# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 19:51:43 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c(N)n(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4nc5ccccc5nc14
#
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
 Q7M  Q7M  2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide  ligand  55  37  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q7M
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
 Q7M  F36   F  F     0  -0.315   7.6103   0.2651  -3.2617
 Q7M  C33   C  CT    0   1.048   7.7991  -0.4631  -2.1501
 Q7M  F37   F  F     0  -0.312   7.0441  -1.5624  -2.2849
 Q7M  F35   F  F     0  -0.303   9.0739  -0.8628  -2.1603
 Q7M  C29   C  CR6   0  -0.169   7.4468   0.3119  -0.9178
 Q7M  C28   C  CR16  0  -0.345   6.0992   0.5658  -0.6784
 Q7M  C30   C  CR16  0  -0.311   8.4373   0.7867  -0.0733
 Q7M  C31   C  CR16  0  -0.228   8.0602   1.5296   1.0378
 Q7M  C32   C  CR16  0  -0.340   6.7285   1.7842   1.2962
 Q7M  C27   C  CR6   0   0.404   5.7287   1.3039   0.4432
 Q7M  N26   N  NH1   0  -0.798   4.4163   1.6234   0.7822
 Q7M  C25   C  C     0   0.758   3.2597   1.1300   0.2416
 Q7M  O34   O  O     0  -0.489   3.2252   0.3358  -0.6796
 Q7M  N24   N  NH1   0  -0.796   2.1453   1.6351   0.8589
 Q7M  C17   C  CR6   0   0.399   0.8104   1.3606   0.5855
 Q7M  C16   C  CR16  0  -0.357  -0.1239   1.8429   1.5093
 Q7M  C15   C  CR16  0  -0.242  -1.4770   1.6420   1.3229
 Q7M  C18   C  CR16  0  -0.319   0.3519   0.6699  -0.5397
 Q7M  C19   C  CR16  0  -0.239  -1.0082   0.4759  -0.7208
 Q7M  C14   C  CR6   0   0.213  -1.9245   0.9564   0.2015
 Q7M  N11   N  NR5   0  -0.704  -3.3125   0.7506   0.0007
 Q7M  C10   C  CR5   0   0.603  -4.1922   1.6723  -0.5162
 Q7M  N21   N  NH2   0  -0.837  -3.7547   2.8788  -0.8654
 Q7M  C12   C  CR56  0   0.485  -3.9915  -0.4177   0.2549
 Q7M  C8    C  CR56  0   0.145  -5.3675  -0.2156  -0.1245
 Q7M  C9    C  CR5   0  -0.255  -5.4796   1.1277  -0.5907
 Q7M  C22   C  C     0   0.459  -6.6894   1.7528  -1.1089
 Q7M  N4    N  NH2   0  -0.835  -6.7131   3.1173  -1.0876
 Q7M  O23   O  O     0  -0.478  -7.6143   1.0959  -1.5675
 Q7M  N13   N  N     0  -0.421  -3.4969  -1.4981   0.7423
 Q7M  C4    C  CR66  0   0.235  -4.4023  -2.5096   0.8918
 Q7M  C5    C  CR66  0   0.202  -5.7666  -2.3378   0.5310
 Q7M  N7    N  N     0  -0.435  -6.2431  -1.1709   0.0179
 Q7M  C3    C  CR16  0  -0.322  -3.9734  -3.7428   1.4168
 Q7M  C2    C  CR16  0  -0.266  -4.8627  -4.7739   1.5841
 Q7M  C1    C  CR16  0  -0.258  -6.2148  -4.6079   1.2304
 Q7M  C6    C  CR16  0  -0.332  -6.6563  -3.4168   0.7140
 Q7M  H28   H  HCR6  0   0.295   5.3470   0.1951  -1.3557
 Q7M  H30   H  HCR6  0   0.271   9.4838   0.5920  -0.2594
 Q7M  H31   H  HCR6  0   0.272   8.8147   1.9092   1.7133
 Q7M  H32   H  HCR6  0   0.281   6.4541   2.3600   2.1720
 Q7M  HN26  H  HNH1  0   0.420   4.3318   2.2505   1.5682
