# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 13:38:22 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
#
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
 MW8  MW8  5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide  ligand  59  34  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MW8
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
 MW8  C2   C   CR6   0  -0.125  -43.5870  339.5981  433.7484
 MW8  C3   C   CR16  0  -0.201  -43.7100  340.7513  434.5117
 MW8  C4   C   CR16  0  -0.317  -43.9206  341.9623  433.8776
 MW8  C5   C   CR6   0   0.001  -44.0110  342.0411  432.4862
 MW8  C6   C   CR16  0  -0.286  -43.8794  340.8682  431.7403
 MW8  C8   C   CR5   0   0.415  -44.2415  343.3258  431.8495
 MW8  C9   C   CR15  0  -0.369  -44.4160  344.5852  432.3478
 MW8  C10  C   CR15  0  -0.305  -44.6233  345.4281  431.2319
 MW8  O12  O   O     0  -0.427  -44.3193  343.3582  430.5131
 MW8  O14  O   O     0  -0.470  -44.2638  343.8407  427.9514
 MW8  C16  C   CH2   0  -0.387  -44.9724  346.1937  426.6998
 MW8  C20  C   CR16  0  -0.325  -48.9049  346.1844  425.1380
 MW8  C21  C   CR16  0  -0.148  -48.1569  347.3426  425.0073
 MW8  C22  C   CR16  0  -0.333  -46.8653  347.3625  425.5138
 MW8  C23  C   CR6   0   0.182  -45.5449  347.0247  428.9178
 MW8  C24  C   CR16  0  -0.239  -44.8043  348.1669  429.1980
 MW8  C25  C   CR16  0  -0.337  -45.3313  349.1776  429.9777
 MW8  C26  C   CR6   0   0.387  -46.6313  349.0883  430.5077
 MW8  C27  C   CR16  0  -0.368  -47.3794  347.9474  430.1783
 MW8  C28  C   CR16  0  -0.216  -46.8421  346.9375  429.3969
 MW8  C30  C   CH2   0  -0.296  -46.8685  351.4694  431.0155
 MW8  C31  C   CH2   0  -0.300  -47.0613  352.3543  432.2315
 MW8  C33  C   CH2   0  -0.297  -48.5874  350.7978  433.1607
 MW8  C34  C   CH2   0  -0.301  -48.4192  349.8723  431.9685
 MW8  C7   C   CR16  0  -0.211  -43.6687  339.6496  432.3651
 MW8  C19  C   CR16  0  -0.075  -48.3203  345.0967  425.7726
 MW8  C11  C   CR5   0   0.270  -44.5554  344.6331  430.1227
 MW8  C17  C   CR6   0   0.246  -46.3670  346.2209  426.1278
 MW8  C13  C   C     0   0.436  -44.6010  344.7830  428.6509
 MW8  N18  N   N     0  -0.410  -47.0859  345.1089  426.2551
 MW8  N32  N   NH1   0  -0.595  -48.4017  352.1749  432.7521
 MW8  N29  N   NT    0  -0.520  -47.1240  350.0736  431.3470
 MW8  N15  N   NT    0  -0.546  -44.9858  345.9796  428.1383
 MW8  BR1  BR  BR    0  -0.037  -43.3074  337.9430  434.6067
 MW8  H1   H   HCR6  0   0.284  -43.6450  340.7170  435.5909
 MW8  H2   H   HCR6  0   0.268  -44.0158  342.8530  434.4848
 MW8  H3   H   HCR6  0   0.269  -43.9423  340.8891  430.6607
