# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 02:23:22 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
#
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
 FQB  FQB  8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  68  35  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQB
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
 FQB  C1   C  CH3   0  -0.528   12.1135   1.0034  -0.5528
 FQB  C2   C  CH2   0  -0.252    9.8600   0.3408  -1.0929
 FQB  C3   C  CH2   0  -0.528    9.4460  -0.2517   0.2545
 FQB  C4   C  CR6   0   0.113    7.9641  -0.1308   0.4741
 FQB  C5   C  CR16  0  -0.289    7.0811  -1.0612  -0.0720
 FQB  C6   C  CR16  0  -0.309    5.7115  -0.9442   0.1090
 FQB  C7   C  CR6   0   0.184    5.1707   0.1091   0.8470
 FQB  C8   C  CR16  0  -0.327    6.0528   1.0418   1.3832
 FQB  C9   C  CR16  0  -0.296    7.4252   0.9261   1.2000
 FQB  C10  C  CH1   0  -0.347    3.6860   0.2415   1.0641
 FQB  C11  C  CH2   0  -0.412    2.9240   0.4990  -0.2362
 FQB  C14  C  CH2   0  -0.544   -1.2893  -0.7590  -0.4832
 FQB  C15  C  CR5   0  -0.147   -2.7628  -0.8141  -0.2509
 FQB  C18  C  CR6   0   0.439   -6.0640   0.4067   0.2428
 FQB  C19  C  CR16  0  -0.063   -7.0397   2.2563   1.1618
 FQB  C20  C  CR16  0  -0.355   -8.2946   1.8935   0.7317
 FQB  C21  C  CR66  0  -0.017   -8.4147   0.7271  -0.0206
 FQB  C22  C  CR66  0   0.157   -7.2838  -0.0433  -0.3124
 FQB  C24  C  CR6   0   0.580   -9.7171   0.3027  -0.5440
 FQB  C25  C  CH2   0  -0.281    1.5774  -0.8052   1.9389
 FQB  C26  C  CH2   0  -0.415    3.0771  -0.9771   1.7593
 FQB  O    O  O     0  -0.434  -10.7685   0.8742  -0.3402
 FQB  N4   N  N     0  -0.400   -5.9542   1.5139   0.9310
 FQB  N6   N  NR16  0  -0.658   -9.6338  -0.8342  -1.3110
 FQB  C23  C  CR16  0   0.151   -8.4720  -1.4834  -1.5773
 FQB  N5   N  N     0  -0.429   -7.3230  -1.1473  -1.1213
 FQB  N2   N  NR5   0  -0.369   -4.8744  -0.3118   0.0514
 FQB  C16  C  CR15  0   0.031   -3.6572   0.2234  -0.2237
 FQB  N3   N  N     0  -0.268   -4.8190  -1.6355   0.2271
 FQB  C17  C  CR15  0  -0.067   -3.5548  -1.9464   0.0495
 FQB  N1   N  NT    0  -0.422    0.9114  -0.5862   0.6668
 FQB  C12  C  CH2   0  -0.288    1.4287   0.6067   0.0189
 FQB  N    N  NT    0  -0.408   11.2711   0.1689  -1.3824
 FQB  C    C  CH3   0  -0.518   11.5492   0.4001  -2.7834
 FQB  H1   H  HCH3  0   0.235   11.9715   0.7794   0.5043
 FQB  H2   H  HCH3  0   0.234   13.1630   0.8157  -0.7833
 FQB  H3   H  HCH3  0   0.190   11.9269   2.0802  -0.6951
 FQB  H4   H  HCH2  0   0.233    9.2932  -0.1695  -1.8769
 FQB  H5   H  HCH2  0   0.193    9.5580   1.4026  -1.1349
 FQB  H6   H  HCH2  0   0.239    9.7454  -1.3028   0.2781
