# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:56:56 2021
#   Inital geometry file: a 155 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OC5CCOCC5
#
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
 Q7K  Q7K  'None                     '  ligand  67  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q7K
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
 Q7K  O3   O  O2    0  -0.506  32.0055  28.7911   0.5481
 Q7K  C4   C  CH2   0  -0.314  37.2126  28.4791  -4.2320
 Q7K  O4   O  O2    0  -0.481  28.3574  30.6920   1.1958
 Q7K  C6   C  C     0   0.504  35.0389  28.7803  -3.2466
 Q7K  N1   N  NT    0  -0.449  39.1494  30.3424  -1.5132
 Q7K  C7   C  CH2   0  -0.333  33.8707  29.7222  -2.9528
 Q7K  C8   C  CR6   0   0.357  33.9499  29.6022  -0.5917
 Q7K  N2   N  NT    0  -0.449  35.9683  29.2298  -4.1103
 Q7K  C9   C  CR16  0  -0.482  35.2423  30.1016  -0.5260
 Q7K  C10  C  CR6   0   0.376  35.8926  30.2783   0.7023
 Q7K  C11  C  CR16  0  -0.329  35.2190  29.9598   1.8777
 Q7K  C12  C  CR16  0  -0.318  33.9152  29.4843   1.8032
 Q7K  N3   N  NH1   0  -0.802  37.2056  30.7442   0.6291
 Q7K  C13  C  CR6   0   0.242  33.2685  29.2971   0.5960
 Q7K  C14  C  CH1   0   0.053  30.9533  29.7482   0.3970
 Q7K  C15  C  CH2   0  -0.483  30.7469  30.5899   1.6484
 Q7K  N4   N  N     0  -0.484  37.5127  31.5682   2.7952
 Q7K  C1   C  CH3   0  -0.528  40.2008  29.4217  -1.1138
 Q7K  C2   C  CH2   0  -0.261  38.6478  30.0580  -2.8530
 Q7K  C3   C  CH2   0  -0.477  38.1191  28.6388  -3.0143
 Q7K  O1   O  O     0  -0.477  35.1105  27.6998  -2.6846
 Q7K  O2   O  O2    0  -0.461  33.2611  29.3940  -1.7337
 Q7K  C16  C  CH2   0  -0.185  29.5063  31.4580   1.4823
 Q7K  C17  C  CH2   0  -0.192  28.5054  29.9486   0.0065
 Q7K  C18  C  CH2   0  -0.487  29.6812  28.9835   0.0800
 Q7K  C19  C  CR6   0   0.459  37.9375  31.4241   1.5425
 Q7K  C20  C  CR16  0   0.043  38.2887  32.2135   3.6667
 Q7K  N5   N  N     0  -0.450  39.4734  32.7469   3.4600
 Q7K  C21  C  CR56  0   0.484  39.8805  32.6234   2.1935
 Q7K  N6   N  NR15  0  -0.664  41.0305  33.1059   1.6719
 Q7K  C22  C  CR15  0  -0.060  41.0724  32.8168   0.3319
 Q7K  C23  C  CR5   0  -0.032  39.9448  32.1423  -0.0377
 Q7K  C24  C  CH2   0  -0.381  39.5913  31.7310  -1.4284
 Q7K  C25  C  CR56  0  -0.120  39.1713  31.9956   1.1611
 Q7K  H1   H  HCH2  0   0.263  36.9885  27.4228  -4.3830
 Q7K  H2   H  HCH2  0   0.252  37.7214  28.8235  -5.1326
 Q7K  H3   H  HCH3  0   0.266  34.7933  30.5257  -5.2950
 Q7K  H4   H  HCH3  0   0.246  35.9690  31.3567  -4.2638
 Q7K  H5   H  HCH3  0   0.273  36.4969  30.4713  -5.6888
 Q7K  H7   H  HCH2  0   0.260  34.1789  30.7728  -2.9655
