# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:40:25 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)ccc2O[C@H]5CCOC=C5
#
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
 Q7H  Q7H  'None                     '  ligand  65  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_Q7H
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
 Q7H  O3   O  O2    0  -0.499  36.1216  35.1283  20.1779
 Q7H  C4   C  CH2   0  -0.314  36.2627  28.1040  20.4583
 Q7H  O4   O  O2    0  -0.454  35.3374  38.7439  20.0464
 Q7H  C6   C  C     0   0.506  35.5653  30.3745  20.8283
 Q7H  N1   N  NT    0  -0.452  36.8089  28.4553  16.6919
 Q7H  C7   C  CH2   0  -0.335  34.4736  31.4365  20.6913
 Q7H  C8   C  CR6   0   0.352  35.6803  32.9377  19.3200
 Q7H  N2   N  NT    0  -0.449  35.2057  29.1014  20.5806
 Q7H  C9   C  CR16  0  -0.483  35.8139  32.0160  18.2919
 Q7H  C10  C  CR6   0   0.375  36.4989  32.3376  17.1126
 Q7H  C11  C  CR16  0  -0.328  37.0362  33.6130  16.9662
 Q7H  C12  C  CR16  0  -0.310  36.8777  34.5362  17.9929
 Q7H  N3   N  NH1   0  -0.803  36.6102  31.3078  16.1780
 Q7H  C13  C  CR6   0   0.249  36.2189  34.2238  19.1675
 Q7H  C14  C  CH1   0   0.002  34.8893  35.8734  20.2382
 Q7H  C15  C  C1    0  -0.366  34.6539  36.7051  19.0174
 Q7H  N4   N  N     0  -0.485  37.0693  32.5180  14.2297
 Q7H  C1   C  CH3   0  -0.528  38.1656  27.9856  16.4649
 Q7H  C2   C  CH2   0  -0.257  36.2327  27.9311  17.9244
 Q7H  C3   C  CH2   0  -0.480  37.0602  28.2456  19.1644
 Q7H  O1   O  O     0  -0.478  36.7027  30.7053  21.1214
 Q7H  O2   O  O2    0  -0.462  35.0411  32.7021  20.4862
 Q7H  C16  C  C1    0   0.044  34.8527  38.0240  19.0219
 Q7H  C17  C  CH2   0  -0.186  35.8616  37.9821  21.1319
 Q7H  C18  C  CH2   0  -0.522  34.9889  36.7843  21.4493
 Q7H  C19  C  CR6   0   0.462  36.7998  31.3666  14.8398
 Q7H  C20  C  CR16  0   0.043  37.2844  32.5122  12.9134
 Q7H  N5   N  N     0  -0.451  37.2760  31.4839  12.0928
 Q7H  C21  C  CR56  0   0.483  36.9770  30.3359  12.7080
 Q7H  N6   N  NR15  0  -0.664  36.8560  29.1220  12.1251
 Q7H  C22  C  CR15  0  -0.059  36.5006  28.1999  13.0765
 Q7H  C23  C  CR5   0  -0.033  36.3831  28.8047  14.2944
 Q7H  C24  C  CH2   0  -0.380  35.9413  28.1452  15.5590
 Q7H  C25  C  CR56  0  -0.123  36.7041  30.1845  14.0732
 Q7H  H1   H  HCH2  0   0.252  35.7976  27.1194  20.5096
 Q7H  H2   H  HCH2  0   0.263  36.9360  28.1797  21.3122
 Q7H  H3   H  HCH3  0   0.267  33.1534  29.2114  21.0647
 Q7H  H4   H  HCH3  0   0.245  33.4734  28.9176  19.3487
 Q7H  H5   H  HCH3  0   0.272  33.7262  27.6455  20.5400
