# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:53:31 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2
#
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
 6CY  6CY  5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile  ligand  61  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6CY
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
 6CY  C2   C  CH2   0  -0.310  -4.6762   2.0927  -0.8982
 6CY  C41  C  CR6   0  -0.013   3.4633   0.6819  -0.2620
 6CY  C42  C  CR16  0  -0.065   2.4098   1.5684  -0.0494
 6CY  C45  C  CR6   0   0.569   3.7738   3.3501   0.3149
 6CY  C46  C  CR6   0  -0.143   4.9182   2.5555   0.1110
 6CY  C47  C  CR16  0  -0.165   4.7482   1.2122  -0.1794
 6CY  C49  C  CSP   0   0.061   6.2124   3.1325   0.2164
 6CY  C52  C  CH3   0  -0.421   2.8261   5.4558   0.8037
 6CY  C56  C  C     0   0.522  -7.0127   1.3619  -1.3642
 6CY  C58  C  CH3   0  -0.809  -7.3696   2.7957  -1.6784
 6CY  C12  C  CH2   0  -0.296  -5.2862  -0.2441  -0.7253
 6CY  C15  C  C     0   0.529  -2.2744   0.3936   0.8247
 6CY  C17  C  CR6   0  -0.056  -1.8535  -0.9757   1.2601
 6CY  C18  C  CR16  0  -0.332  -0.8478  -1.6024   0.5363
 6CY  C20  C  CR6   0   0.045  -0.3170  -2.8163   0.9596
 6CY  C21  C  CR16  0  -0.279  -0.8172  -3.4143   2.1150
 6CY  C23  C  CR16  0  -0.232  -1.8078  -2.7824   2.8496
 6CY  C25  C  CR16  0  -0.262  -2.3260  -1.5649   2.4284
 6CY  C27  C  CR6   0   0.263   0.7566  -3.4701   0.1858
 6CY  C29  C  CR16  0   0.032   1.5709  -5.3445  -0.8139
 6CY  N1   N  NT    0  -0.450  -5.7291   1.1036  -1.0209
 6CY  C5   C  CH2   0  -0.315  -4.0517   2.0180   0.4882
 6CY  N8   N  NT    0  -0.460  -3.5948   0.6705   0.7804
 6CY  C9   C  CH2   0  -0.323  -4.6523  -0.3204   0.6581
 6CY  O16  O  O     0  -0.475  -1.4079   1.2205   0.5705
 6CY  N28  N  N     0  -0.416   0.6355  -4.7541  -0.0471
 6CY  N31  N  N     0  -0.421   2.5870  -4.7706  -1.3915
 6CY  C32  C  CR66  0   0.247   2.7624  -3.4532  -1.1409
 6CY  C33  C  CR66  0   0.057   1.8768  -2.7389  -0.3033
 6CY  C34  C  CR16  0  -0.408   2.1517  -1.3924   0.0079
 6CY  C36  C  CR6   0   0.105   3.2166  -0.7375  -0.5614
 6CY  C37  C  CR16  0  -0.293   4.0651  -1.4507  -1.4448
 6CY  C39  C  CR16  0  -0.290   3.8580  -2.7732  -1.7158
 6CY  N44  N  N     0  -0.448   2.5597   2.8551   0.2322
 6CY  N50  N  NS    0  -0.242   7.2637   3.5963   0.3007
 6CY  O51  O  O2    0  -0.452   3.9674   4.6253   0.5905
 6CY  O57  O  O     0  -0.504  -7.8561   0.4764  -1.4273
 6CY  H1   H  HCH2  0   0.254  -3.9110   1.9096  -1.6596
 6CY  H2   H  HCH2  0   0.283  -5.0597   3.0961  -1.0575
 6CY  H3   H  HCR6  0   0.275   1.3826   1.2257  -0.1218