 MW8  H4   H   HCR5  0   0.273  -44.4057  344.8839  433.3834
 MW8  H5   H   HCR5  0   0.281  -44.7929  346.4899  431.2737
 MW8  H6   H   HCH2  0   0.281  -44.3938  345.3988  426.2321
 MW8  H7   H   HCH2  0   0.275  -44.4654  347.1373  426.4895
 MW8  H9   H   HCR6  0   0.274  -48.5711  348.2184  424.5250
 MW8  H10  H   HCR6  0   0.269  -46.2523  348.2515  425.4395
 MW8  H11  H   HCR6  0   0.262  -43.7890  348.2545  428.8302
 MW8  H12  H   HCR6  0   0.265  -44.7017  350.0271  430.2034
 MW8  H13  H   HCR6  0   0.270  -48.4000  347.8354  430.5146
 MW8  H14  H   HCR6  0   0.260  -47.4427  346.0658  429.1687
 MW8  H15  H   HCH2  0   0.253  -45.8507  351.5958  430.6551
 MW8  H16  H   HCH2  0   0.218  -47.5434  351.8012  430.2136
 MW8  H17  H   HCH2  0   0.197  -46.2811  352.1132  432.9712
 MW8  H18  H   HCH2  0   0.238  -46.9196  353.3947  431.9337
 MW8  H19  H   HCH2  0   0.239  -49.5931  350.6663  433.5635
 MW8  H20  H   HCH2  0   0.196  -47.8763  350.4892  433.9432
 MW8  H21  H   HCH2  0   0.215  -49.2402  350.0348  431.2546
 MW8  H22  H   HCH2  0   0.250  -48.4929  348.8458  432.3279
 MW8  H23  H   HCR6  0   0.284  -43.5724  338.7537  431.7666
 MW8  H24  H   HCR6  0   0.262  -48.8764  344.1733  425.8932
 MW8  H25  H   HNH1  0   0.356  -48.5494  352.7899  433.5414
 MW8  H8   H   HCR6  0   0.269  -49.9165  346.1193  424.7619

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
 MW8  C20  C21  aromatic  1.385  0.020  1.385
 MW8  C20  C19  aromatic  1.388  0.020  1.388
 MW8  C21  C22  aromatic  1.388  0.020  1.388
 MW8  C19  N18  aromatic  1.325  0.020  1.325
 MW8  C22  C17  aromatic  1.389  0.020  1.389
 MW8  C17  N18  aromatic  1.330  0.020  1.330
 MW8  C17  C16  single    1.508  0.020  1.508
 MW8  C16  N15  single    1.454  0.020  1.454
 MW8  O14  C13  double    1.221  0.020  1.221
 MW8  N15  C13  single    1.357  0.020  1.357
 MW8  N15  C23  single    1.419  0.020  1.419
 MW8  C13  C11  single    1.480  0.020  1.480
 MW8  C23  C28  aromatic  1.386  0.020  1.386
 MW8  C23  C24  aromatic  1.390  0.020  1.390
 MW8  C28  C27  aromatic  1.385  0.020  1.385
 MW8  C27  C26  aromatic  1.404  0.020  1.404
 MW8  C24  C25  aromatic  1.381  0.020  1.381
 MW8  C11  O12  aromatic  1.354  0.020  1.354
 MW8  C11  C10  aromatic  1.366  0.020  1.366
 MW8  O12  C8   aromatic  1.339  0.020  1.339
 MW8  C25  C26  aromatic  1.407  0.020  1.407
 MW8  C26  N29  single    1.385  0.020  1.385
 MW8  C10  C9   aromatic  1.414  0.020  1.414
 MW8  C30  N29  single    1.457  0.020  1.457
 MW8  C30  C31  single    1.516  0.020  1.516
 MW8  N29  C34  single    1.451  0.020  1.451
 MW8  C8   C9   aromatic  1.366  0.020  1.366