 Q7K  H8   H  HCH2  0   0.311  33.1022  29.6057  -3.7206
 Q7K  H9   H  HCR6  0   0.268  35.7813  30.3802  -1.4231
 Q7K  H10  H  HCR6  0   0.271  35.6919  30.0838   2.8372
 Q7K  H11  H  HCR6  0   0.261  33.3912  29.2333   2.7172
 Q7K  H12  H  HNH1  0   0.431  37.7153  30.5364  -0.2404
 Q7K  H13  H  HCH1  0   0.219  31.1798  30.4172  -0.4438
 Q7K  H14  H  HCH2  0   0.231  30.6335  29.9345   2.5175
 Q7K  H15  H  HCH2  0   0.245  31.6048  31.2407   1.8353
 Q7K  H16  H  HCH3  0   0.251  40.5829  29.6943  -0.1310
 Q7K  H17  H  HCH3  0   0.249  39.8145  28.4068  -1.0436
 Q7K  H18  H  HCH3  0   0.207  41.0462  29.4211  -1.8166
 Q7K  H19  H  HCH2  0   0.217  39.4240  30.2428  -3.6133
 Q7K  H20  H  HCH2  0   0.231  37.8494  30.7785  -3.0510
 Q7K  H21  H  HCH2  0   0.241  37.5761  28.3373  -2.1156
 Q7K  H22  H  HCH2  0   0.248  38.9458  27.9333  -3.1252
 Q7K  H23  H  HCH2  0   0.201  29.6816  32.1969   0.6863
 Q7K  H24  H  HCH2  0   0.242  29.3040  32.0106   2.4009
 Q7K  H25  H  HCH2  0   0.201  28.6377  30.6241  -0.8514
 Q7K  H26  H  HCH2  0   0.242  27.5743  29.4022  -0.1487
 Q7K  H27  H  HCH2  0   0.233  29.4981  28.2368   0.8587
 Q7K  H28  H  HCH2  0   0.247  29.7739  28.4554  -0.8722
 Q7K  H29  H  HCR6  0   0.246  37.8895  32.2987   4.6721
 Q7K  H30  H  HNR5  0   0.413  41.7365  33.6106   2.1828
 Q7K  H31  H  HCR5  0   0.292  41.9108  33.1275  -0.2708
 Q7K  H32  H  HCH2  0   0.234  40.4484  31.9256  -2.0914
 Q7K  H33  H  HCH2  0   0.256  38.7709  32.3552  -1.7978
 Q7K  C5   C  CH3   0  -0.560  35.7911  30.4606  -4.8626

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
 Q7K  C5   N2   single    1.453  0.020  1.453
 Q7K  C4   N2   single    1.458  0.020  1.458
 Q7K  C4   C3   single    1.526  0.020  1.526
 Q7K  N2   C6   single    1.346  0.020  1.346
 Q7K  C6   C7   single    1.529  0.020  1.529
 Q7K  C6   O1   double    1.220  0.020  1.220
 Q7K  C3   C2   single    1.523  0.020  1.523
 Q7K  C7   O2   single    1.402  0.020  1.402
 Q7K  C2   N1   single    1.459  0.020  1.459
 Q7K  O2   C8   single    1.350  0.020  1.350
 Q7K  N1   C24  single    1.460  0.020  1.460
 Q7K  N1   C1   single    1.453  0.020  1.453
 Q7K  C24  C23  single    1.493  0.020  1.493
 Q7K  C9   C8   aromatic  1.387  0.020  1.387
 Q7K  C9   C10  aromatic  1.401  0.020  1.401
 Q7K  C8   C13  single    1.403  0.020  1.403
 Q7K  C17  C18  single    1.523  0.020  1.523
 Q7K  C17  O4   single    1.410  0.020  1.410
 Q7K  C23  C22  single    1.365  0.020  1.365
 Q7K  C23  C25  aromatic  1.434  0.020  1.434
 Q7K  C18  C14  single    1.518  0.020  1.518
 Q7K  C14  O3   single    1.430  0.020  1.430
