# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:20:35 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cccc5CCOc45
#
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
 5MQ  5MQ  N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide  ligand  61  32  .  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_5MQ
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
 5MQ  C4   C  CH2   0  -0.284   3.1935  -2.9272  -1.0682
 5MQ  C5   C  CR6   0   0.217   0.0424  -1.5500   0.3511
 5MQ  C6   C  CR6   0   0.351  -0.0424  -0.1502   0.2302
 5MQ  N1   N  NT    0  -0.533   1.3323  -2.1348   0.2944
 5MQ  C7   C  C     0   0.520   1.4290   1.8193  -0.1442
 5MQ  C8   C  CR6   0  -0.013   2.8736   2.1528  -0.3282
 5MQ  N2   N  NH1   0  -0.753   1.1766   0.5112   0.0964
 5MQ  C9   C  CR16  0  -0.318   3.7879   1.2461  -0.8583
 5MQ  C10  C  CR16  0  -0.229   5.1090   1.6263  -1.0399
 5MQ  C11  C  CR16  0  -0.293   5.5219   2.9035  -0.6913
 5MQ  C12  C  CR6   0   0.114   4.6202   3.8288  -0.1668
 5MQ  C13  C  CH3   0  -0.721   5.0600   5.2207   0.1814
 5MQ  C14  C  CR16  0  -0.319   3.2964   3.4387   0.0002
 5MQ  C15  C  CR16  0  -0.391  -1.2875   0.4694   0.2564
 5MQ  O    O  O     0  -0.463   0.5686   2.6822  -0.2081
 5MQ  C16  C  CR6   0   0.114  -2.4548  -0.2796   0.4131
 5MQ  C19  C  CR6   0  -0.040  -3.7540   0.4192   0.4707
 5MQ  C26  C  CR16  0  -0.314  -3.9114   1.5966   1.2137
 5MQ  C25  C  CR16  0  -0.265  -5.1160   2.2802   1.2689
 5MQ  C24  C  CR16  0  -0.330  -6.2276   1.8039   0.5747
 5MQ  C23  C  CR56  0  -0.022  -6.0969   0.6491  -0.1688
 5MQ  C22  C  CH2   0  -0.521  -7.0861  -0.1235  -0.9929
 5MQ  C21  C  CH2   0  -0.188  -6.1638  -1.1096  -1.7217
 5MQ  O1   O  O     0  -0.487  -4.9181  -1.1196  -0.9986
 5MQ  C20  C  CR56  0   0.374  -4.8815  -0.0234  -0.2139
 5MQ  C17  C  CR16  0  -0.320  -2.3635  -1.6622   0.5456
 5MQ  C18  C  CR16  0  -0.272  -1.1237  -2.2825   0.5110
 5MQ  C2   C  CH2   0  -0.296   1.5828  -3.2080   1.2445
 5MQ  C1   C  CH2   0  -0.285   3.0527  -3.5787   1.2157
 5MQ  C3   C  CH2   0  -0.318   1.7305  -2.5274  -1.0553
 5MQ  N    N  NT    0  -0.411   3.4471  -3.9875  -0.1169
 5MQ  C    C  CH3   0  -0.518   4.8216  -4.4305  -0.1597
 5MQ  H1   H  HCH2  0   0.245   3.4574  -3.2704  -2.0712
 5MQ  H2   H  HCH2  0   0.184   3.8165  -2.0379  -0.8596
 5MQ  H3   H  HNH1  0   0.407   1.9574  -0.1165   0.2553
 5MQ  H4   H  HCR6  0   0.253   3.4797   0.2546  -1.1667
 5MQ  H5   H  HCR6  0   0.263   5.8178   0.9244  -1.4592
 5MQ  H6   H  HCR6  0   0.257   6.5584   3.1866  -0.8314