 FQB  H7   H  HCH2  0   0.245    9.9716   0.2470   1.0718
 FQB  H8   H  HCR6  0   0.242    7.4718  -1.8975  -0.6412
 FQB  H9   H  HCR6  0   0.242    5.0609  -1.6923  -0.3294
 FQB  H10  H  HCR6  0   0.243    5.6618   1.8739   1.9581
 FQB  H11  H  HCR6  0   0.242    8.0838   1.6668   1.6395
 FQB  H12  H  HCH1  0   0.233    3.5241   1.1070   1.7184
 FQB  H13  H  HCH2  0   0.235    3.2767   1.4203  -0.7055
 FQB  H14  H  HCH2  0   0.219    3.1098  -0.3141  -0.9444
 FQB  H15  H  HCH2  0   0.242   -0.9500  -1.6934  -0.9360
 FQB  H16  H  HCH2  0   0.249   -1.0660   0.0366  -1.1966
 FQB  H17  H  HCR6  0   0.282   -6.8870   3.1669   1.7265
 FQB  H18  H  HCR6  0   0.286   -9.1579   2.5018   0.9617
 FQB  H19  H  HCH2  0   0.235    1.1608  -1.7030   2.4024
 FQB  H20  H  HCH2  0   0.185    1.3923   0.0273   2.6423
 FQB  H21  H  HCH2  0   0.219    3.2676  -1.8787   1.1694
 FQB  H22  H  HCH2  0   0.235    3.5430  -1.1306   2.7357
 FQB  H23  H  HNR6  0   0.440  -10.4885  -1.1929  -1.7184
 FQB  H24  H  HCR6  0   0.307   -8.5663  -2.3427  -2.2288
 FQB  H25  H  HCR5  0   0.292   -3.5271   1.2795  -0.3956
 FQB  H26  H  HCR5  0   0.262   -3.2307  -2.9733   0.1396
 FQB  H27  H  HCH2  0   0.194   -0.8628   0.4026   1.2872
 FQB  H28  H  HCH2  0   0.232   -0.8149  -1.3390   1.5194
 FQB  H30  H  HCH2  0   0.186    1.2249   1.5074   0.6275
 FQB  H31  H  HCH2  0   0.240    0.9166   0.7558  -0.9334
 FQB  H33  H  HCH3  0   0.189   11.3334   1.4303  -3.1093
 FQB  H34  H  HCH3  0   0.231   12.6020   0.2037  -2.9916
 FQB  H35  H  HCH3  0   0.232   10.9562  -0.2756  -3.4014
 FQB  C13  C  CH2   0  -0.248   -0.5290  -0.5430   0.8266

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
 FQB  O    C24  double    1.214  0.020  1.214
 FQB  C20  C19  aromatic  1.375  0.020  1.375
 FQB  C20  C21  aromatic  1.393  0.020  1.393
 FQB  C24  C21  single    1.466  0.020  1.466
 FQB  C24  N6   single    1.374  0.020  1.374
 FQB  C19  N4   aromatic  1.335  0.020  1.335
 FQB  C21  C22  aromatic  1.399  0.020  1.399
 FQB  N6   C23  single    1.357  0.020  1.357
 FQB  N4   C18  aromatic  1.308  0.020  1.308
 FQB  C22  C18  aromatic  1.414  0.020  1.414
 FQB  C22  N5   single    1.369  0.020  1.369
 FQB  C23  N5   double    1.281  0.020  1.281
 FQB  C18  N2   single    1.403  0.020  1.403
 FQB  N2   N3   aromatic  1.337  0.020  1.337
 FQB  N2   C16  aromatic  1.358  0.020  1.358
 FQB  N3   C17  aromatic  1.314  0.020  1.314
 FQB  C16  C15  aromatic  1.370  0.020  1.370
 FQB  C17  C15  aromatic  1.414  0.020  1.414
 FQB  C15  C14  single    1.493  0.020  1.493
 FQB  C14  C13  single    1.530  0.020  1.530
 FQB  C13  N1   single    1.450  0.020  1.450
 FQB  C12  N1   single    1.453  0.020  1.453