 6CY  H4   H  HCR6  0   0.296   5.6211   0.5882  -0.3208
 6CY  H5   H  HCH3  0   0.242   2.2553   5.1285   1.6721
 6CY  H6   H  HCH3  0   0.257   3.2202   6.4518   0.9808
 6CY  H7   H  HCH3  0   0.242   2.1758   5.4690  -0.0701
 6CY  H8   H  HCH3  0   0.267  -7.2128   3.4525  -0.8221
 6CY  H9   H  HCH3  0   0.267  -6.7746   3.1875  -2.5040
 6CY  H10  H  HCH3  0   0.270  -8.4186   2.8450  -1.9579
 6CY  H11  H  HCH2  0   0.275  -6.1290  -0.9272  -0.7782
 6CY  H12  H  HCH2  0   0.248  -4.5507  -0.5568  -1.4742
 6CY  H13  H  HCR6  0   0.288  -0.4937  -1.1442  -0.3784
 6CY  H14  H  HCR6  0   0.267  -0.4131  -4.3613   2.4479
 6CY  H15  H  HCR6  0   0.271  -2.1741  -3.2355   3.7609
 6CY  H16  H  HCR6  0   0.278  -3.0875  -1.0740   3.0216
 6CY  H17  H  HCR6  0   0.263   1.4408  -6.4084  -0.9780
 6CY  H18  H  HCH2  0   0.276  -3.2225   2.7159   0.5617
 6CY  H19  H  HCH2  0   0.260  -4.7987   2.2975   1.2364
 6CY  H20  H  HCH2  0   0.258  -5.4075  -0.1389   1.4272
 6CY  H21  H  HCH2  0   0.282  -4.2630  -1.3239   0.8048
 6CY  H22  H  HCR6  0   0.288   1.5333  -0.8804   0.7319
 6CY  H23  H  HCR6  0   0.272   4.8945  -0.9403  -1.9175
 6CY  H24  H  HCR6  0   0.275   4.5222  -3.3174  -2.3741

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
 6CY  N31  C29  aromatic  1.302  0.020  1.302
 6CY  N31  C32  aromatic  1.353  0.020  1.353
 6CY  C39  C32  aromatic  1.412  0.020  1.412
 6CY  C39  C37  aromatic  1.366  0.020  1.366
 6CY  C29  N28  aromatic  1.346  0.020  1.346
 6CY  C32  C33  aromatic  1.413  0.020  1.413
 6CY  C37  C36  aromatic  1.417  0.020  1.417
 6CY  N28  C27  aromatic  1.310  0.020  1.310
 6CY  C33  C27  aromatic  1.424  0.020  1.424
 6CY  C33  C34  aromatic  1.409  0.020  1.409
 6CY  C42  N44  aromatic  1.326  0.020  1.326
 6CY  C42  C41  aromatic  1.393  0.020  1.393
 6CY  C36  C34  aromatic  1.374  0.020  1.374
 6CY  C36  C41  single    1.471  0.020  1.471
 6CY  C27  C20  single    1.476  0.020  1.476
 6CY  N44  C45  aromatic  1.314  0.020  1.314
 6CY  C21  C20  aromatic  1.394  0.020  1.394
 6CY  C21  C23  aromatic  1.386  0.020  1.386
 6CY  C41  C47  aromatic  1.392  0.020  1.392
 6CY  C20  C18  aromatic  1.391  0.020  1.391
 6CY  C23  C25  aromatic  1.389  0.020  1.389
 6CY  C45  O51  single    1.319  0.020  1.319
 6CY  C45  C46  aromatic  1.408  0.020  1.408
 6CY  C47  C46  aromatic  1.385  0.020  1.385
 6CY  C18  C17  aromatic  1.389  0.020  1.389
 6CY  C25  C17  aromatic  1.391  0.020  1.391
 6CY  O51  C52  single    1.427  0.020  1.427
 6CY  C46  C49  single    1.421  0.020  1.421
 6CY  C9   C12  single    1.524  0.020  1.524
 6CY  C9   N8   single    1.454  0.020  1.454