 5MQ  H7   H  HCH3  0   0.253   5.0028   5.8750  -0.6907
 5MQ  H8   H  HCH3  0   0.247   4.4305   5.6561   0.9563
 5MQ  H9   H  HCH3  0   0.247   6.0914   5.2381   0.5317
 5MQ  H10  H  HCR6  0   0.253   2.5814   4.1454   0.4037
 5MQ  H11  H  HCR6  0   0.276  -1.3599   1.5398   0.1519
 5MQ  H12  H  HCR6  0   0.254  -3.0641   1.9755   1.7722
 5MQ  H13  H  HCR6  0   0.252  -5.1915   3.1836   1.8593
 5MQ  H14  H  HCR6  0   0.254  -7.1722   2.3316   0.6194
 5MQ  H15  H  HCH2  0   0.266  -7.8124  -0.6350  -0.3565
 5MQ  H16  H  HCH2  0   0.246  -6.5489  -2.1273  -1.7497
 5MQ  H17  H  HCR6  0   0.249  -3.2513  -2.2623   0.6893
 5MQ  H18  H  HCR6  0   0.259  -1.0681  -3.3589   0.6111
 5MQ  H19  H  HCH2  0   0.252   1.3088  -2.8698   2.2448
 5MQ  H20  H  HCH2  0   0.210   0.9891  -4.1058   1.0210
 5MQ  H21  H  HCH2  0   0.194   3.6513  -2.7249   1.5780
 5MQ  H22  H  HCH2  0   0.241   3.2205  -4.4071   1.9080
 5MQ  H23  H  HCH2  0   0.253   1.5795  -1.6877  -1.7374
 5MQ  H24  H  HCH2  0   0.229   1.1136  -3.3605  -1.4228
 5MQ  H26  H  HCH3  0   0.193   5.5418  -3.6393   0.1013
 5MQ  H27  H  HCH3  0   0.234   4.9688  -5.2560   0.5381
 5MQ  H28  H  HCH3  0   0.234   5.0682  -4.7887  -1.1603
 5MQ  H29  H  HCH2  0   0.269  -7.6439   0.4994  -1.6916
 5MQ  H30  H  HCH2  0   0.238  -5.9646  -0.7829  -2.7451

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
 5MQ  C22  C23  single    1.501  0.020  1.501
 5MQ  C22  C21  single    1.534  0.020  1.534
 5MQ  C24  C23  aromatic  1.380  0.020  1.380
 5MQ  C24  C25  aromatic  1.394  0.020  1.394
 5MQ  C23  C20  aromatic  1.390  0.020  1.390
 5MQ  C25  C26  aromatic  1.386  0.020  1.386
 5MQ  C21  O1   single    1.440  0.020  1.440
 5MQ  C20  O1   single    1.349  0.020  1.349
 5MQ  C20  C19  aromatic  1.391  0.020  1.391
 5MQ  C26  C19  aromatic  1.401  0.020  1.401
 5MQ  C19  C16  single    1.476  0.020  1.476
 5MQ  C16  C15  aromatic  1.396  0.020  1.396
 5MQ  C16  C17  aromatic  1.392  0.020  1.392
 5MQ  C15  C6   aromatic  1.391  0.020  1.391
 5MQ  C17  C18  aromatic  1.387  0.020  1.387
 5MQ  O    C7   double    1.220  0.020  1.220
 5MQ  C6   N2   single    1.393  0.020  1.393
 5MQ  C6   C5   aromatic  1.408  0.020  1.408
 5MQ  C7   N2   single    1.354  0.020  1.354
 5MQ  C7   C8   single    1.494  0.020  1.494
 5MQ  C18  C5   aromatic  1.386  0.020  1.386
 5MQ  C8   C9   aromatic  1.393  0.020  1.393
 5MQ  C8   C14  aromatic  1.393  0.020  1.393
 5MQ  C5   N1   single    1.417  0.020  1.417
 5MQ  C9   C10  aromatic  1.387  0.020  1.387