 Q7H  H7   H  HCH2  0   0.311  33.9053  31.5007  21.6224
 Q7H  H8   H  HCH2  0   0.260  33.7588  31.1967  19.8970
 Q7H  H9   H  HCR6  0   0.267  35.3876  31.0227  18.3684
 Q7H  H10  H  HCR6  0   0.270  37.5689  33.8888  16.0717
 Q7H  H11  H  HCR6  0   0.258  37.2976  35.5285  17.8856
 Q7H  H12  H  HNH1  0   0.433  36.5906  30.3475  16.5509
 Q7H  H13  H  HCH1  0   0.244  34.0587  35.1719  20.3690
 Q7H  H14  H  H     0   0.258  34.2627  36.2522  18.1170
 Q7H  H15  H  HCH3  0   0.249  38.8230  28.3120  17.2683
 Q7H  H16  H  HCH3  0   0.207  38.2251  26.8903  16.3940
 Q7H  H17  H  HCH3  0   0.251  38.5537  28.4045  15.5375
 Q7H  H18  H  HCH2  0   0.231  35.2361  28.3716  18.0204
 Q7H  H19  H  HCH2  0   0.216  36.0813  26.8415  17.8580
 Q7H  H20  H  HCH2  0   0.248  37.9176  27.5721  19.2278
 Q7H  H21  H  HCH2  0   0.242  37.4654  29.2580  19.0970
 Q7H  H22  H  H     0   0.269  34.6125  38.6487  18.1689
 Q7H  H23  H  HCH2  0   0.227  36.8741  37.6527  20.8760
 Q7H  H24  H  HCH2  0   0.249  35.9301  38.6626  21.9792
 Q7H  H25  H  HCH2  0   0.253  33.9855  37.1138  21.7287
 Q7H  H26  H  HCH2  0   0.260  35.4008  36.2493  22.3067
 Q7H  H27  H  HCR6  0   0.246  37.5002  33.4801  12.4730
 Q7H  H28  H  HNR5  0   0.413  36.9847  28.9308  11.1447
 Q7H  H29  H  HCR5  0   0.291  36.3456  27.1666  12.8105
 Q7H  H30  H  HCH2  0   0.255  34.9335  28.4858  15.8192
 Q7H  H31  H  HCH2  0   0.234  35.8674  27.0596  15.3916
 Q7H  C5   C  CH3   0  -0.559  33.8223  28.7137  20.3641

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
 Q7H  N5   C21  aromatic  1.336  0.020  1.336
 Q7H  N5   C20  aromatic  1.316  0.020  1.316
 Q7H  N6   C21  aromatic  1.352  0.020  1.352
 Q7H  N6   C22  aromatic  1.372  0.020  1.372
 Q7H  C21  C25  single    1.400  0.020  1.400
 Q7H  C20  N4   aromatic  1.334  0.020  1.334
 Q7H  C22  C23  single    1.365  0.020  1.365
 Q7H  C25  C23  aromatic  1.434  0.020  1.434
 Q7H  C25  C19  aromatic  1.412  0.020  1.412
 Q7H  N4   C19  single    1.331  0.020  1.331
 Q7H  C23  C24  single    1.493  0.020  1.493
 Q7H  C19  N3   single    1.353  0.020  1.353
 Q7H  C24  N1   single    1.460  0.020  1.460
 Q7H  N3   C10  single    1.395  0.020  1.395
 Q7H  C1   N1   single    1.454  0.020  1.454
 Q7H  N1   C2   single    1.458  0.020  1.458
 Q7H  C11  C10  single    1.392  0.020  1.392
 Q7H  C11  C12  aromatic  1.390  0.020  1.390
 Q7H  C10  C9   aromatic  1.401  0.020  1.401
 Q7H  C12  C13  aromatic  1.383  0.020  1.383
 Q7H  C2   C3   single    1.524  0.020  1.524
 Q7H  C9   C8   aromatic  1.387  0.020  1.387