 MW8  C8   C5   single    1.452  0.020  1.452
 MW8  C6   C5   aromatic  1.396  0.020  1.396
 MW8  C6   C7   aromatic  1.386  0.020  1.386
 MW8  C34  C33  single    1.519  0.020  1.519
 MW8  C31  N32  single    1.449  0.020  1.449
 MW8  C5   C4   aromatic  1.397  0.020  1.397
 MW8  C7   C2   aromatic  1.387  0.020  1.387
 MW8  N32  C33  single    1.448  0.020  1.448
 MW8  C4   C3   aromatic  1.383  0.020  1.383
 MW8  C2   C3   aromatic  1.388  0.020  1.388
 MW8  C2   BR1  single    1.885  0.020  1.885
 MW8  C3   H1   single    0.930  0.020  1.080
 MW8  C4   H2   single    0.930  0.020  1.080
 MW8  C6   H3   single    0.930  0.020  1.080
 MW8  C9   H4   single    0.930  0.020  1.080
 MW8  C10  H5   single    0.930  0.020  1.080
 MW8  C16  H6   single    0.970  0.020  1.090
 MW8  C16  H7   single    0.970  0.020  1.090
 MW8  C20  H8   single    0.930  0.020  1.080
 MW8  C21  H9   single    0.930  0.020  1.080
 MW8  C22  H10  single    0.930  0.020  1.080
 MW8  C24  H11  single    0.930  0.020  1.080
 MW8  C25  H12  single    0.930  0.020  1.080
 MW8  C27  H13  single    0.930  0.020  1.080
 MW8  C28  H14  single    0.930  0.020  1.080
 MW8  C30  H15  single    0.970  0.020  1.090
 MW8  C30  H16  single    0.970  0.020  1.090
 MW8  C31  H17  single    0.970  0.020  1.090
 MW8  C31  H18  single    0.970  0.020  1.090
 MW8  C33  H19  single    0.970  0.020  1.090
 MW8  C33  H20  single    0.970  0.020  1.090
 MW8  C34  H21  single    0.970  0.020  1.090
 MW8  C34  H22  single    0.970  0.020  1.090
 MW8  C7   H23  single    0.930  0.020  1.080
 MW8  C19  H24  single    0.930  0.020  1.080
 MW8  N32  H25  single    0.890  0.020  1.040

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
 MW8  BR1  C2   C7   119.70  3.000
 MW8  BR1  C2   C3   119.47  3.000
 MW8  C7   C2   C3   120.83  3.000
 MW8  H1   C3   C4   119.63  3.000
 MW8  H1   C3   C2   121.12  3.000
 MW8  C4   C3   C2   119.25  3.000
 MW8  H2   C4   C5   120.45  3.000
 MW8  H2   C4   C3   118.48  3.000
 MW8  C5   C4   C3   121.07  3.000
 MW8  C8   C5   C6   121.59  3.000
 MW8  C6   C5   C4   118.61  3.000
 MW8  C8   C5   C4   119.81  3.000
 MW8  H3   C6   C7   118.42  3.000
 MW8  H3   C6   C5   120.77  3.000
 MW8  C7   C6   C5   120.81  3.000
 MW8  O12  C8   C9   109.54  3.000
 MW8  C9   C8   C5   132.54  3.000
 MW8  O12  C8   C5   117.92  3.000
 MW8  H4   C9   C10  126.49  3.000
 MW8  H4   C9   C8   127.22  3.000
 MW8  C10  C9   C8   106.29  3.000
 MW8  H5   C10  C11  127.85  3.000
 MW8  H5   C10  C9   125.50  3.000
 MW8  C11  C10  C9   106.65  3.000
 MW8  C11  O12  C8   108.70  3.000
 MW8  H7   C16  H6   107.54  3.000