 5MQ  C14  C12  aromatic  1.390  0.020  1.390
 5MQ  C10  C11  aromatic  1.387  0.020  1.387
 5MQ  C12  C11  aromatic  1.394  0.020  1.394
 5MQ  C12  C13  single    1.501  0.020  1.501
 5MQ  N1   C2   single    1.455  0.020  1.455
 5MQ  N1   C3   single    1.461  0.020  1.461
 5MQ  C2   C1   single    1.516  0.020  1.516
 5MQ  C3   C4   single    1.517  0.020  1.517
 5MQ  C1   N    single    1.449  0.020  1.449
 5MQ  C4   N    single    1.447  0.020  1.447
 5MQ  N    C    single    1.445  0.020  1.445
 5MQ  C4   H1   single    0.970  0.020  1.090
 5MQ  C4   H2   single    0.970  0.020  1.090
 5MQ  N2   H3   single    0.860  0.020  1.020
 5MQ  C9   H4   single    0.930  0.020  1.080
 5MQ  C10  H5   single    0.930  0.020  1.080
 5MQ  C11  H6   single    0.930  0.020  1.080
 5MQ  C13  H7   single    0.970  0.020  1.090
 5MQ  C13  H8   single    0.970  0.020  1.090
 5MQ  C13  H9   single    0.970  0.020  1.090
 5MQ  C14  H10  single    0.930  0.020  1.080
 5MQ  C15  H11  single    0.930  0.020  1.080
 5MQ  C26  H12  single    0.930  0.020  1.080
 5MQ  C25  H13  single    0.930  0.020  1.080
 5MQ  C24  H14  single    0.930  0.020  1.080
 5MQ  C22  H15  single    0.970  0.020  1.090
 5MQ  C21  H16  single    0.970  0.020  1.090
 5MQ  C17  H17  single    0.930  0.020  1.080
 5MQ  C18  H18  single    0.930  0.020  1.080
 5MQ  C2   H19  single    0.970  0.020  1.090
 5MQ  C2   H20  single    0.970  0.020  1.090
 5MQ  C1   H21  single    0.970  0.020  1.090
 5MQ  C1   H22  single    0.970  0.020  1.090
 5MQ  C3   H23  single    0.970  0.020  1.090
 5MQ  C3   H24  single    0.970  0.020  1.090
 5MQ  C    H26  single    0.970  0.020  1.090
 5MQ  C    H27  single    0.970  0.020  1.090
 5MQ  C    H28  single    0.970  0.020  1.090
 5MQ  C22  H29  single    0.970  0.020  1.090
 5MQ  C21  H30  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
 5MQ  H2   C4   H1   106.84  3.000
 5MQ  H2   C4   N    111.50  3.000
 5MQ  H1   C4   N    109.33  3.000
 5MQ  H2   C4   C3   109.26  3.000
 5MQ  H1   C4   C3   108.88  3.000
 5MQ  N    C4   C3   110.90  3.000
 5MQ  C18  C5   N1   123.51  3.000
 5MQ  N1   C5   C6   117.50  3.000
 5MQ  C18  C5   C6   118.99  3.000
 5MQ  C15  C6   N2   124.99  3.000
 5MQ  N2   C6   C5   115.32  3.000
 5MQ  C15  C6   C5   119.69  3.000
 5MQ  C3   N1   C2   110.99  3.000
 5MQ  C3   N1   C5   113.32  3.000
 5MQ  C2   N1   C5   115.77  3.000
 5MQ  O    C7   N2   124.13  3.000
 5MQ  N2   C7   C8   114.70  3.000
 5MQ  O    C7   C8   121.17  3.000
 5MQ  C14  C8   C9   119.44  3.000