 Q7H  C13  C8   single    1.403  0.020  1.403
 Q7H  C13  O3   single    1.360  0.020  1.360
 Q7H  C8   O2   single    1.351  0.020  1.351
 Q7H  C15  C16  double    1.334  0.020  1.334
 Q7H  C15  C14  single    1.496  0.020  1.496
 Q7H  C3   C4   single    1.527  0.020  1.527
 Q7H  C16  O4   single    1.343  0.020  1.343
 Q7H  O3   C14  single    1.441  0.020  1.441
 Q7H  C5   N2   single    1.453  0.020  1.453
 Q7H  C14  C18  single    1.519  0.020  1.519
 Q7H  O2   C7   single    1.402  0.020  1.402
 Q7H  N2   C4   single    1.458  0.020  1.458
 Q7H  N2   C6   single    1.346  0.020  1.346
 Q7H  C7   C6   single    1.529  0.020  1.529
 Q7H  C6   O1   double    1.220  0.020  1.220
 Q7H  O4   C17  single    1.426  0.020  1.426
 Q7H  C18  C17  single    1.516  0.020  1.516
 Q7H  C4   H1   single    0.970  0.020  1.090
 Q7H  C4   H2   single    0.970  0.020  1.090
 Q7H  C5   H3   single    0.970  0.020  1.090
 Q7H  C5   H4   single    0.970  0.020  1.090
 Q7H  C5   H5   single    0.970  0.020  1.090
 Q7H  C7   H7   single    0.970  0.020  1.090
 Q7H  C7   H8   single    0.970  0.020  1.090
 Q7H  C9   H9   single    0.930  0.020  1.080
 Q7H  C11  H10  single    0.930  0.020  1.080
 Q7H  C12  H11  single    0.930  0.020  1.080
 Q7H  N3   H12  single    0.860  0.020  1.020
 Q7H  C14  H13  single    0.970  0.020  1.090
 Q7H  C15  H14  single    0.930  0.020  1.080
 Q7H  C1   H15  single    0.970  0.020  1.090
 Q7H  C1   H16  single    0.970  0.020  1.090
 Q7H  C1   H17  single    0.970  0.020  1.090
 Q7H  C2   H18  single    0.970  0.020  1.090
 Q7H  C2   H19  single    0.970  0.020  1.090
 Q7H  C3   H20  single    0.970  0.020  1.090
 Q7H  C3   H21  single    0.970  0.020  1.090
 Q7H  C16  H22  single    0.930  0.020  1.080
 Q7H  C17  H23  single    0.970  0.020  1.090
 Q7H  C17  H24  single    0.970  0.020  1.090
 Q7H  C18  H25  single    0.970  0.020  1.090
 Q7H  C18  H26  single    0.970  0.020  1.090
 Q7H  C20  H27  single    0.930  0.020  1.080
 Q7H  N6   H28  single    0.860  0.020  1.020
 Q7H  C22  H29  single    0.930  0.020  1.080
 Q7H  C24  H30  single    0.970  0.020  1.090
 Q7H  C24  H31  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
 Q7H  C14  O3   C13  115.86  3.000
 Q7H  H2   C4   H1   106.83  3.000
 Q7H  H2   C4   C3   109.56  3.000
 Q7H  H1   C4   C3   110.28  3.000
 Q7H  H2   C4   N2   109.55  3.000
 Q7H  H1   C4   N2   107.73  3.000
 Q7H  C3   C4   N2   112.72  3.000
 Q7H  C17  O4   C16  115.29  3.000
 Q7H  O1   C6   N2   123.34  3.000
 Q7H  O1   C6   C7   119.92  3.000