 MW8  H7   C16  N15  108.79  3.000
 MW8  H6   C16  N15  108.81  3.000
 MW8  H7   C16  C17  109.93  3.000
 MW8  H6   C16  C17  109.99  3.000
 MW8  N15  C16  C17  111.68  3.000
 MW8  H8   C20  C19  120.38  3.000
 MW8  H8   C20  C21  121.53  3.000
 MW8  C19  C20  C21  118.09  3.000
 MW8  H9   C21  C22  120.48  3.000
 MW8  H9   C21  C20  120.81  3.000
 MW8  C22  C21  C20  118.71  3.000
 MW8  H10  C22  C17  120.15  3.000
 MW8  H10  C22  C21  120.92  3.000
 MW8  C17  C22  C21  118.92  3.000
 MW8  N15  C23  C28  120.84  3.000
 MW8  C28  C23  C24  118.74  3.000
 MW8  N15  C23  C24  120.41  3.000
 MW8  H11  C24  C25  119.34  3.000
 MW8  H11  C24  C23  119.83  3.000
 MW8  C25  C24  C23  120.79  3.000
 MW8  H12  C25  C26  120.62  3.000
 MW8  H12  C25  C24  118.08  3.000
 MW8  C26  C25  C24  121.26  3.000
 MW8  N29  C26  C27  122.07  3.000
 MW8  N29  C26  C25  120.79  3.000
 MW8  C27  C26  C25  117.11  3.000
 MW8  H13  C27  C28  117.80  3.000
 MW8  H13  C27  C26  120.98  3.000
 MW8  C28  C27  C26  121.21  3.000
 MW8  H14  C28  C27  119.38  3.000
 MW8  H14  C28  C23  119.80  3.000
 MW8  C27  C28  C23  120.82  3.000
 MW8  H16  C30  H15  107.33  3.000
 MW8  H16  C30  N29  110.33  3.000
 MW8  H15  C30  N29  110.54  3.000
 MW8  H16  C30  C31  109.32  3.000
 MW8  H15  C30  C31  108.49  3.000
 MW8  N29  C30  C31  110.75  3.000
 MW8  H18  C31  H17  107.45  3.000
 MW8  H18  C31  N32  109.64  3.000
 MW8  H17  C31  N32  112.76  3.000
 MW8  H18  C31  C30  108.72  3.000
 MW8  H17  C31  C30  108.70  3.000
 MW8  N32  C31  C30  109.48  3.000
 MW8  H20  C33  H19  107.40  3.000
 MW8  H20  C33  N32  112.59  3.000
 MW8  H19  C33  N32  109.69  3.000
 MW8  H20  C33  C34  108.39  3.000
 MW8  H19  C33  C34  108.56  3.000
 MW8  N32  C33  C34  110.10  3.000
 MW8  H22  C34  H21  107.62  3.000
 MW8  H22  C34  N29  109.41  3.000
 MW8  H21  C34  N29  111.58  3.000
 MW8  H22  C34  C33  107.91  3.000
 MW8  H21  C34  C33  109.68  3.000
 MW8  N29  C34  C33  110.52  3.000
 MW8  H23  C7   C6   119.50  3.000
 MW8  H23  C7   C2   121.06  3.000
 MW8  C6   C7   C2   119.44  3.000
 MW8  H24  C19  N18  116.41  3.000
 MW8  H24  C19  C20  120.13  3.000
 MW8  N18  C19  C20  123.46  3.000
 MW8  C13  C11  O12  112.79  3.000
 MW8  O12  C11  C10  108.81  3.000
 MW8  C13  C11  C10  138.31  3.000
 MW8  N18  C17  C22  122.38  3.000
 MW8  N18  C17  C16  116.65  3.000
 MW8  C22  C17  C16  120.97  3.000
 MW8  N15  C13  C11  118.26  3.000
 MW8  C11  C13  O14  118.88  3.000
 MW8  N15  C13  O14  122.83  3.000
 MW8  C17  N18  C19  118.43  3.000
 MW8  H25  N32  C33  109.83  3.000
 MW8  H25  N32  C31  109.88  3.000
 MW8  C33  N32  C31  109.74  3.000