 FQB  C12  C11  single    1.521  0.020  1.521
 FQB  N1   C25  single    1.452  0.020  1.452
 FQB  C25  C26  single    1.520  0.020  1.520
 FQB  C11  C10  single    1.529  0.020  1.529
 FQB  C26  C10  single    1.529  0.020  1.529
 FQB  C10  C7   single    1.506  0.020  1.506
 FQB  C7   C8   aromatic  1.391  0.020  1.391
 FQB  C7   C6   aromatic  1.395  0.020  1.395
 FQB  C8   C9   aromatic  1.389  0.020  1.389
 FQB  C6   C5   aromatic  1.386  0.020  1.386
 FQB  C9   C4   aromatic  1.391  0.020  1.391
 FQB  C5   C4   aromatic  1.394  0.020  1.394
 FQB  C4   C3   single    1.503  0.020  1.503
 FQB  C3   C2   single    1.529  0.020  1.529
 FQB  C    N    single    1.447  0.020  1.447
 FQB  C2   N    single    1.451  0.020  1.451
 FQB  N    C1   single    1.447  0.020  1.447
 FQB  C1   H1   single    0.970  0.020  1.090
 FQB  C1   H2   single    0.970  0.020  1.090
 FQB  C1   H3   single    0.970  0.020  1.090
 FQB  C2   H4   single    0.970  0.020  1.090
 FQB  C2   H5   single    0.970  0.020  1.090
 FQB  C3   H6   single    0.970  0.020  1.090
 FQB  C3   H7   single    0.970  0.020  1.090
 FQB  C5   H8   single    0.930  0.020  1.080
 FQB  C6   H9   single    0.930  0.020  1.080
 FQB  C8   H10  single    0.930  0.020  1.080
 FQB  C9   H11  single    0.930  0.020  1.080
 FQB  C10  H12  single    0.970  0.020  1.090
 FQB  C11  H13  single    0.970  0.020  1.090
 FQB  C11  H14  single    0.970  0.020  1.090
 FQB  C14  H15  single    0.970  0.020  1.090
 FQB  C14  H16  single    0.970  0.020  1.090
 FQB  C19  H17  single    0.930  0.020  1.080
 FQB  C20  H18  single    0.930  0.020  1.080
 FQB  C25  H19  single    0.970  0.020  1.090
 FQB  C25  H20  single    0.970  0.020  1.090
 FQB  C26  H21  single    0.970  0.020  1.090
 FQB  C26  H22  single    0.970  0.020  1.090
 FQB  N6   H23  single    0.860  0.020  1.020
 FQB  C23  H24  single    0.930  0.020  1.080
 FQB  C16  H25  single    0.930  0.020  1.080
 FQB  C17  H26  single    0.930  0.020  1.080
 FQB  C13  H27  single    0.970  0.020  1.090
 FQB  C13  H28  single    0.970  0.020  1.090
 FQB  C12  H30  single    0.970  0.020  1.090
 FQB  C12  H31  single    0.970  0.020  1.090
 FQB  C    H33  single    0.970  0.020  1.090
 FQB  C    H34  single    0.970  0.020  1.090
 FQB  C    H35  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
 FQB  H3   C1   H2   107.68  3.000
 FQB  H3   C1   H1   107.69  3.000
 FQB  H2   C1   H1   107.15  3.000
 FQB  H3   C1   N    113.01  3.000
 FQB  H2   C1   N    109.86  3.000
 FQB  H1   C1   N    111.21  3.000
 FQB  H5   C2   H4   106.23  3.000
 FQB  H5   C2   N    111.85  3.000
 FQB  H4   C2   N    107.80  3.000
 FQB  H5   C2   C3   109.39  3.000
 FQB  H4   C2   C3   108.09  3.000