 Q7H  N2   C6   C7   116.72  3.000
 Q7H  C24  N1   C2   110.16  3.000
 Q7H  C2   N1   C1   112.63  3.000
 Q7H  C24  N1   C1   111.39  3.000
 Q7H  H8   C7   H7   106.94  3.000
 Q7H  H8   C7   O2   110.84  3.000
 Q7H  H7   C7   O2   106.39  3.000
 Q7H  H8   C7   C6   112.26  3.000
 Q7H  H7   C7   C6   109.62  3.000
 Q7H  O2   C7   C6   110.55  3.000
 Q7H  O2   C8   C13  115.82  3.000
 Q7H  O2   C8   C9   124.73  3.000
 Q7H  C13  C8   C9   119.45  3.000
 Q7H  C6   N2   C5   122.29  3.000
 Q7H  C6   N2   C4   117.95  3.000
 Q7H  C5   N2   C4   119.68  3.000
 Q7H  H9   C9   C10  117.52  3.000
 Q7H  H9   C9   C8   121.25  3.000
 Q7H  C10  C9   C8   121.22  3.000
 Q7H  N3   C10  C11  125.12  3.000
 Q7H  C11  C10  C9   119.18  3.000
 Q7H  N3   C10  C9   115.68  3.000
 Q7H  H10  C11  C12  119.99  3.000
 Q7H  H10  C11  C10  120.87  3.000
 Q7H  C12  C11  C10  119.15  3.000
 Q7H  H11  C12  C13  118.43  3.000
 Q7H  H11  C12  C11  119.43  3.000
 Q7H  C13  C12  C11  122.13  3.000
 Q7H  H12  N3   C19  113.65  3.000
 Q7H  H12  N3   C10  116.36  3.000
 Q7H  C19  N3   C10  129.92  3.000
 Q7H  C12  C13  C8   118.85  3.000
 Q7H  C8   C13  O3   120.11  3.000
 Q7H  C12  C13  O3   121.01  3.000
 Q7H  H13  C14  C18  109.80  3.000
 Q7H  H13  C14  C15  109.53  3.000
 Q7H  C18  C14  C15  109.13  3.000
 Q7H  H13  C14  O3   108.80  3.000
 Q7H  C18  C14  O3   106.70  3.000
 Q7H  C15  C14  O3   112.82  3.000
 Q7H  H14  C15  C16  118.10  3.000
 Q7H  H14  C15  C14  120.24  3.000
 Q7H  C16  C15  C14  121.57  3.000
 Q7H  C20  N4   C19  118.78  3.000
 Q7H  H17  C1   H16  108.00  3.000
 Q7H  H17  C1   H15  107.34  3.000
 Q7H  H16  C1   H15  108.29  3.000
 Q7H  H17  C1   N1   109.95  3.000
 Q7H  H16  C1   N1   112.49  3.000
 Q7H  H15  C1   N1   110.59  3.000
 Q7H  H19  C2   H18  106.16  3.000
 Q7H  H19  C2   C3   109.13  3.000
 Q7H  H18  C2   C3   109.90  3.000
 Q7H  H19  C2   N1   111.03  3.000
 Q7H  H18  C2   N1   106.82  3.000
 Q7H  C3   C2   N1   113.52  3.000
 Q7H  H21  C3   H20  106.49  3.000
 Q7H  H21  C3   C2   110.03  3.000
 Q7H  H20  C3   C2   110.26  3.000
 Q7H  H21  C3   C4   109.40  3.000
 Q7H  H20  C3   C4   107.68  3.000
 Q7H  C2   C3   C4   112.77  3.000
 Q7H  C8   O2   C7   118.38  3.000
 Q7H  H22  C16  C15  122.28  3.000
 Q7H  H22  C16  O4   111.80  3.000
 Q7H  C15  C16  O4   125.91  3.000
 Q7H  H24  C17  H23  108.16  3.000
 Q7H  H24  C17  C18  111.54  3.000
 Q7H  H23  C17  C18  110.10  3.000
 Q7H  H24  C17  O4   106.36  3.000
 Q7H  H23  C17  O4   108.83  3.000
 Q7H  C18  C17  O4   111.72  3.000
 Q7H  H26  C18  H25  107.07  3.000