 MW8  C34  N29  C30  112.76  3.000
 MW8  C34  N29  C26  118.59  3.000
 MW8  C30  N29  C26  118.77  3.000
 MW8  C13  N15  C23  123.62  3.000
 MW8  C23  N15  C16  116.02  3.000
 MW8  C13  N15  C16  120.04  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
 MW8  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 MW8  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 MW8  CONST_03  C8   C5   C4   C3    180.00   0.0  0
 MW8  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 MW8  CONST_05  C6   C7   C2   C3      0.00   0.0  0
 MW8  CONST_06  O12  C8   C5   C4    180.00   0.0  0
 MW8  CONST_07  C9   C8   C5   C4      0.00   0.0  0
 MW8  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 MW8  CONST_09  C7   C2   C3   C4      0.00   0.0  0
 MW8  CONST_10  C11  O12  C8   C5    180.00   0.0  0
 MW8  CONST_11  C10  C9   C8   C5    180.00   0.0  0
 MW8  CONST_12  O12  C8   C5   C6      0.00   0.0  0
 MW8  CONST_13  C9   C8   C5   C6    180.00   0.0  0
 MW8  CONST_14  C10  C11  O12  C8      0.00   0.0  0
 MW8  CONST_15  C11  C10  C9   C8      0.00   0.0  0
 MW8  CONST_16  C7   C6   C5   C8    180.00   0.0  0
 MW8  CONST_17  O12  C11  C10  C9      0.00   0.0  0
 MW8  CONST_18  C11  O12  C8   C9      0.00   0.0  0
 MW8  CONST_19  O12  C8   C9   C10     0.00   0.0  0
 MW8  CONST_20  C17  C22  C21  C20     0.00   0.0  0
 MW8  CONST_21  C17  N18  C19  C20     0.00   0.0  0
 MW8  CONST_22  N18  C19  C20  C21     0.00   0.0  0
 MW8  CONST_23  N18  C17  C22  C21     0.00   0.0  0
 MW8  CONST_24  C19  C20  C21  C22     0.00   0.0  0
 MW8  CONST_25  C19  N18  C17  C22     0.00   0.0  0
 MW8  CONST_26  C26  C27  C28  C23     0.00   0.0  0
 MW8  CONST_27  C26  C25  C24  C23     0.00   0.0  0
 MW8  CONST_28  C27  C28  C23  C24     0.00   0.0  0
 MW8  CONST_29  C27  C26  C25  C24     0.00   0.0  0
 MW8  CONST_30  C28  C23  C24  C25     0.00   0.0  0
 MW8  CONST_31  C28  C27  C26  C25     0.00   0.0  0
 MW8  CONST_32  N29  C26  C25  C24   180.00   0.0  0
 MW8  CONST_33  N29  C26  C27  C28   180.00   0.0  0
 MW8  CONST_34  BR1  C2   C3   C4    180.00   0.0  0
 MW8  CONST_35  BR1  C2   C7   C6    180.00   0.0  0
 MW8  CONST_36  C13  C11  O12  C8    180.00   0.0  0
 MW8  CONST_37  C13  C11  C10  C9    180.00   0.0  0
 MW8  CONST_38  C21  C22  C17  C16   180.00   0.0  0
 MW8  CONST_39  C19  N18  C17  C16   180.00   0.0  0
 MW8  CONST_40  N15  C23  C24  C25   180.00   0.0  0
 MW8  CONST_41  N15  C23  C28  C27   180.00   0.0  0
 MW8  CONST_42  H3   C6   C7   C2    180.00   0.0  0
 MW8  CONST_43  H2   C4   C3   C2    180.00   0.0  0
 MW8  CONST_44  H23  C7   C2   C3    180.00   0.0  0