 6CY  C17  C15  single    1.497  0.020  1.497
 6CY  C12  N1   single    1.449  0.020  1.449
 6CY  C58  C56  single    1.511  0.020  1.511
 6CY  N8   C15  single    1.350  0.020  1.350
 6CY  N8   C5   single    1.453  0.020  1.453
 6CY  C15  O16  double    1.224  0.020  1.224
 6CY  C49  N50  triple    1.152  0.020  1.152
 6CY  N1   C56  single    1.354  0.020  1.354
 6CY  N1   C2   single    1.450  0.020  1.450
 6CY  C56  O57  double    1.224  0.020  1.224
 6CY  C5   C2   single    1.522  0.020  1.522
 6CY  C2   H1   single    0.970  0.020  1.090
 6CY  C2   H2   single    0.970  0.020  1.090
 6CY  C42  H3   single    0.930  0.020  1.080
 6CY  C47  H4   single    0.930  0.020  1.080
 6CY  C52  H5   single    0.970  0.020  1.090
 6CY  C52  H6   single    0.970  0.020  1.090
 6CY  C52  H7   single    0.970  0.020  1.090
 6CY  C58  H8   single    0.970  0.020  1.090
 6CY  C58  H9   single    0.970  0.020  1.090
 6CY  C58  H10  single    0.970  0.020  1.090
 6CY  C12  H11  single    0.970  0.020  1.090
 6CY  C12  H12  single    0.970  0.020  1.090
 6CY  C18  H13  single    0.930  0.020  1.080
 6CY  C21  H14  single    0.930  0.020  1.080
 6CY  C23  H15  single    0.930  0.020  1.080
 6CY  C25  H16  single    0.930  0.020  1.080
 6CY  C29  H17  single    0.930  0.020  1.080
 6CY  C5   H18  single    0.970  0.020  1.090
 6CY  C5   H19  single    0.970  0.020  1.090
 6CY  C9   H20  single    0.970  0.020  1.090
 6CY  C9   H21  single    0.970  0.020  1.090
 6CY  C34  H22  single    0.930  0.020  1.080
 6CY  C37  H23  single    0.930  0.020  1.080
 6CY  C39  H24  single    0.930  0.020  1.080

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
 6CY  H2   C2   H1   107.41  3.000
 6CY  H2   C2   C5   108.89  3.000
 6CY  H1   C2   C5   109.77  3.000
 6CY  H2   C2   N1   111.19  3.000
 6CY  H1   C2   N1   109.55  3.000
 6CY  C5   C2   N1   109.97  3.000
 6CY  C36  C41  C47  122.29  3.000
 6CY  C47  C41  C42  116.51  3.000
 6CY  C36  C41  C42  121.20  3.000
 6CY  H3   C42  N44  115.32  3.000
 6CY  H3   C42  C41  120.30  3.000
 6CY  N44  C42  C41  124.37  3.000
 6CY  O51  C45  N44  120.87  3.000
 6CY  O51  C45  C46  117.17  3.000
 6CY  N44  C45  C46  121.96  3.000
 6CY  C49  C46  C47  121.42  3.000
 6CY  C49  C46  C45  120.02  3.000
 6CY  C47  C46  C45  118.56  3.000
 6CY  H4   C47  C46  119.19  3.000
 6CY  H4   C47  C41  121.13  3.000
 6CY  C46  C47  C41  119.67  3.000
 6CY  N50  C49  C46  180.00  3.000
 6CY  H7   C52  H6   109.66  3.000
 6CY  H7   C52  H5   109.28  3.000
 6CY  H6   C52  H5   109.62  3.000
 6CY  H7   C52  O51  111.38  3.000
 6CY  H6   C52  O51  105.54  3.000
 6CY  H5   C52  O51  111.30  3.000
 6CY  O57  C56  N1   121.89  3.000