 Q7M  HN24  H  HNH1  0   0.420   2.2905   2.2345   1.6572
 Q7M  H16   H  HCR6  0   0.282   0.2154   2.3752   2.3895
 Q7M  H15   H  HCR6  0   0.279  -2.1821   2.0167   2.0534
 Q7M  H18   H  HCR6  0   0.289   1.0354   0.2894  -1.2793
 Q7M  H19   H  HCR6  0   0.276  -1.3546  -0.0516  -1.6002
 Q7M  H212  H  HNH2  0   0.422  -2.7663   3.0689  -0.9129
 Q7M  H211  H  HNH2  0   0.419  -4.3470   3.4757  -1.4197
 Q7M  HN41  H  HNH2  0   0.399  -6.2397   3.6037  -0.3422
 Q7M  HN42  H  HNH2  0   0.397  -7.5741   3.5565  -1.3769
 Q7M  H3    H  HCR6  0   0.260  -2.9303  -3.8557   1.6843
 Q7M  H2    H  HCR6  0   0.259  -4.5254  -5.7181   1.9903
 Q7M  H1    H  HCR6  0   0.259  -6.9093  -5.4262   1.3678
 Q7M  H6    H  HCR6  0   0.258  -7.6944  -3.2787   0.4384

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
 Q7M  C2   C3    aromatic  1.372  0.020  1.372
 Q7M  C2   C1    aromatic  1.407  0.020  1.407
 Q7M  C3   C4    aromatic  1.407  0.020  1.407
 Q7M  C1   C6    aromatic  1.371  0.020  1.371
 Q7M  C31  C32   aromatic  1.380  0.020  1.380
 Q7M  C31  C30   aromatic  1.389  0.020  1.389
 Q7M  C32  C27   aromatic  1.399  0.020  1.399
 Q7M  C4   N13   aromatic  1.366  0.020  1.366
 Q7M  C4   C5    aromatic  1.422  0.020  1.422
 Q7M  C6   C5    aromatic  1.410  0.020  1.410
 Q7M  C30  C29   aromatic  1.386  0.020  1.386
 Q7M  N26  C27   single    1.393  0.020  1.393
 Q7M  N26  C25   single    1.369  0.020  1.369
 Q7M  C27  C28   aromatic  1.393  0.020  1.393
 Q7M  N13  C12   aromatic  1.284  0.020  1.284
 Q7M  C5   N7    aromatic  1.361  0.020  1.361
 Q7M  N24  C25   single    1.370  0.020  1.370
 Q7M  N24  C17   single    1.390  0.020  1.390
 Q7M  C25  O34   double    1.217  0.020  1.217
 Q7M  C29  C28   aromatic  1.392  0.020  1.392
 Q7M  C29  C33   single    1.498  0.020  1.498
 Q7M  C17  C16   aromatic  1.400  0.020  1.400
 Q7M  C17  C18   aromatic  1.398  0.020  1.398
 Q7M  F36  C33   single    1.342  0.020  1.342
 Q7M  C16  C15   aromatic  1.381  0.020  1.381
 Q7M  C18  C19   aromatic  1.386  0.020  1.386
 Q7M  C12  C8    aromatic  1.442  0.020  1.442
 Q7M  C12  N11   aromatic  1.375  0.020  1.375
 Q7M  N7   C8    aromatic  1.304  0.020  1.304
 Q7M  C15  C14   aromatic  1.389  0.020  1.389
 Q7M  C19  C14   aromatic  1.386  0.020  1.386
 Q7M  C33  F35   single    1.336  0.020  1.336
 Q7M  C33  F37   single    1.340  0.020  1.340
 Q7M  C14  N11   single    1.417  0.020  1.417
 Q7M  C8   C9    aromatic  1.426  0.020  1.426
 Q7M  N11  C10   aromatic  1.375  0.020  1.375
 Q7M  C10  C9    aromatic  1.400  0.020  1.400
 Q7M  C10  N21   single    1.330  0.020  1.330
 Q7M  C9   C22   single    1.457  0.020  1.457
 Q7M  N4   C22   single    1.365  0.020  1.365
 Q7M  C22  O23   double    1.224  0.020  1.224
 Q7M  C28  H28   single    0.930  0.020  1.080
 Q7M  C30  H30   single    0.930  0.020  1.080
 Q7M  C31  H31   single    0.930  0.020  1.080