 MW8  CONST_45  H4   C9   C8   C5      0.00   0.0  0
 MW8  CONST_46  H1   C3   C4   C5    180.00   0.0  0
 MW8  CONST_47  H5   C10  C9   C8    180.00   0.0  0
 MW8  CONST_48  H10  C22  C21  C20   180.00   0.0  0
 MW8  CONST_49  H24  C19  C20  C21   180.00   0.0  0
 MW8  CONST_50  H8   C20  C21  C22   180.00   0.0  0
 MW8  CONST_51  H13  C27  C28  C23   180.00   0.0  0
 MW8  CONST_52  H12  C25  C24  C23   180.00   0.0  0
 MW8  CONST_53  H14  C28  C23  C24   180.00   0.0  0
 MW8  CONST_54  H11  C24  C25  C26   180.00   0.0  0
 MW8  CONST_55  H9   C21  C20  C19   180.00   0.0  0
 MW8  CONST_56  C11  C13  N15  C23     0.00   0.0  0
 MW8  CONST_61  C23  N15  C13  O14   180.00   0.0  0
 MW8  CONST_62  C11  C13  N15  C16   180.00   0.0  0
 MW8  CONST_63  C16  N15  C13  O14     0.00   0.0  0
 MW8  Var_01    C30  N29  C26  C25    42.53  30.0  2
 MW8  Var_02    C31  C30  N29  C26  -161.20  30.0  1
 MW8  Var_03    C33  C34  N29  C26   161.75  30.0  1
 MW8  Var_04    C33  N32  C31  C30    61.39  30.0  1
 MW8  Var_05    C34  C33  N32  C31   -61.26  30.0  1
 MW8  Var_06    N29  C30  C31  N32   -56.96  30.0  1
 MW8  Var_07    N29  C34  C33  N32    56.31  30.0  1
 MW8  Var_08    O14  C13  C11  C10   166.86  30.0  2
 MW8  Var_09    N15  C16  C17  C22   117.26  30.0  2
 MW8  Var_10    C17  C16  N15  C23   -66.62  30.0  2

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
 MW8  plan-1  C5   0.020
 MW8  plan-1  C8   0.020
 MW8  plan-1  C9   0.020
 MW8  plan-1  C10  0.020
 MW8  plan-1  O12  0.020
 MW8  plan-1  C11  0.020
 MW8  plan-1  C13  0.020
 MW8  plan-1  H4   0.020
 MW8  plan-1  H5   0.020
 MW8  plan-2  C2   0.020
 MW8  plan-2  C3   0.020
 MW8  plan-2  C4   0.020
 MW8  plan-2  C5   0.020
 MW8  plan-2  C6   0.020
 MW8  plan-2  C8   0.020
 MW8  plan-2  C7   0.020
 MW8  plan-2  BR1  0.020
 MW8  plan-2  H1   0.020
 MW8  plan-2  H2   0.020
 MW8  plan-2  H3   0.020
 MW8  plan-2  H23  0.020
 MW8  plan-3  C16  0.020
 MW8  plan-3  C20  0.020
 MW8  plan-3  C21  0.020
 MW8  plan-3  C22  0.020
 MW8  plan-3  C19  0.020
 MW8  plan-3  C17  0.020
 MW8  plan-3  N18  0.020
 MW8  plan-3  H9   0.020
 MW8  plan-3  H10  0.020
 MW8  plan-3  H24  0.020
 MW8  plan-3  H8   0.020
 MW8  plan-4  C23  0.020
 MW8  plan-4  C24  0.020
 MW8  plan-4  C25  0.020
 MW8  plan-4  C26  0.020
 MW8  plan-4  C27  0.020
 MW8  plan-4  C28  0.020
 MW8  plan-4  N29  0.020
 MW8  plan-4  N15  0.020
 MW8  plan-4  H11  0.020
 MW8  plan-4  H12  0.020
 MW8  plan-4  H13  0.020
 MW8  plan-4  H14  0.020
 MW8  plan-5  O14  0.020
 MW8  plan-5  C16  0.020
 MW8  plan-5  C23  0.020
 MW8  plan-5  C11  0.020
 MW8  plan-5  C13  0.020
 MW8  plan-5  N15  0.020