 5MQ  C14  C8   C7   118.07  3.000
 5MQ  C9   C8   C7   122.44  3.000
 5MQ  H3   N2   C7   118.84  3.000
 5MQ  H3   N2   C6   111.38  3.000
 5MQ  C7   N2   C6   129.71  3.000
 5MQ  H4   C9   C10  119.00  3.000
 5MQ  H4   C9   C8   121.17  3.000
 5MQ  C10  C9   C8   119.79  3.000
 5MQ  H5   C10  C11  119.99  3.000
 5MQ  H5   C10  C9   119.80  3.000
 5MQ  C11  C10  C9   120.22  3.000
 5MQ  H6   C11  C12  119.58  3.000
 5MQ  H6   C11  C10  119.54  3.000
 5MQ  C12  C11  C10  120.88  3.000
 5MQ  C14  C12  C13  120.76  3.000
 5MQ  C13  C12  C11  120.89  3.000
 5MQ  C14  C12  C11  118.34  3.000
 5MQ  H9   C13  H8   108.18  3.000
 5MQ  H9   C13  H7   107.27  3.000
 5MQ  H8   C13  H7   107.37  3.000
 5MQ  H9   C13  C12  111.52  3.000
 5MQ  H8   C13  C12  111.50  3.000
 5MQ  H7   C13  C12  110.80  3.000
 5MQ  H10  C14  C12  119.35  3.000
 5MQ  H10  C14  C8   119.32  3.000
 5MQ  C12  C14  C8   121.32  3.000
 5MQ  H11  C15  C16  119.18  3.000
 5MQ  H11  C15  C6   120.04  3.000
 5MQ  C16  C15  C6   120.78  3.000
 5MQ  C17  C16  C19  121.61  3.000
 5MQ  C17  C16  C15  119.27  3.000
 5MQ  C19  C16  C15  119.10  3.000
 5MQ  C20  C19  C26  115.93  3.000
 5MQ  C26  C19  C16  121.15  3.000
 5MQ  C20  C19  C16  122.92  3.000
 5MQ  H12  C26  C25  119.12  3.000
 5MQ  H12  C26  C19  118.65  3.000
 5MQ  C25  C26  C19  122.22  3.000
 5MQ  H13  C25  C24  120.09  3.000
 5MQ  H13  C25  C26  119.62  3.000
 5MQ  C24  C25  C26  120.30  3.000
 5MQ  H14  C24  C23  120.85  3.000
 5MQ  H14  C24  C25  120.55  3.000
 5MQ  C23  C24  C25  118.60  3.000
 5MQ  C20  C23  C22  108.02  3.000
 5MQ  C20  C23  C24  120.35  3.000
 5MQ  C22  C23  C24  131.61  3.000
 5MQ  H29  C22  H15  107.50  3.000
 5MQ  H29  C22  C21  111.75  3.000
 5MQ  H15  C22  C21  112.05  3.000
 5MQ  H29  C22  C23  113.27  3.000
 5MQ  H15  C22  C23  111.04  3.000
 5MQ  C21  C22  C23  101.27  3.000
 5MQ  H30  C21  H16  108.66  3.000
 5MQ  H30  C21  O1   108.34  3.000
 5MQ  H16  C21  O1   108.20  3.000
 5MQ  H30  C21  C22  111.25  3.000
 5MQ  H16  C21  C22  113.61  3.000
 5MQ  O1   C21  C22  106.61  3.000
 5MQ  C20  O1   C21  108.05  3.000
 5MQ  O1   C20  C23  112.86  3.000
 5MQ  O1   C20  C19  124.53  3.000
 5MQ  C23  C20  C19  122.60  3.000
 5MQ  H17  C17  C18  119.29  3.000
 5MQ  H17  C17  C16  120.67  3.000
 5MQ  C18  C17  C16  120.03  3.000
 5MQ  H18  C18  C17  119.23  3.000
 5MQ  H18  C18  C5   119.53  3.000
 5MQ  C17  C18  C5   121.24  3.000
 5MQ  H20  C2   H19  107.70  3.000
 5MQ  H20  C2   C1   108.66  3.000
 5MQ  H19  C2   C1   109.67  3.000