 6CY  O57  C56  C58  120.86  3.000
 6CY  N1   C56  C58  117.25  3.000
 6CY  H10  C58  H9   108.40  3.000
 6CY  H10  C58  H8   108.27  3.000
 6CY  H9   C58  H8   107.44  3.000
 6CY  H10  C58  C56  108.94  3.000
 6CY  H9   C58  C56  111.69  3.000
 6CY  H8   C58  C56  111.98  3.000
 6CY  H12  C12  H11  107.95  3.000
 6CY  H12  C12  C9   109.10  3.000
 6CY  H11  C12  C9   109.61  3.000
 6CY  H12  C12  N1   109.35  3.000
 6CY  H11  C12  N1   109.74  3.000
 6CY  C9   C12  N1   111.03  3.000
 6CY  O16  C15  N8   123.16  3.000
 6CY  O16  C15  C17  118.62  3.000
 6CY  N8   C15  C17  118.17  3.000
 6CY  C25  C17  C18  119.51  3.000
 6CY  C25  C17  C15  122.42  3.000
 6CY  C18  C17  C15  117.70  3.000
 6CY  H13  C18  C20  120.11  3.000
 6CY  H13  C18  C17  119.10  3.000
 6CY  C20  C18  C17  120.78  3.000
 6CY  C27  C20  C21  120.37  3.000
 6CY  C21  C20  C18  119.32  3.000
 6CY  C27  C20  C18  120.31  3.000
 6CY  H14  C21  C23  120.20  3.000
 6CY  H14  C21  C20  119.76  3.000
 6CY  C23  C21  C20  120.02  3.000
 6CY  H15  C23  C25  119.77  3.000
 6CY  H15  C23  C21  119.84  3.000
 6CY  C25  C23  C21  120.38  3.000
 6CY  H16  C25  C23  119.58  3.000
 6CY  H16  C25  C17  120.45  3.000
 6CY  C23  C25  C17  119.96  3.000
 6CY  C33  C27  N28  120.97  3.000
 6CY  C33  C27  C20  121.64  3.000
 6CY  N28  C27  C20  117.38  3.000
 6CY  H17  C29  N31  117.32  3.000
 6CY  H17  C29  N28  115.67  3.000
 6CY  N31  C29  N28  126.99  3.000
 6CY  C12  N1   C56  121.27  3.000
 6CY  C56  N1   C2   125.45  3.000
 6CY  C12  N1   C2   113.28  3.000
 6CY  H19  C5   H18  108.12  3.000
 6CY  H19  C5   N8   108.32  3.000
 6CY  H18  C5   N8   110.02  3.000
 6CY  H19  C5   C2   109.29  3.000
 6CY  H18  C5   C2   110.08  3.000
 6CY  N8   C5   C2   110.96  3.000
 6CY  C9   N8   C5   112.74  3.000
 6CY  C5   N8   C15  120.30  3.000
 6CY  C9   N8   C15  125.05  3.000
 6CY  H21  C9   H20  107.81  3.000
 6CY  H21  C9   N8   110.94  3.000
 6CY  H20  C9   N8   109.27  3.000
 6CY  H21  C9   C12  108.54  3.000
 6CY  H20  C9   C12  110.07  3.000
 6CY  N8   C9   C12  110.17  3.000
 6CY  C29  N28  C27  117.83  3.000
 6CY  C32  N31  C29  116.64  3.000
 6CY  C39  C32  C33  118.97  3.000
 6CY  C33  C32  N31  121.40  3.000
 6CY  C39  C32  N31  119.62  3.000
 6CY  C34  C33  C32  119.46  3.000
 6CY  C34  C33  C27  124.62  3.000
 6CY  C32  C33  C27  115.91  3.000
 6CY  H22  C34  C36  119.69  3.000
 6CY  H22  C34  C33  119.27  3.000
 6CY  C36  C34  C33  121.01  3.000
 6CY  C37  C36  C34  118.85  3.000
 6CY  C34  C36  C41  120.37  3.000
 6CY  C37  C36  C41  120.78  3.000
 6CY  H23  C37  C39  119.09  3.000
 6CY  H23  C37  C36  119.58  3.000