 Q7M  C32  H32   single    0.930  0.020  1.080
 Q7M  N26  HN26  single    0.860  0.020  1.020
 Q7M  N24  HN24  single    0.860  0.020  1.020
 Q7M  C16  H16   single    0.930  0.020  1.080
 Q7M  C15  H15   single    0.930  0.020  1.080
 Q7M  C18  H18   single    0.930  0.020  1.080
 Q7M  C19  H19   single    0.930  0.020  1.080
 Q7M  N21  H212  single    0.890  0.020  1.040
 Q7M  N21  H211  single    0.890  0.020  1.040
 Q7M  N4   HN41  single    0.890  0.020  1.040
 Q7M  N4   HN42  single    0.890  0.020  1.040
 Q7M  C3   H3    single    0.930  0.020  1.080
 Q7M  C2   H2    single    0.930  0.020  1.080
 Q7M  C1   H1    single    0.930  0.020  1.080
 Q7M  C6   H6    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
 Q7M  C29   C33  F35   112.68  3.000
 Q7M  F35   C33  F37   106.94  3.000
 Q7M  C29   C33  F37   112.01  3.000
 Q7M  F37   C33  F36   106.40  3.000
 Q7M  F35   C33  F36   106.87  3.000
 Q7M  C29   C33  F36   111.56  3.000
 Q7M  C30   C29  C28   121.65  3.000
 Q7M  C28   C29  C33   117.62  3.000
 Q7M  C30   C29  C33   120.71  3.000
 Q7M  H28   C28  C27   120.17  3.000
 Q7M  H28   C28  C29   120.32  3.000
 Q7M  C27   C28  C29   119.52  3.000
 Q7M  H30   C30  C31   119.81  3.000
 Q7M  H30   C30  C29   121.71  3.000
 Q7M  C31   C30  C29   118.48  3.000
 Q7M  H31   C31  C32   119.44  3.000
 Q7M  H31   C31  C30   119.86  3.000
 Q7M  C32   C31  C30   120.69  3.000
 Q7M  H32   C32  C27   119.62  3.000
 Q7M  H32   C32  C31   119.58  3.000
 Q7M  C27   C32  C31   120.80  3.000
 Q7M  N26   C27  C32   116.50  3.000
 Q7M  N26   C27  C28   124.63  3.000
 Q7M  C32   C27  C28   118.86  3.000
 Q7M  HN26  N26  C25   117.45  3.000
 Q7M  HN26  N26  C27   114.27  3.000
 Q7M  C25   N26  C27   128.13  3.000
 Q7M  N24   C25  O34   123.96  3.000
 Q7M  O34   C25  N26   123.94  3.000
 Q7M  N24   C25  N26   112.10  3.000
 Q7M  HN24  N24  C17   114.28  3.000
 Q7M  HN24  N24  C25   117.29  3.000
 Q7M  C17   N24  C25   128.28  3.000
 Q7M  C18   C17  C16   118.86  3.000
 Q7M  C18   C17  N24   124.82  3.000
 Q7M  C16   C17  N24   116.31  3.000
 Q7M  H16   C16  C15   119.22  3.000
 Q7M  H16   C16  C17   119.78  3.000
 Q7M  C15   C16  C17   121.00  3.000
 Q7M  H15   C15  C14   120.40  3.000
 Q7M  H15   C15  C16   119.81  3.000
 Q7M  C14   C15  C16   119.79  3.000
 Q7M  H18   C18  C19   118.94  3.000
 Q7M  H18   C18  C17   121.30  3.000
 Q7M  C19   C18  C17   119.76  3.000
 Q7M  H19   C19  C14   119.87  3.000
 Q7M  H19   C19  C18   119.24  3.000
 Q7M  C14   C19  C18   120.89  3.000
 Q7M  N11   C14  C19   120.18  3.000
 Q7M  N11   C14  C15   120.11  3.000
 Q7M  C19   C14  C15   119.70  3.000
 Q7M  C12   N11  C10   108.85  3.000
 Q7M  C10   N11  C14   125.62  3.000
 Q7M  C12   N11  C14   125.51  3.000
 Q7M  C9    C10  N21   129.90  3.000
 Q7M  N21   C10  N11   119.76  3.000
 Q7M  C9    C10  N11   110.34  3.000
 Q7M  H211  N21  H212  116.05  3.000
 Q7M  H211  N21  C10   119.26  3.000