 FQB  N    C2   C3   113.16  3.000
 FQB  H7   C3   H6   106.92  3.000
 FQB  H7   C3   C4   109.17  3.000
 FQB  H6   C3   C4   110.14  3.000
 FQB  H7   C3   C2   110.62  3.000
 FQB  H6   C3   C2   108.51  3.000
 FQB  C4   C3   C2   111.38  3.000
 FQB  C9   C4   C5   117.78  3.000
 FQB  C5   C4   C3   120.90  3.000
 FQB  C9   C4   C3   121.30  3.000
 FQB  H8   C5   C6   119.31  3.000
 FQB  H8   C5   C4   119.48  3.000
 FQB  C6   C5   C4   121.21  3.000
 FQB  H9   C6   C7   120.15  3.000
 FQB  H9   C6   C5   118.81  3.000
 FQB  C7   C6   C5   121.04  3.000
 FQB  C10  C7   C8   120.70  3.000
 FQB  C8   C7   C6   117.66  3.000
 FQB  C10  C7   C6   121.64  3.000
 FQB  H10  C8   C9   119.35  3.000
 FQB  H10  C8   C7   119.35  3.000
 FQB  C9   C8   C7   121.31  3.000
 FQB  H11  C9   C8   119.31  3.000
 FQB  H11  C9   C4   119.69  3.000
 FQB  C8   C9   C4   120.99  3.000
 FQB  H12  C10  C26  107.38  3.000
 FQB  H12  C10  C11  107.50  3.000
 FQB  C26  C10  C11  108.81  3.000
 FQB  H12  C10  C7   107.51  3.000
 FQB  C26  C10  C7   112.83  3.000
 FQB  C11  C10  C7   112.55  3.000
 FQB  H14  C11  H13  107.08  3.000
 FQB  H14  C11  C12  109.16  3.000
 FQB  H13  C11  C12  109.26  3.000
 FQB  H14  C11  C10  109.92  3.000
 FQB  H13  C11  C10  110.27  3.000
 FQB  C12  C11  C10  111.06  3.000
 FQB  H16  C14  H15  106.80  3.000
 FQB  H16  C14  C13  110.79  3.000
 FQB  H15  C14  C13  108.74  3.000
 FQB  H16  C14  C15  109.30  3.000
 FQB  H15  C14  C15  109.85  3.000
 FQB  C13  C14  C15  111.26  3.000
 FQB  C17  C15  C16  103.68  3.000
 FQB  C17  C15  C14  127.99  3.000
 FQB  C16  C15  C14  128.28  3.000
 FQB  N2   C18  N4   115.72  3.000
 FQB  N2   C18  C22  121.00  3.000
 FQB  N4   C18  C22  123.26  3.000
 FQB  H17  C19  N4   116.31  3.000
 FQB  H17  C19  C20  120.92  3.000
 FQB  N4   C19  C20  122.76  3.000
 FQB  H18  C20  C21  121.15  3.000
 FQB  H18  C20  C19  120.91  3.000
 FQB  C21  C20  C19  117.93  3.000
 FQB  C24  C21  C22  118.95  3.000
 FQB  C22  C21  C20  120.27  3.000
 FQB  C24  C21  C20  120.77  3.000
 FQB  N5   C22  C21  122.96  3.000
 FQB  N5   C22  C18  120.89  3.000
 FQB  C21  C22  C18  116.11  3.000
 FQB  N6   C24  O    122.40  3.000
 FQB  N6   C24  C21  112.63  3.000
 FQB  O    C24  C21  124.97  3.000
 FQB  H20  C25  H19  106.56  3.000
 FQB  H20  C25  N1   111.53  3.000
 FQB  H19  C25  N1   108.69  3.000
 FQB  H20  C25  C26  108.99  3.000
 FQB  H19  C25  C26  109.46  3.000
 FQB  N1   C25  C26  111.46  3.000
 FQB  H22  C26  H21  106.96  3.000
 FQB  H22  C26  C25  109.33  3.000
 FQB  H21  C26  C25  109.19  3.000
 FQB  H22  C26  C10  110.39  3.000
 FQB  H21  C26  C10  110.00  3.000
 FQB  C25  C26  C10  110.88  3.000
 FQB  C19  N4   C18  119.55  3.000