 Q7K  C14  C15  single    1.522  0.020  1.522
 Q7K  C22  N6   aromatic  1.371  0.020  1.371
 Q7K  N3   C10  single    1.395  0.020  1.395
 Q7K  N3   C19  single    1.354  0.020  1.354
 Q7K  O3   C13  single    1.361  0.020  1.361
 Q7K  C10  C11  single    1.392  0.020  1.392
 Q7K  C13  C12  aromatic  1.382  0.020  1.382
 Q7K  C25  C19  aromatic  1.412  0.020  1.412
 Q7K  C25  C21  single    1.401  0.020  1.401
 Q7K  O4   C16  single    1.410  0.020  1.410
 Q7K  C16  C15  single    1.523  0.020  1.523
 Q7K  C19  N4   single    1.331  0.020  1.331
 Q7K  N6   C21  aromatic  1.352  0.020  1.352
 Q7K  C11  C12  aromatic  1.390  0.020  1.390
 Q7K  C21  N5   aromatic  1.336  0.020  1.336
 Q7K  N4   C20  aromatic  1.334  0.020  1.334
 Q7K  N5   C20  aromatic  1.316  0.020  1.316
 Q7K  C4   H1   single    0.970  0.020  1.090
 Q7K  C4   H2   single    0.970  0.020  1.090
 Q7K  C5   H3   single    0.970  0.020  1.090
 Q7K  C5   H4   single    0.970  0.020  1.090
 Q7K  C5   H5   single    0.970  0.020  1.090
 Q7K  C7   H7   single    0.970  0.020  1.090
 Q7K  C7   H8   single    0.970  0.020  1.090
 Q7K  C9   H9   single    0.930  0.020  1.080
 Q7K  C11  H10  single    0.930  0.020  1.080
 Q7K  C12  H11  single    0.930  0.020  1.080
 Q7K  N3   H12  single    0.860  0.020  1.020
 Q7K  C14  H13  single    0.970  0.020  1.090
 Q7K  C15  H14  single    0.970  0.020  1.090
 Q7K  C15  H15  single    0.970  0.020  1.090
 Q7K  C1   H16  single    0.970  0.020  1.090
 Q7K  C1   H17  single    0.970  0.020  1.090
 Q7K  C1   H18  single    0.970  0.020  1.090
 Q7K  C2   H19  single    0.970  0.020  1.090
 Q7K  C2   H20  single    0.970  0.020  1.090
 Q7K  C3   H21  single    0.970  0.020  1.090
 Q7K  C3   H22  single    0.970  0.020  1.090
 Q7K  C16  H23  single    0.970  0.020  1.090
 Q7K  C16  H24  single    0.970  0.020  1.090
 Q7K  C17  H25  single    0.970  0.020  1.090
 Q7K  C17  H26  single    0.970  0.020  1.090
 Q7K  C18  H27  single    0.970  0.020  1.090
 Q7K  C18  H28  single    0.970  0.020  1.090
 Q7K  C20  H29  single    0.930  0.020  1.080
 Q7K  N6   H30  single    0.860  0.020  1.020
 Q7K  C22  H31  single    0.930  0.020  1.080
 Q7K  C24  H32  single    0.970  0.020  1.090
 Q7K  C24  H33  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
 Q7K  C14  O3   C13  115.94  3.000
 Q7K  H2   C4   H1   106.71  3.000
 Q7K  H2   C4   C3   110.41  3.000
 Q7K  H1   C4   C3   109.50  3.000
 Q7K  H2   C4   N2   107.73  3.000
 Q7K  H1   C4   N2   109.57  3.000
 Q7K  C3   C4   N2   112.72  3.000
 Q7K  C17  O4   C16  111.85  3.000
 Q7K  O1   C6   N2   123.42  3.000
 Q7K  O1   C6   C7   120.12  3.000
