385
 274  C1   H1    single    0.930  0.020  1.080
 274  C2   CL1   single    1.735  0.020  1.735
 274  C2   C4    aromatic  1.386  0.020  1.386
 274  C4   C5    aromatic  1.388  0.020  1.388
 274  C4   H4    single    0.930  0.020  1.080
 274  C5   C6    aromatic  1.386  0.020  1.386
 274  C5   H5    single    0.930  0.020  1.080
 274  C6   H6    single    0.930  0.020  1.080
 274  C24  C27   single    1.518  0.020  1.518
 274  C24  N4    single    1.454  0.020  1.454
 274  C24  H241  single    0.970  0.020  1.090
 274  C24  H242  single    0.970  0.020  1.090
 274  C27  N5    single    1.449  0.020  1.449
 274  C27  H271  single    0.970  0.020  1.090
 274  C27  H272  single    0.970  0.020  1.090
 274  N5   C28   single    1.447  0.020  1.447
 274  N5   C26   single    1.449  0.020  1.449
 274  C28  H281  single    0.970  0.020  1.090
 274  C28  H282  single    0.970  0.020  1.090
 274  C28  H283  single    0.970  0.020  1.090
 274  C26  C25   single    1.518  0.020  1.518
 274  C26  H261  single    0.970  0.020  1.090
 274  C26  H262  single    0.970  0.020  1.090
 274  C25  N4    single    1.455  0.020  1.455
 274  C25  H251  single    0.970  0.020  1.090
 274  C25  H252  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
 274  N4    C22  C19   117.35  3.000
 274  N4    C22  O4    122.67  3.000
 274  C19   C22  O4    119.97  3.000
 274  C20   C19  C18   107.85  3.000
 274  C20   C19  C22   124.25  3.000
 274  C18   C19  C22   127.79  3.000
 274  C17   C18  C21   126.29  3.000
 274  C17   C18  C19   106.54  3.000
 274  C21   C18  C19   127.16  3.000
 274  H213  C21  H212  107.63  3.000
 274  H213  C21  H211  107.18  3.000
 274  H212  C21  H211  107.10  3.000
 274  H213  C21  C18   112.07  3.000
 274  H212  C21  C18   111.52  3.000
 274  H211  C21  C18   111.09  3.000
 274  N3    C20  C23   121.95  3.000
 274  N3    C20  C19   107.67  3.000
 274  C23   C20  C19   130.33  3.000
 274  H233  C23  H232  108.14  3.000
 274  H233  C23  H231  107.48  3.000
 274  H232  C23  H231  108.01  3.000
 274  H233  C23  C20   111.01  3.000
 274  H232  C23  C20   111.03  3.000
 274  H231  C23  C20   111.02  3.000
 274  H3    N3   C17   122.13  3.000
 274  H3    N3   C20   127.17  3.000
 274  C17   N3   C20   110.68  3.000
 274  C16   C17  N3    126.30  3.000
 274  C16   C17  C18   126.40  3.000
 274  N3    C17  C18   107.24  3.000
 274  H16   C16  C14   114.83  3.000
 274  H16   C16  C17   112.65  3.000
 274  C14   C16  C17   132.48  3.000
 274  C15   C14  C12   105.95  3.000
 274  C15   C14  C16   129.19  3.000
 274  C12   C14  C16   124.51  3.000
 274  C13   C12  C9    119.88  3.000
 274  C13   C12  C14   107.58  3.000
 274  C9    C12  C14   132.52  3.000
 274  H9    C9   C8    121.20  3.000
 274  H9    C9   C12   120.79  3.000
 274  C8    C9   C12   118.01  3.000
 274  N2    C15  O3    123.88  3.000
 274  N2    C15  C14   106.15  3.000
 274  O3    C15  C14   129.96  3.000
 274  H2    N2   C13   124.86  3.000
 274  H2    N2   C15   123.07  3.000
 274  C13   N2   C15   112.06  3.000
 274  C11   C13  N2    129.66  3.000
 274  C11   C13  C12   122.14  3.000
 274  N2    C13  C12   108.19  3.000
 274  H11   C11  C10   120.46  3.000
 274  H11   C11  C13   121.69  3.000
 274  C10   C11  C13   117.84  3.000
 274  H10   C10  C8    120.60  3.000
 274  H10   C10  C11   119.30  3.000
 274  C8    C10  C11   120.10  3.000
 274  S1    C8   C10   120.07  3.000
 274  S1    C8   C9    117.81  3.000
 274  C10   C8   C9    121.94  3.000
 274  N1    S1   O2    106.50  3.000