 5MQ  H20  C2   N1   112.13  3.000
 5MQ  H19  C2   N1   109.08  3.000
 5MQ  C1   C2   N1   109.56  3.000
 5MQ  H22  C1   H21  107.17  3.000
 5MQ  H22  C1   N    109.10  3.000
 5MQ  H21  C1   N    111.87  3.000
 5MQ  H22  C1   C2   108.80  3.000
 5MQ  H21  C1   C2   109.29  3.000
 5MQ  N    C1   C2   110.51  3.000
 5MQ  H24  C3   H23  107.22  3.000
 5MQ  H24  C3   N1   111.06  3.000
 5MQ  H23  C3   N1   109.43  3.000
 5MQ  H24  C3   C4   109.79  3.000
 5MQ  H23  C3   C4   109.31  3.000
 5MQ  N1   C3   C4   109.97  3.000
 5MQ  C    N    C1   111.89  3.000
 5MQ  C    N    C4   111.84  3.000
 5MQ  C1   N    C4   110.51  3.000
 5MQ  H28  C    H27  107.92  3.000
 5MQ  H28  C    H26  107.78  3.000
 5MQ  H27  C    H26  107.68  3.000
 5MQ  H28  C    N    110.06  3.000
 5MQ  H27  C    N    109.97  3.000
 5MQ  H26  C    N    113.26  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
 5MQ  CONST_01  C16  C15  C6   C5      0.00   0.0  0
 5MQ  CONST_02  C16  C17  C18  C5      0.00   0.0  0
 5MQ  CONST_03  C19  C16  C15  C6    180.00   0.0  0
 5MQ  CONST_04  C17  C16  C15  C6      0.00   0.0  0
 5MQ  CONST_05  C17  C18  C5   C6      0.00   0.0  0
 5MQ  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 5MQ  CONST_07  C11  C12  C14  C8      0.00   0.0  0
 5MQ  CONST_08  C12  C14  C8   C9      0.00   0.0  0
 5MQ  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 5MQ  CONST_10  C14  C8   C9   C10     0.00   0.0  0
 5MQ  CONST_11  C14  C12  C11  C10     0.00   0.0  0
 5MQ  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 5MQ  CONST_15  C18  C5   C6   C15     0.00   0.0  0
 5MQ  CONST_16  C23  C20  C19  C16   180.00   0.0  0
 5MQ  CONST_17  C25  C26  C19  C16   180.00   0.0  0
 5MQ  CONST_18  C24  C23  C20  C19     0.00   0.0  0
 5MQ  CONST_19  C24  C25  C26  C19     0.00   0.0  0
 5MQ  CONST_20  C18  C17  C16  C19   180.00   0.0  0
 5MQ  CONST_21  C23  C24  C25  C26     0.00   0.0  0
 5MQ  CONST_22  C23  C20  C19  C26     0.00   0.0  0
 5MQ  CONST_24  C20  C23  C24  C25     0.00   0.0  0
 5MQ  CONST_25  C20  C19  C26  C25     0.00   0.0  0
 5MQ  CONST_27  C15  C6   C5   N1    180.00   0.0  0
 5MQ  CONST_28  C17  C18  C5   N1    180.00   0.0  0
 5MQ  CONST_29  O1   C20  C19  C16     0.00   0.0  0
 5MQ  CONST_30  N2   C6   C5   N1      0.00   0.0  0
 5MQ  CONST_31  C10  C9   C8   C7    180.00   0.0  0
 5MQ  CONST_32  C12  C14  C8   C7    180.00   0.0  0
 5MQ  CONST_33  C13  C12  C14  C8    180.00   0.0  0
 5MQ  CONST_34  C16  C15  C6   N2    180.00   0.0  0
 5MQ  CONST_35  C18  C5   C6   N2    180.00   0.0  0