 Q7K  N2   C6   C7   116.43  3.000
 Q7K  C24  N1   C2   110.06  3.000
 Q7K  C24  N1   C1   111.57  3.000
 Q7K  C2   N1   C1   112.19  3.000
 Q7K  H8   C7   H7   106.98  3.000
 Q7K  H8   C7   O2   106.28  3.000
 Q7K  H7   C7   O2   110.92  3.000
 Q7K  H8   C7   C6   109.68  3.000
 Q7K  H7   C7   C6   111.95  3.000
 Q7K  O2   C7   C6   110.80  3.000
 Q7K  O2   C8   C13  115.77  3.000
 Q7K  C13  C8   C9   119.39  3.000
 Q7K  O2   C8   C9   124.83  3.000
 Q7K  C6   N2   C5   122.06  3.000
 Q7K  C6   N2   C4   118.09  3.000
 Q7K  C5   N2   C4   119.79  3.000
 Q7K  H9   C9   C10  117.56  3.000
 Q7K  H9   C9   C8   121.14  3.000
 Q7K  C10  C9   C8   121.30  3.000
 Q7K  N3   C10  C11  125.19  3.000
 Q7K  C11  C10  C9   119.14  3.000
 Q7K  N3   C10  C9   115.66  3.000
 Q7K  H10  C11  C12  119.95  3.000
 Q7K  H10  C11  C10  120.91  3.000
 Q7K  C12  C11  C10  119.15  3.000
 Q7K  H11  C12  C13  118.65  3.000
 Q7K  H11  C12  C11  119.20  3.000
 Q7K  C13  C12  C11  122.14  3.000
 Q7K  H12  N3   C19  113.82  3.000
 Q7K  H12  N3   C10  116.30  3.000
 Q7K  C19  N3   C10  129.88  3.000
 Q7K  C12  C13  C8   118.86  3.000
 Q7K  C12  C13  O3   121.00  3.000
 Q7K  C8   C13  O3   120.11  3.000
 Q7K  H13  C14  C18  108.66  3.000
 Q7K  H13  C14  C15  108.70  3.000
 Q7K  C18  C14  C15  109.68  3.000
 Q7K  H13  C14  O3   109.68  3.000
 Q7K  C15  C14  O3   112.51  3.000
 Q7K  C18  C14  O3   107.54  3.000
 Q7K  H15  C15  H14  107.58  3.000
 Q7K  H15  C15  C16  108.58  3.000
 Q7K  H14  C15  C16  110.08  3.000
 Q7K  H15  C15  C14  111.32  3.000
 Q7K  H14  C15  C14  109.62  3.000
 Q7K  C16  C15  C14  109.63  3.000
 Q7K  C20  N4   C19  118.81  3.000
 Q7K  H18  C1   H17  108.28  3.000
 Q7K  H18  C1   H16  107.90  3.000
 Q7K  H17  C1   H16  107.45  3.000
 Q7K  H18  C1   N1   112.39  3.000
 Q7K  H17  C1   N1   110.59  3.000
 Q7K  H16  C1   N1   110.07  3.000
 Q7K  H20  C2   H19  106.18  3.000
 Q7K  H20  C2   C3   109.96  3.000
 Q7K  H19  C2   C3   109.13  3.000
 Q7K  H20  C2   N1   106.79  3.000
 Q7K  H19  C2   N1   111.03  3.000
 Q7K  C3   C2   N1   113.48  3.000
 Q7K  H22  C3   H21  106.34  3.000
 Q7K  H22  C3   C2   110.48  3.000
 Q7K  H21  C3   C2   110.03  3.000
 Q7K  H22  C3   C4   107.51  3.000
 Q7K  H21  C3   C4   109.40  3.000
 Q7K  C2   C3   C4   112.84  3.000
 Q7K  C8   O2   C7   118.53  3.000
 Q7K  H24  C16  H23  107.37  3.000
 Q7K  H24  C16  C15  110.36  3.000
 Q7K  H23  C16  C15  109.38  3.000
 Q7K  H24  C16  O4   107.16  3.000
 Q7K  H23  C16  O4   110.34  3.000
 Q7K  C15  C16  O4   112.10  3.000
 Q7K  H26  C17  H25  107.42  3.000
 Q7K  H26  C17  C18  110.40  3.000
 Q7K  H25  C17  C18  109.51  3.000
 Q7K  H26  C17  O4   107.13  3.000