 Q7M  H212  N21  C10   120.41  3.000
 Q7M  N13   C12  C8    125.83  3.000
 Q7M  C8    C12  N11   107.67  3.000
 Q7M  N13   C12  N11   126.49  3.000
 Q7M  N7    C8   C9    132.30  3.000
 Q7M  C9    C8   C12   107.04  3.000
 Q7M  N7    C8   C12   120.64  3.000
 Q7M  C22   C9   C8    125.84  3.000
 Q7M  C22   C9   C10   128.00  3.000
 Q7M  C8    C9   C10   106.06  3.000
 Q7M  O23   C22  N4    121.97  3.000
 Q7M  O23   C22  C9    122.05  3.000
 Q7M  N4    C22  C9    115.96  3.000
 Q7M  HN42  N4   HN41  113.75  3.000
 Q7M  HN42  N4   C22   116.45  3.000
 Q7M  HN41  N4   C22   119.06  3.000
 Q7M  C4    N13  C12   114.16  3.000
 Q7M  C3    C4   C5    119.54  3.000
 Q7M  C5    C4   N13   121.26  3.000
 Q7M  C3    C4   N13   119.20  3.000
 Q7M  C6    C5   N7    118.95  3.000
 Q7M  N7    C5   C4    122.37  3.000
 Q7M  C6    C5   C4    118.69  3.000
 Q7M  C5    N7   C8    115.74  3.000
 Q7M  H3    C3   C2    121.06  3.000
 Q7M  H3    C3   C4    118.50  3.000
 Q7M  C2    C3   C4    120.44  3.000
 Q7M  H2    C2   C1    119.79  3.000
 Q7M  H2    C2   C3    119.98  3.000
 Q7M  C1    C2   C3    120.23  3.000
 Q7M  H1    C1   C6    119.87  3.000
 Q7M  H1    C1   C2    119.70  3.000
 Q7M  C6    C1   C2    120.43  3.000
 Q7M  H6    C6   C1    121.02  3.000
 Q7M  H6    C6   C5    118.30  3.000
 Q7M  C1    C6   C5    120.68  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
 Q7M  CONST_01  C32   C31  C30  C29     0.00   0.0  0
 Q7M  CONST_02  C32   C27  C28  C29     0.00   0.0  0
 Q7M  CONST_03  C31   C32  C27  C28     0.00   0.0  0
 Q7M  CONST_04  C31   C30  C29  C28     0.00   0.0  0
 Q7M  CONST_05  C27   C32  C31  C30     0.00   0.0  0
 Q7M  CONST_06  C27   C28  C29  C30     0.00   0.0  0
 Q7M  CONST_07  C14   C15  C16  C17     0.00   0.0  0
 Q7M  CONST_08  C14   C19  C18  C17     0.00   0.0  0
 Q7M  CONST_09  C19   C18  C17  C16     0.00   0.0  0
 Q7M  CONST_10  C19   C14  C15  C16     0.00   0.0  0
 Q7M  CONST_11  N11   C14  C15  C16   180.00   0.0  0
 Q7M  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 Q7M  CONST_13  C18   C19  C14  C15     0.00   0.0  0
 Q7M  CONST_16  N11   C14  C19  C18   180.00   0.0  0
 Q7M  CONST_19  N13   C12  N11  C14     0.00   0.0  0
 Q7M  CONST_20  C8    C12  N11  C14   180.00   0.0  0
 Q7M  CONST_21  C9    C10  N11  C14   180.00   0.0  0
 Q7M  CONST_22  C4    N13  C12  N11   180.00   0.0  0
 Q7M  CONST_23  N7    C8   C12  N11   180.00   0.0  0
 Q7M  CONST_24  C9    C8   C12  N11     0.00   0.0  0
 Q7M  CONST_25  C8    C9   C10  N11     0.00   0.0  0
 Q7M  CONST_26  N13   C12  N11  C10   180.00   0.0  0
 Q7M  CONST_27  C8    C12  N11  C10     0.00   0.0  0
 Q7M  CONST_28  C12   C8   C9   C10     0.00   0.0  0
 Q7M  CONST_29  N7    C8   C9   C10   180.00   0.0  0
 Q7M  CONST_30  C3    C4   N13  C12   180.00   0.0  0
 Q7M  CONST_31  C5    C4   N13  C12     0.00   0.0  0
 Q7M  CONST_32  C5    N7   C8   C12     0.00   0.0  0