 6CY  C39  C37  C36  121.34  3.000
 6CY  H24  C39  C37  120.97  3.000
 6CY  H24  C39  C32  118.81  3.000
 6CY  C37  C39  C32  120.21  3.000
 6CY  C45  N44  C42  118.92  3.000
 6CY  C52  O51  C45  118.45  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
 6CY  CONST_01  C45  N44  C42  C41    0.00   0.0  0
 6CY  CONST_02  C39  C37  C36  C41  180.00   0.0  0
 6CY  CONST_03  C33  C34  C36  C41  180.00   0.0  0
 6CY  CONST_04  C45  C46  C47  C41    0.00   0.0  0
 6CY  CONST_05  C46  C45  N44  C42    0.00   0.0  0
 6CY  CONST_08  C46  C47  C41  C42    0.00   0.0  0
 6CY  CONST_09  C36  C41  C47  C46  180.00   0.0  0
 6CY  CONST_10  N44  C42  C41  C47    0.00   0.0  0
 6CY  CONST_13  N44  C45  C46  C47    0.00   0.0  0
 6CY  CONST_14  C27  C20  C18  C17  180.00   0.0  0
 6CY  CONST_15  C21  C20  C18  C17    0.00   0.0  0
 6CY  CONST_16  C21  C23  C25  C17    0.00   0.0  0
 6CY  CONST_19  C23  C21  C20  C18    0.00   0.0  0
 6CY  CONST_20  C23  C25  C17  C18    0.00   0.0  0
 6CY  CONST_21  C29  N28  C27  C20  180.00   0.0  0
 6CY  CONST_22  C32  C33  C27  C20  180.00   0.0  0
 6CY  CONST_23  C34  C33  C27  C20    0.00   0.0  0
 6CY  CONST_24  C25  C23  C21  C20    0.00   0.0  0
 6CY  CONST_25  C25  C17  C18  C20    0.00   0.0  0
 6CY  CONST_28  C27  C20  C21  C23  180.00   0.0  0
 6CY  CONST_29  N31  C29  N28  C27    0.00   0.0  0
 6CY  CONST_30  N31  C32  C33  C27    0.00   0.0  0
 6CY  CONST_31  C39  C32  C33  C27  180.00   0.0  0
 6CY  CONST_32  C36  C34  C33  C27  180.00   0.0  0
 6CY  CONST_33  C39  C32  N31  C29  180.00   0.0  0
 6CY  CONST_34  C33  C32  N31  C29    0.00   0.0  0
 6CY  CONST_35  C33  C27  N28  C29    0.00   0.0  0
 6CY  CONST_36  C32  N31  C29  N28    0.00   0.0  0
 6CY  CONST_37  C32  C33  C27  N28    0.00   0.0  0
 6CY  CONST_38  C34  C33  C27  N28  180.00   0.0  0
 6CY  CONST_39  C37  C39  C32  N31  180.00   0.0  0
 6CY  CONST_40  C34  C33  C32  N31  180.00   0.0  0
 6CY  CONST_41  C36  C37  C39  C32    0.00   0.0  0
 6CY  CONST_42  C36  C34  C33  C32    0.00   0.0  0
 6CY  CONST_43  C37  C39  C32  C33    0.00   0.0  0
 6CY  CONST_44  C37  C36  C34  C33    0.00   0.0  0
 6CY  CONST_45  C39  C32  C33  C34    0.00   0.0  0
 6CY  CONST_46  C39  C37  C36  C34    0.00   0.0  0
 6CY  CONST_47  N44  C42  C41  C36  180.00   0.0  0
 6CY  CONST_48  C49  C46  C47  C41  180.00   0.0  0
 6CY  CONST_49  O51  C45  N44  C42  180.00   0.0  0
 6CY  CONST_50  O51  C45  C46  C47  180.00   0.0  0
 6CY  CONST_51  N44  C45  C46  C49  180.00   0.0  0
 6CY  CONST_52  C20  C18  C17  C15  180.00   0.0  0
 6CY  CONST_53  C23  C25  C17  C15  180.00   0.0  0
 6CY  CONST_55  C5   N8   C15  C17  180.00   0.0  0