 Q7H  H26  C18  C17  109.56  3.000
 Q7H  H25  C18  C17  110.13  3.000
 Q7H  H26  C18  C14  110.93  3.000
 Q7H  H25  C18  C14  108.94  3.000
 Q7H  C17  C18  C14  110.16  3.000
 Q7H  C25  C19  N4   119.28  3.000
 Q7H  N4   C19  N3   121.30  3.000
 Q7H  C25  C19  N3   119.41  3.000
 Q7H  H27  C20  N5   116.44  3.000
 Q7H  H27  C20  N4   115.39  3.000
 Q7H  N5   C20  N4   128.17  3.000
 Q7H  C21  N5   C20  112.69  3.000
 Q7H  C25  C21  N6   107.81  3.000
 Q7H  C25  C21  N5   125.82  3.000
 Q7H  N6   C21  N5   126.36  3.000
 Q7H  H28  N6   C22  125.49  3.000
 Q7H  H28  N6   C21  125.36  3.000
 Q7H  C22  N6   C21  109.13  3.000
 Q7H  H29  C22  C23  129.23  3.000
 Q7H  H29  C22  N6   120.69  3.000
 Q7H  C23  C22  N6   110.08  3.000
 Q7H  C25  C23  C24  128.46  3.000
 Q7H  C24  C23  C22  125.84  3.000
 Q7H  C25  C23  C22  105.63  3.000
 Q7H  H31  C24  H30  106.32  3.000
 Q7H  H31  C24  C23  109.06  3.000
 Q7H  H30  C24  C23  109.64  3.000
 Q7H  H31  C24  N1   111.55  3.000
 Q7H  H30  C24  N1   107.24  3.000
 Q7H  C23  C24  N1   112.80  3.000
 Q7H  C23  C25  C21  107.34  3.000
 Q7H  C23  C25  C19  137.47  3.000
 Q7H  C21  C25  C19  115.19  3.000
 Q7H  H5   C5   H4   107.79  3.000
 Q7H  H5   C5   H3   106.90  3.000
 Q7H  H4   C5   H3   108.45  3.000
 Q7H  H5   C5   N2   108.80  3.000
 Q7H  H4   C5   N2   113.12  3.000
 Q7H  H3   C5   N2   111.53  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
 Q7H  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 Q7H  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 Q7H  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 Q7H  CONST_04  C12  C13  C8   C9      0.00   0.0  0
 Q7H  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 Q7H  CONST_06  C13  C8   C9   C10     0.00   0.0  0
 Q7H  CONST_07  C21  N5   C20  N4      0.00   0.0  0
 Q7H  CONST_08  C21  C25  C19  N4      0.00   0.0  0
 Q7H  CONST_09  C23  C25  C19  N4    180.00   0.0  0
 Q7H  CONST_10  N5   C21  C25  C19     0.00   0.0  0
 Q7H  CONST_11  N6   C21  C25  C19   180.00   0.0  0
 Q7H  CONST_12  C22  C23  C25  C19   180.00   0.0  0
 Q7H  CONST_13  N5   C20  N4   C19     0.00   0.0  0
 Q7H  CONST_14  N6   C21  N5   C20   180.00   0.0  0
 Q7H  CONST_15  C25  C21  N5   C20     0.00   0.0  0
 Q7H  CONST_16  C25  C19  N4   C20     0.00   0.0  0
 Q7H  CONST_17  C22  N6   C21  N5    180.00   0.0  0
 Q7H  CONST_18  C23  C25  C21  N5    180.00   0.0  0
 Q7H  CONST_19  C23  C22  N6   C21     0.00   0.0  0
 Q7H  CONST_20  C22  C23  C25  C21     0.00   0.0  0
 Q7H  CONST_21  C23  C25  C21  N6      0.00   0.0  0