 FQB  H23  N6   C23  118.31  3.000
 FQB  H23  N6   C24  117.81  3.000
 FQB  C23  N6   C24  123.86  3.000
 FQB  H24  C23  N5   120.04  3.000
 FQB  H24  C23  N6   115.04  3.000
 FQB  N5   C23  N6   124.92  3.000
 FQB  C23  N5   C22  116.58  3.000
 FQB  N3   N2   C16  112.32  3.000
 FQB  C16  N2   C18  125.87  3.000
 FQB  N3   N2   C18  121.63  3.000
 FQB  H25  C16  N2   121.78  3.000
 FQB  H25  C16  C15  131.30  3.000
 FQB  N2   C16  C15  106.91  3.000
 FQB  C17  N3   N2   104.86  3.000
 FQB  H26  C17  N3   120.14  3.000
 FQB  H26  C17  C15  127.63  3.000
 FQB  N3   C17  C15  112.22  3.000
 FQB  C12  N1   C13  112.24  3.000
 FQB  C12  N1   C25  110.56  3.000
 FQB  C13  N1   C25  111.31  3.000
 FQB  H31  C12  H30  106.40  3.000
 FQB  H31  C12  N1   109.53  3.000
 FQB  H30  C12  N1   110.96  3.000
 FQB  H31  C12  C11  108.95  3.000
 FQB  H30  C12  C11  109.34  3.000
 FQB  N1   C12  C11  111.52  3.000
 FQB  C    N    C2   111.18  3.000
 FQB  C2   N    C1   112.55  3.000
 FQB  C    N    C1   110.55  3.000
 FQB  H35  C    H34  107.76  3.000
 FQB  H35  C    H33  107.77  3.000
 FQB  H34  C    H33  107.51  3.000
 FQB  H35  C    N    110.19  3.000
 FQB  H34  C    N    109.97  3.000
 FQB  H33  C    N    113.46  3.000
 FQB  H28  C13  H27  106.27  3.000
 FQB  H28  C13  N1   107.94  3.000
 FQB  H27  C13  N1   111.84  3.000
 FQB  H28  C13  C14  108.05  3.000
 FQB  H27  C13  C14  109.15  3.000
 FQB  N1   C13  C14  113.28  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
 FQB  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 FQB  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 FQB  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 FQB  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 FQB  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 FQB  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 FQB  CONST_07  C18  N2   C16  C15   180.00   0.0  0
 FQB  CONST_08  N3   N2   C16  C15     0.00   0.0  0
 FQB  CONST_09  N2   N3   C17  C15     0.00   0.0  0
 FQB  CONST_10  C20  C19  N4   C18     0.00   0.0  0
 FQB  CONST_11  C20  C21  C22  C18     0.00   0.0  0
 FQB  CONST_12  C17  N3   N2   C18   180.00   0.0  0
 FQB  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 FQB  CONST_14  C22  C18  N4   C19     0.00   0.0  0
 FQB  CONST_15  N2   C18  N4   C19   180.00   0.0  0
 FQB  CONST_16  N4   C19  C20  C21     0.00   0.0  0
 FQB  CONST_17  N4   C18  C22  C21     0.00   0.0  0
 FQB  CONST_18  N2   C18  C22  C21   180.00   0.0  0
 FQB  CONST_23  C17  C15  C16  N2      0.00   0.0  0
 FQB  CONST_24  C17  N3   N2   C16     0.00   0.0  0
 FQB  CONST_25  N3   C17  C15  C16     0.00   0.0  0
 FQB  CONST_26  C10  C7   C6   C5    180.00   0.0  0