 274  N1    S1   O1    106.67  3.000
 274  O2    S1   O1    119.81  3.000
 274  N1    S1   C8    105.17  3.000
 274  O2    S1   C8    109.09  3.000
 274  O1    S1   C8    108.62  3.000
 274  C3    N1   C7    117.08  3.000
 274  C3    N1   S1    115.07  3.000
 274  C7    N1   S1    115.43  3.000
 274  H7C3  C7   H7C2  107.98  3.000
 274  H7C3  C7   H7C1  108.52  3.000
 274  H7C2  C7   H7C1  108.89  3.000
 274  H7C3  C7   N1    107.73  3.000
 274  H7C2  C7   N1    109.88  3.000
 274  H7C1  C7   N1    113.68  3.000
 274  C6    C3   C1    120.12  3.000
 274  C6    C3   N1    119.11  3.000
 274  C1    C3   N1    120.77  3.000
 274  H1    C1   C2    119.96  3.000
 274  H1    C1   C3    121.02  3.000
 274  C2    C1   C3    119.02  3.000
 274  C4    C2   CL1   119.28  3.000
 274  C4    C2   C1    121.60  3.000
 274  CL1   C2   C1    119.11  3.000
 274  H4    C4   C5    120.63  3.000
 274  H4    C4   C2    120.69  3.000
 274  C5    C4   C2    118.68  3.000
 274  H5    C5   C6    119.80  3.000
 274  H5    C5   C4    119.41  3.000
 274  C6    C5   C4    120.79  3.000
 274  H6    C6   C5    120.38  3.000
 274  H6    C6   C3    119.82  3.000
 274  C5    C6   C3    119.80  3.000
 274  H242  C24  H241  107.84  3.000
 274  H242  C24  N4    109.50  3.000
 274  H241  C24  N4    109.66  3.000
 274  H242  C24  C27   109.79  3.000
 274  H241  C24  C27   109.77  3.000
 274  N4    C24  C27   110.24  3.000
 274  H272  C27  H271  107.20  3.000
 274  H272  C27  N5    111.84  3.000
 274  H271  C27  N5    109.04  3.000
 274  H272  C27  C24   109.21  3.000
 274  H271  C27  C24   108.37  3.000
 274  N5    C27  C24   111.06  3.000
 274  C26   N5   C28   111.64  3.000
 274  C26   N5   C27   110.16  3.000
 274  C28   N5   C27   111.67  3.000
 274  H283  C28  H282  107.86  3.000
 274  H283  C28  H281  107.86  3.000
 274  H282  C28  H281  107.90  3.000
 274  H283  C28  N5    109.93  3.000
 274  H282  C28  N5    113.25  3.000
 274  H281  C28  N5    109.88  3.000
 274  H262  C26  H261  107.27  3.000
 274  H262  C26  C25   108.33  3.000
 274  H261  C26  C25   109.73  3.000
 274  H262  C26  N5    109.27  3.000
 274  H261  C26  N5    111.56  3.000
 274  C25   C26  N5    110.57  3.000
 274  H252  C25  H251  107.20  3.000
 274  H252  C25  N4    110.62  3.000
 274  H251  C25  N4    108.82  3.000
 274  H252  C25  C26   109.95  3.000
 274  H251  C25  C26   109.36  3.000
 274  N4    C25  C26   110.81  3.000
 274  C25   N4   C24   112.97  3.000
 274  C25   N4   C22   124.82  3.000
 274  C24   N4   C22   120.20  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
 274  CONST_01  N3    C17  C18  C19     0.00   0.0  0
 274  CONST_02  C17   N3   C20  C19     0.00   0.0  0
 274  CONST_03  N3    C20  C19  C18     0.00   0.0  0
 274  CONST_04  C20   N3   C17  C18     0.00   0.0  0
 274  CONST_05  C17   C18  C19  C20     0.00   0.0  0
 274  CONST_06  C10   C8   C9   C12     0.00   0.0  0
 274  CONST_07  C10   C11  C13  C12     0.00   0.0  0
 274  CONST_08  C11   C13  C12  C9      0.00   0.0  0
 274  CONST_09  C11   C10  C8   C9      0.00   0.0  0
 274  CONST_10  C8    C9   C12  C13     0.00   0.0  0
 274  CONST_11  C8    C10  C11  C13     0.00   0.0  0
 274  CONST_12  C4    C2   C1   C3      0.00   0.0  0
 274  CONST_13  C4    C5   C6   C3      0.00   0.0  0
 274  CONST_14  C5    C6   C3   C1      0.00   0.0  0
 274  CONST_15  C5    C4   C2   C1      0.00   0.0  0
 274  CONST_16  C6    C3   C1   C2      0.00   0.0  0
 274  CONST_17  C6    C5   C4   C2      0.00   0.0  0