 Q7K  H25  C17  O4   110.28  3.000
 Q7K  C18  C17  O4   111.99  3.000
 Q7K  H28  C18  H27  107.73  3.000
 Q7K  H28  C18  C17  109.25  3.000
 Q7K  H27  C18  C17  109.72  3.000
 Q7K  H28  C18  C14  110.76  3.000
 Q7K  H27  C18  C14  109.60  3.000
 Q7K  C17  C18  C14  109.75  3.000
 Q7K  C25  C19  N4   119.30  3.000
 Q7K  N4   C19  N3   121.13  3.000
 Q7K  C25  C19  N3   119.56  3.000
 Q7K  H29  C20  N5   116.42  3.000
 Q7K  H29  C20  N4   115.43  3.000
 Q7K  N5   C20  N4   128.14  3.000
 Q7K  C21  N5   C20  112.70  3.000
 Q7K  C25  C21  N6   107.83  3.000
 Q7K  N6   C21  N5   126.30  3.000
 Q7K  C25  C21  N5   125.85  3.000
 Q7K  H30  N6   C22  125.44  3.000
 Q7K  H30  N6   C21  125.42  3.000
 Q7K  C22  N6   C21  109.13  3.000
 Q7K  H31  C22  C23  129.30  3.000
 Q7K  H31  C22  N6   120.61  3.000
 Q7K  C23  C22  N6   110.09  3.000
 Q7K  C25  C23  C24  128.52  3.000
 Q7K  C25  C23  C22  105.65  3.000
 Q7K  C24  C23  C22  125.74  3.000
 Q7K  H33  C24  H32  106.22  3.000
 Q7K  H33  C24  C23  109.55  3.000
 Q7K  H32  C24  C23  109.15  3.000
 Q7K  H33  C24  N1   107.21  3.000
 Q7K  H32  C24  N1   111.64  3.000
 Q7K  C23  C24  N1   112.83  3.000
 Q7K  C23  C25  C21  107.29  3.000
 Q7K  C21  C25  C19  115.12  3.000
 Q7K  C23  C25  C19  137.59  3.000
 Q7K  H5   C5   H4   107.63  3.000
 Q7K  H5   C5   H3   107.01  3.000
 Q7K  H4   C5   H3   108.53  3.000
 Q7K  H5   C5   N2   108.83  3.000
 Q7K  H4   C5   N2   113.03  3.000
 Q7K  H3   C5   N2   111.58  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
 Q7K  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 Q7K  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 Q7K  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 Q7K  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 Q7K  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 Q7K  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 Q7K  CONST_07  C23  C25  C19  N4    180.00   0.0  0
 Q7K  CONST_08  C21  C25  C19  N4      0.00   0.0  0
 Q7K  CONST_09  C21  N5   C20  N4      0.00   0.0  0
 Q7K  CONST_10  C22  C23  C25  C19   180.00   0.0  0
 Q7K  CONST_11  N6   C21  C25  C19   180.00   0.0  0
 Q7K  CONST_12  N5   C21  C25  C19     0.00   0.0  0
 Q7K  CONST_13  N5   C20  N4   C19     0.00   0.0  0
 Q7K  CONST_14  C25  C19  N4   C20     0.00   0.0  0
 Q7K  CONST_15  C25  C21  N5   C20     0.00   0.0  0
 Q7K  CONST_16  N6   C21  N5   C20   180.00   0.0  0
 Q7K  CONST_17  C23  C25  C21  N5    180.00   0.0  0
 Q7K  CONST_18  C22  N6   C21  N5    180.00   0.0  0
 Q7K  CONST_19  C22  C23  C25  C21     0.00   0.0  0
 Q7K  CONST_20  C23  C22  N6   C21     0.00   0.0  0