 6CY  CONST_56  H23  C37  C36  C41    0.00   0.0  0
 6CY  CONST_57  H22  C34  C36  C41    0.00   0.0  0
 6CY  CONST_58  H4   C47  C41  C42  180.00   0.0  0
 6CY  CONST_59  H3   C42  N44  C45  180.00   0.0  0
 6CY  CONST_60  H15  C23  C25  C17  180.00   0.0  0
 6CY  CONST_61  H14  C21  C20  C18  180.00   0.0  0
 6CY  CONST_62  H16  C25  C17  C18  180.00   0.0  0
 6CY  CONST_63  H13  C18  C20  C21  180.00   0.0  0
 6CY  CONST_64  H17  C29  N28  C27  180.00   0.0  0
 6CY  CONST_65  H24  C39  C32  N31    0.00   0.0  0
 6CY  CONST_66  C58  C56  N1   C2     0.00   0.0  0
 6CY  CONST_67  O57  C56  N1   C2   180.00   0.0  0
 6CY  CONST_68  C12  N1   C56  C58  180.00   0.0  0
 6CY  CONST_69  O57  C56  N1   C12    0.00   0.0  0
 6CY  CONST_70  O16  C15  N8   C5     0.00   0.0  0
 6CY  Var_01    C9   C12  N1   C2    55.41  30.0  1
 6CY  Var_02    C9   N8   C5   C2   -56.15  30.0  1
 6CY  Var_03    C5   N8   C9   C12   55.28  30.0  1
 6CY  Var_04    C5   C2   N1   C12  -55.28  30.0  1
 6CY  Var_05    N8   C9   C12  N1   -53.76  30.0  1
 6CY  Var_06    N8   C5   C2   N1    54.50  30.0  1
 6CY  Var_07    N8   C15  C17  C18  136.33  30.0  2
 6CY  Var_08    N44  C45  O51  C52    0.30  30.0  2
 6CY  Var_09    H5   C52  O51  C45   62.85  30.0  3
 6CY  Var_10    H8   C58  C56  N1   -61.61  30.0  3

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
 6CY  plan-1  C41  0.020
 6CY  plan-1  C42  0.020
 6CY  plan-1  C45  0.020
 6CY  plan-1  C46  0.020
 6CY  plan-1  C47  0.020
 6CY  plan-1  C49  0.020
 6CY  plan-1  C36  0.020
 6CY  plan-1  N44  0.020
 6CY  plan-1  N50  0.020
 6CY  plan-1  O51  0.020
 6CY  plan-1  H3   0.020
 6CY  plan-1  H4   0.020
 6CY  plan-2  C15  0.020
 6CY  plan-2  C17  0.020
 6CY  plan-2  C18  0.020
 6CY  plan-2  C20  0.020
 6CY  plan-2  C21  0.020
 6CY  plan-2  C23  0.020
 6CY  plan-2  C25  0.020
 6CY  plan-2  C27  0.020
 6CY  plan-2  H13  0.020
 6CY  plan-2  H14  0.020
 6CY  plan-2  H15  0.020
 6CY  plan-2  H16  0.020
 6CY  plan-3  C41  0.020
 6CY  plan-3  C20  0.020
 6CY  plan-3  C27  0.020
 6CY  plan-3  C29  0.020
 6CY  plan-3  N28  0.020
 6CY  plan-3  N31  0.020
 6CY  plan-3  C32  0.020
 6CY  plan-3  C33  0.020
 6CY  plan-3  C34  0.020
 6CY  plan-3  C36  0.020
 6CY  plan-3  C37  0.020
 6CY  plan-3  C39  0.020
 6CY  plan-3  H17  0.020
 6CY  plan-3  H22  0.020
 6CY  plan-3  H23  0.020
 6CY  plan-3  H24  0.020
 6CY  plan-4  C15  0.020
 6CY  plan-4  C17  0.020
 6CY  plan-4  C5   0.020
 6CY  plan-4  N8   0.020
 6CY  plan-4  C9   0.020
 6CY  plan-4  O16  0.020
 6CY  plan-5  C2   0.020
 6CY  plan-5  C56  0.020
 6CY  plan-5  C58  0.020
 6CY  plan-5  C12  0.020
 6CY  plan-5  N1   0.020
 6CY  plan-5  O57  0.020