 274  CONST_18  C13   N2   C15  C14     0.00   0.0  0
 274  CONST_19  C17   C18  C19  C22   180.00   0.0  0
 274  CONST_20  N3    C20  C19  C22   180.00   0.0  0
 274  CONST_21  C16   C17  C18  C19   180.00   0.0  0
 274  CONST_22  C23   C20  C19  C18   180.00   0.0  0
 274  CONST_23  C20   C19  C18  C21   180.00   0.0  0
 274  CONST_24  N3    C17  C18  C21   180.00   0.0  0
 274  CONST_25  C16   C17  N3   C20   180.00   0.0  0
 274  CONST_26  C17   N3   C20  C23   180.00   0.0  0
 274  CONST_27  S1    C8   C9   C12   180.00   0.0  0
 274  CONST_28  S1    C8   C10  C11   180.00   0.0  0
 274  CONST_29  C2    C1   C3   N1    180.00   0.0  0
 274  CONST_30  C5    C6   C3   N1    180.00   0.0  0
 274  CONST_31  CL1   C2   C1   C3    180.00   0.0  0
 274  CONST_32  C5    C4   C2   CL1   180.00   0.0  0
 274  CONST_33  C24   N4   C22  C19   180.00   0.0  0
 274  CONST_35  C13   N2   C15  O3    180.00   0.0  0
 274  CONST_36  H3    N3   C20  C19   180.00   0.0  0
 274  CONST_37  H9    C9   C12  C14     0.00   0.0  0
 274  CONST_38  H11   C11  C13  C12   180.00   0.0  0
 274  CONST_39  H10   C10  C8   C9    180.00   0.0  0
 274  CONST_40  H5    C5   C6   C3    180.00   0.0  0
 274  CONST_41  H6    C6   C3   C1    180.00   0.0  0
 274  CONST_42  H4    C4   C2   C1    180.00   0.0  0
 274  CONST_43  H1    C1   C2   C4    180.00   0.0  0
 274  CONST_44  H2    N2   C15  C14   180.00   0.0  0
 274  CONST_45  C24   N4   C22  O4      0.00   0.0  0
 274  Var_01    C26   N5   C27  C24   -59.26  30.0  1
 274  Var_02    C26   C25  N4   C24    53.46  30.0  1
 274  Var_03    C25   N4   C24  C27   -53.28  30.0  1
 274  Var_04    C25   C26  N5   C27    58.84  30.0  1
 274  Var_05    N4    C24  C27  N5     55.82  30.0  1
 274  Var_06    N4    C25  C26  N5    -55.59  30.0  1
 274  Var_07    N4    C22  C19  C18    59.54  30.0  2
 274  Var_08    C14   C16  C17  C18  -172.30  30.0  2
 274  Var_09    C12   C14  C16  C17   173.62  30.0  2
 274  Var_10    O1    S1   C8   C9     38.28  30.0  2
 274  Var_11    C3    N1   S1   C8     71.82  30.0  3
 274  Var_12    H211  C21  C18  C19   -94.27  30.0  2
 274  Var_13    H231  C23  C20  C19  -131.18  30.0  2
 274  Var_14    H281  C28  N5   C27  -177.74  30.0  3
 274  Var_15    H7C1  C7   N1   C3    -74.72  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
 274  plan-1  C22  0.020
 274  plan-1  C19  0.020
 274  plan-1  C18  0.020
 274  plan-1  C21  0.020
 274  plan-1  C20  0.020
 274  plan-1  C23  0.020
 274  plan-1  N3   0.020
 274  plan-1  C17  0.020
 274  plan-1  C16  0.020
 274  plan-1  H3   0.020
 274  plan-2  N1   0.020
 274  plan-2  C3   0.020
 274  plan-2  C1   0.020
 274  plan-2  C2   0.020
 274  plan-2  CL1  0.020
 274  plan-2  C4   0.020
 274  plan-2  C5   0.020
 274  plan-2  C6   0.020
 274  plan-2  H1   0.020
 274  plan-2  H6   0.020
 274  plan-2  H4   0.020
 274  plan-2  H5   0.020
 274  plan-3  C16  0.020
 274  plan-3  C14  0.020
 274  plan-3  C12  0.020
 274  plan-3  C9   0.020
 274  plan-3  C15  0.020
 274  plan-3  O3   0.020
 274  plan-3  N2   0.020
 274  plan-3  C13  0.020
 274  plan-3  C11  0.020
 274  plan-3  C10  0.020
 274  plan-3  C8   0.020
 274  plan-3  S1   0.020
 274  plan-3  H9   0.020
 274  plan-3  H2   0.020
 274  plan-3  H11  0.020
 274  plan-3  H10  0.020
 274  plan-4  S1   0.020
 274  plan-4  N1   0.020
 274  plan-4  C7   0.020
 274  plan-4  C3   0.020
 274  plan-5  C22  0.020
 274  plan-5  O4   0.020
 274  plan-5  C19  0.020
 274  plan-5  C24  0.020
 274  plan-5  C25  0.020
 274  plan-5  N4   0.020