 Q7H  CONST_22  C25  C23  C22  N6      0.00   0.0  0
 Q7H  CONST_23  C25  C21  N6   C22     0.00   0.0  0
 Q7H  CONST_24  C7   C6   N2   C4    180.00   0.0  0
 Q7H  CONST_25  C11  C12  C13  O3    180.00   0.0  0
 Q7H  CONST_26  C9   C8   C13  O3    180.00   0.0  0
 Q7H  CONST_27  O2   C8   C13  O3      0.00   0.0  0
 Q7H  CONST_28  O1   C6   N2   C4      0.00   0.0  0
 Q7H  CONST_29  C7   C6   N2   C5      0.00   0.0  0
 Q7H  CONST_30  H11  C12  C13  C8    180.00   0.0  0
 Q7H  CONST_31  H10  C11  C10  C9    180.00   0.0  0
 Q7H  CONST_32  H9   C9   C10  C11   180.00   0.0  0
 Q7H  CONST_33  H27  C20  N4   C19   180.00   0.0  0
 Q7H  CONST_34  H28  N6   C21  N5      0.00   0.0  0
 Q7H  CONST_35  H29  C22  N6   C21   180.00   0.0  0
 Q7H  CONST_36  O1   C6   N2   C5    180.00   0.0  0
 Q7H  Var_01    N1   C2   C3   C4    161.52  30.0  1
 Q7H  Var_02    C14  C15  C16  O4      3.75  30.0  1
 Q7H  Var_03    C14  C18  C17  O4     59.83  30.0  1
 Q7H  Var_04    C3   C4   N2   C6    -71.96  30.0  1
 Q7H  Var_05    C22  C23  C24  N1    132.86  30.0  1
 Q7H  Var_06    C9   C8   O2   C7      0.43  30.0  1
 Q7H  Var_07    C2   C3   C4   N2    -66.90  30.0  1
 Q7H  Var_08    O2   C7   C6   N2   -158.32  30.0  1
 Q7H  Var_09    C19  N3   C10  C9    156.30  30.0  1
 Q7H  Var_10    C25  C19  N3   C10  -171.65  30.0  1
 Q7H  Var_11    C23  C24  N1   C2    172.58  30.0  1
 Q7H  Var_12    C24  N1   C2   C3   -178.44  30.0  1
 Q7H  Var_13    C18  C17  O4   C16   -41.43  30.0  1
 Q7H  Var_14    H7   C7   O2   C8   -172.87  30.0  1
 Q7H  Var_15    H3   C5   N2   C4    141.20  30.0  3
 Q7H  Var_16    H15  C1   N1   C2    -61.46  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
 Q7H  chir_01  C14  C15  O3  C18  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
 Q7H  plan-1  N3   0.020
 Q7H  plan-1  N4   0.020
 Q7H  plan-1  C19  0.020
 Q7H  plan-1  C20  0.020
 Q7H  plan-1  N5   0.020
 Q7H  plan-1  C21  0.020
 Q7H  plan-1  N6   0.020
 Q7H  plan-1  C22  0.020
 Q7H  plan-1  C23  0.020
 Q7H  plan-1  C24  0.020
 Q7H  plan-1  C25  0.020
 Q7H  plan-1  H27  0.020
 Q7H  plan-1  H28  0.020
 Q7H  plan-1  H29  0.020
 Q7H  plan-2  O3   0.020
 Q7H  plan-2  C8   0.020
 Q7H  plan-2  C9   0.020
 Q7H  plan-2  C10  0.020
 Q7H  plan-2  C11  0.020
 Q7H  plan-2  C12  0.020
 Q7H  plan-2  N3   0.020
 Q7H  plan-2  C13  0.020
 Q7H  plan-2  O2   0.020
 Q7H  plan-2  H9   0.020
 Q7H  plan-2  H10  0.020
 Q7H  plan-2  H11  0.020
 Q7H  plan-3  C4   0.020
 Q7H  plan-3  C6   0.020
 Q7H  plan-3  C7   0.020
 Q7H  plan-3  N2   0.020
 Q7H  plan-3  O1   0.020
 Q7H  plan-3  C5   0.020