 5MQ  CONST_36  C13  C12  C11  C10   180.00   0.0  0
 5MQ  CONST_37  H11  C15  C6   C5    180.00   0.0  0
 5MQ  CONST_38  H17  C17  C18  C5    180.00   0.0  0
 5MQ  CONST_39  H18  C18  C5   C6    180.00   0.0  0
 5MQ  CONST_40  H5   C10  C9   C8    180.00   0.0  0
 5MQ  CONST_41  H10  C14  C8   C9    180.00   0.0  0
 5MQ  CONST_42  H6   C11  C10  C9    180.00   0.0  0
 5MQ  CONST_43  H4   C9   C10  C11   180.00   0.0  0
 5MQ  CONST_44  H12  C26  C19  C16     0.00   0.0  0
 5MQ  CONST_45  H13  C25  C26  C19   180.00   0.0  0
 5MQ  CONST_46  H14  C24  C25  C26   180.00   0.0  0
 5MQ  CONST_47  C8   C7   N2   C6    180.00   0.0  0
 5MQ  CONST_48  C7   N2   C6   C5    180.00   0.0  0
 5MQ  CONST_49  C15  C6   N2   C7      0.00   0.0  0
 5MQ  CONST_50  H3   N2   C6   C5      0.00   0.0  0
 5MQ  CONST_51  O    C7   N2   C6      0.00   0.0  0
 5MQ  Var_01    C5   N1   C3   C4    170.69  30.0  1
 5MQ  Var_02    C2   C1   N    C4     58.42  30.0  1
 5MQ  Var_03    C1   C2   N1   C5   -171.09  30.0  1
 5MQ  Var_04    N    C1   C2   N1    -58.35  30.0  1
 5MQ  Var_05    N    C4   C3   N1     56.51  30.0  1
 5MQ  Var_06    C21  C22  C23  C24   169.55  30.0  1
 5MQ  Var_07    O1   C21  C22  C23    17.24  30.0  1
 5MQ  Var_08    C3   C4   N    C1    -57.53  30.0  1
 5MQ  Var_09    C9   C8   C7   N2     30.12  30.0  2
 5MQ  Var_10    H26  C    N    C4     61.81  30.0  3
 5MQ  Var_11    H7   C13  C12  C11    86.34  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
 5MQ  plan-1  C7   0.020
 5MQ  plan-1  C8   0.020
 5MQ  plan-1  C9   0.020
 5MQ  plan-1  C10  0.020
 5MQ  plan-1  C11  0.020
 5MQ  plan-1  C12  0.020
 5MQ  plan-1  C13  0.020
 5MQ  plan-1  C14  0.020
 5MQ  plan-1  H4   0.020
 5MQ  plan-1  H5   0.020
 5MQ  plan-1  H6   0.020
 5MQ  plan-1  H10  0.020
 5MQ  plan-2  C16  0.020
 5MQ  plan-2  C19  0.020
 5MQ  plan-2  C26  0.020
 5MQ  plan-2  C25  0.020
 5MQ  plan-2  C24  0.020
 5MQ  plan-2  C23  0.020
 5MQ  plan-2  C22  0.020
 5MQ  plan-2  O1   0.020
 5MQ  plan-2  C20  0.020
 5MQ  plan-2  H12  0.020
 5MQ  plan-2  H13  0.020
 5MQ  plan-2  H14  0.020
 5MQ  plan-3  C5   0.020
 5MQ  plan-3  C6   0.020
 5MQ  plan-3  N1   0.020
 5MQ  plan-3  N2   0.020
 5MQ  plan-3  C15  0.020
 5MQ  plan-3  C16  0.020
 5MQ  plan-3  C19  0.020
 5MQ  plan-3  C17  0.020
 5MQ  plan-3  C18  0.020
 5MQ  plan-3  H11  0.020
 5MQ  plan-3  H17  0.020
 5MQ  plan-3  H18  0.020
 5MQ  plan-4  C6   0.020
 5MQ  plan-4  C7   0.020
 5MQ  plan-4  C8   0.020
 5MQ  plan-4  N2   0.020
 5MQ  plan-4  O    0.020
 5MQ  plan-4  H3   0.020