 Q7K  CONST_21  C25  C23  C22  N6      0.00   0.0  0
 Q7K  CONST_22  C23  C25  C21  N6      0.00   0.0  0
 Q7K  CONST_23  C25  C21  N6   C22     0.00   0.0  0
 Q7K  CONST_24  C7   C6   N2   C4    180.00   0.0  0
 Q7K  CONST_25  O2   C8   C13  O3      0.00   0.0  0
 Q7K  CONST_26  C9   C8   C13  O3    180.00   0.0  0
 Q7K  CONST_27  C11  C12  C13  O3    180.00   0.0  0
 Q7K  CONST_28  O1   C6   N2   C4      0.00   0.0  0
 Q7K  CONST_29  C7   C6   N2   C5      0.00   0.0  0
 Q7K  CONST_30  H11  C12  C13  C8    180.00   0.0  0
 Q7K  CONST_31  H10  C11  C10  C9    180.00   0.0  0
 Q7K  CONST_32  H9   C9   C10  C11   180.00   0.0  0
 Q7K  CONST_33  H29  C20  N4   C19   180.00   0.0  0
 Q7K  CONST_34  H30  N6   C21  N5      0.00   0.0  0
 Q7K  CONST_35  H31  C22  N6   C21   180.00   0.0  0
 Q7K  CONST_36  O1   C6   N2   C5    180.00   0.0  0
 Q7K  Var_01    N1   C2   C3   C4    161.74  30.0  1
 Q7K  Var_02    C14  C18  C17  O4    -56.61  30.0  1
 Q7K  Var_03    C14  C15  C16  O4     56.38  30.0  1
 Q7K  Var_04    C3   C4   N2   C6    -72.20  30.0  1
 Q7K  Var_05    C22  C23  C24  N1    132.90  30.0  1
 Q7K  Var_06    C9   C8   O2   C7     -1.18  30.0  1
 Q7K  Var_07    C2   C3   C4   N2    -66.26  30.0  1
 Q7K  Var_08    O2   C7   C6   N2   -158.40  30.0  1
 Q7K  Var_09    C19  N3   C10  C9    155.27  30.0  1
 Q7K  Var_10    C25  C19  N3   C10  -168.98  30.0  1
 Q7K  Var_11    C23  C24  N1   C2    172.26  30.0  1
 Q7K  Var_12    C24  N1   C2   C3   -177.97  30.0  1
 Q7K  Var_13    C18  C17  O4   C16    59.72  30.0  1
 Q7K  Var_14    H7   C7   O2   C8    -56.55  30.0  1
 Q7K  Var_15    H3   C5   N2   C4    137.65  30.0  3
 Q7K  Var_16    H16  C1   N1   C2    177.25  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
 Q7K  chir_01  C14  C18  O3  C15  positiv

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
 Q7K  plan-1  N3   0.020
 Q7K  plan-1  N4   0.020
 Q7K  plan-1  C19  0.020
 Q7K  plan-1  C20  0.020
 Q7K  plan-1  N5   0.020
 Q7K  plan-1  C21  0.020
 Q7K  plan-1  N6   0.020
 Q7K  plan-1  C22  0.020
 Q7K  plan-1  C23  0.020
 Q7K  plan-1  C24  0.020
 Q7K  plan-1  C25  0.020
 Q7K  plan-1  H29  0.020
 Q7K  plan-1  H30  0.020
 Q7K  plan-1  H31  0.020
 Q7K  plan-2  O3   0.020
 Q7K  plan-2  C8   0.020
 Q7K  plan-2  C9   0.020
 Q7K  plan-2  C10  0.020
 Q7K  plan-2  C11  0.020
 Q7K  plan-2  C12  0.020
 Q7K  plan-2  N3   0.020
 Q7K  plan-2  C13  0.020
 Q7K  plan-2  O2   0.020
 Q7K  plan-2  H9   0.020
 Q7K  plan-2  H10  0.020
 Q7K  plan-2  H11  0.020
 Q7K  plan-3  C4   0.020
 Q7K  plan-3  C6   0.020
 Q7K  plan-3  C7   0.020
 Q7K  plan-3  N2   0.020
 Q7K  plan-3  O1   0.020
 Q7K  plan-3  C5   0.020