 FQB  CONST_27  C10  C7   C8   C9    180.00   0.0  0
 FQB  CONST_28  N2   C18  C22  N5      0.00   0.0  0
 FQB  CONST_29  C23  N6   C24  C21     0.00   0.0  0
 FQB  CONST_30  N6   C23  N5   C22     0.00   0.0  0
 FQB  CONST_31  N5   C23  N6   C24     0.00   0.0  0
 FQB  CONST_32  C8   C9   C4   C3    180.00   0.0  0
 FQB  CONST_33  C6   C5   C4   C3    180.00   0.0  0
 FQB  CONST_34  N2   C16  C15  C14   180.00   0.0  0
 FQB  CONST_35  N3   C17  C15  C14   180.00   0.0  0
 FQB  CONST_36  C23  N6   C24  O     180.00   0.0  0
 FQB  CONST_37  H10  C8   C9   C4    180.00   0.0  0
 FQB  CONST_38  H9   C6   C5   C4    180.00   0.0  0
 FQB  CONST_39  H11  C9   C4   C5    180.00   0.0  0
 FQB  CONST_40  H8   C5   C6   C7    180.00   0.0  0
 FQB  CONST_41  H17  C19  N4   C18   180.00   0.0  0
 FQB  CONST_42  H25  C16  N2   C18     0.00   0.0  0
 FQB  CONST_43  H18  C20  C21  C22   180.00   0.0  0
 FQB  CONST_44  H26  C17  N3   N2    180.00   0.0  0
 FQB  CONST_45  H23  N6   C24  C21   180.00   0.0  0
 FQB  CONST_46  H24  C23  N5   C22   180.00   0.0  0
 FQB  Var_01    N1   C12  C11  C10   -57.07  30.0  1
 FQB  Var_02    N1   C25  C26  C10    57.59  30.0  1
 FQB  Var_03    C25  N1   C12  C11    59.40  30.0  1
 FQB  Var_04    C12  N1   C25  C26   -59.70  30.0  1
 FQB  Var_05    C9   C4   C3   C2    -95.84  30.0  2
 FQB  Var_06    N1   C13  C14  C15   175.49  30.0  3
 FQB  Var_07    C13  C14  C15  C16    88.11  30.0  2
 FQB  Var_08    N    C2   C3   C4   -176.33  30.0  3
 FQB  Var_09    C3   C2   N    C1    -71.11  30.0  2
 FQB  Var_10    H33  C    N    C1    -62.59  30.0  3
 FQB  Var_11    H1   C1   N    C2     59.68  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
 FQB  chir_01  C10  C11  C26  C7  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
 FQB  plan-1  C14  0.020
 FQB  plan-1  C15  0.020
 FQB  plan-1  C18  0.020
 FQB  plan-1  N2   0.020
 FQB  plan-1  C16  0.020
 FQB  plan-1  N3   0.020
 FQB  plan-1  C17  0.020
 FQB  plan-1  H25  0.020
 FQB  plan-1  H26  0.020
 FQB  plan-2  C3   0.020
 FQB  plan-2  C4   0.020
 FQB  plan-2  C5   0.020
 FQB  plan-2  C6   0.020
 FQB  plan-2  C7   0.020
 FQB  plan-2  C8   0.020
 FQB  plan-2  C9   0.020
 FQB  plan-2  C10  0.020
 FQB  plan-2  H8   0.020
 FQB  plan-2  H9   0.020
 FQB  plan-2  H10  0.020
 FQB  plan-2  H11  0.020
 FQB  plan-3  C18  0.020
 FQB  plan-3  C19  0.020
 FQB  plan-3  C20  0.020
 FQB  plan-3  C21  0.020
 FQB  plan-3  C22  0.020
 FQB  plan-3  C24  0.020
 FQB  plan-3  O    0.020
 FQB  plan-3  N4   0.020
 FQB  plan-3  N6   0.020
 FQB  plan-3  C23  0.020
 FQB  plan-3  N5   0.020
 FQB  plan-3  N2   0.020
 FQB  plan-3  H17  0.020
 FQB  plan-3  H18  0.020
 FQB  plan-3  H23  0.020
 FQB  plan-3  H24  0.020