 Q7M  CONST_33  C9    C10  N11  C12     0.00   0.0  0
 Q7M  CONST_34  C4    N13  C12  C8      0.00   0.0  0
 Q7M  CONST_35  C4    C5   N7   C8      0.00   0.0  0
 Q7M  CONST_36  C6    C5   N7   C8    180.00   0.0  0
 Q7M  CONST_37  N13   C12  C8   C9    180.00   0.0  0
 Q7M  CONST_38  C5    N7   C8   C9    180.00   0.0  0
 Q7M  CONST_39  C2    C3   C4   N13   180.00   0.0  0
 Q7M  CONST_40  C6    C5   C4   N13   180.00   0.0  0
 Q7M  CONST_41  N7    C5   C4   N13     0.00   0.0  0
 Q7M  CONST_42  N7    C8   C12  N13     0.00   0.0  0
 Q7M  CONST_43  C1    C2   C3   C4      0.00   0.0  0
 Q7M  CONST_44  C1    C6   C5   C4      0.00   0.0  0
 Q7M  CONST_45  C2    C3   C4   C5      0.00   0.0  0
 Q7M  CONST_46  C2    C1   C6   C5      0.00   0.0  0
 Q7M  CONST_47  C3    C4   C5   N7    180.00   0.0  0
 Q7M  CONST_48  C1    C6   C5   N7    180.00   0.0  0
 Q7M  CONST_49  C6    C1   C2   C3      0.00   0.0  0
 Q7M  CONST_50  C6    C5   C4   C3      0.00   0.0  0
 Q7M  CONST_51  C31   C30  C29  C33   180.00   0.0  0
 Q7M  CONST_52  C27   C28  C29  C33   180.00   0.0  0
 Q7M  CONST_53  N26   C27  C28  C29   180.00   0.0  0
 Q7M  CONST_54  N26   C27  C32  C31   180.00   0.0  0
 Q7M  CONST_55  C15   C16  C17  N24   180.00   0.0  0
 Q7M  CONST_56  C19   C18  C17  N24   180.00   0.0  0
 Q7M  CONST_57  N21   C10  N11  C14     0.00   0.0  0
 Q7M  CONST_58  C22   C9   C10  N11   180.00   0.0  0
 Q7M  CONST_59  C12   N11  C10  N21   180.00   0.0  0
 Q7M  CONST_60  C8    C9   C10  N21   180.00   0.0  0
 Q7M  CONST_61  C22   C9   C8   C12   180.00   0.0  0
 Q7M  CONST_62  N7    C8   C9   C22     0.00   0.0  0
 Q7M  CONST_63  H31   C31  C30  C29   180.00   0.0  0
 Q7M  CONST_64  H32   C32  C27  C28   180.00   0.0  0
 Q7M  CONST_65  H30   C30  C29  C28   180.00   0.0  0
 Q7M  CONST_66  H28   C28  C29  C30   180.00   0.0  0
 Q7M  CONST_67  H15   C15  C16  C17   180.00   0.0  0
 Q7M  CONST_68  H19   C19  C18  C17   180.00   0.0  0
 Q7M  CONST_69  H18   C18  C17  C16   180.00   0.0  0
 Q7M  CONST_70  H16   C16  C17  C18   180.00   0.0  0
 Q7M  CONST_71  H3    C3   C4   N13     0.00   0.0  0
 Q7M  CONST_72  H2    C2   C3   C4    180.00   0.0  0
 Q7M  CONST_73  H6    C6   C5   C4    180.00   0.0  0
 Q7M  CONST_74  H1    C1   C6   C5    180.00   0.0  0
 Q7M  CONST_75  C25   N26  C27  C28     0.00   0.0  0
 Q7M  CONST_76  C25   N26  C27  C32   180.00   0.0  0
 Q7M  CONST_77  C16   C17  N24  C25   180.00   0.0  0
 Q7M  CONST_78  C18   C17  N24  C25     0.00   0.0  0
 Q7M  CONST_79  HN26  N26  C27  C28   180.00   0.0  0
 Q7M  CONST_80  HN24  N24  C17  C16     0.00   0.0  0
 Q7M  CONST_81  H212  N21  C10  N11     0.00   0.0  0
 Q7M  CONST_82  H211  N21  C10  N11   180.00   0.0  0
 Q7M  CONST_83  O34   C25  N26  C27     0.00   0.0  0
 Q7M  CONST_84  C17   N24  C25  O34     0.00   0.0  0
 Q7M  CONST_85  N24   C25  N26  C27   180.00   0.0  0
 Q7M  CONST_86  C17   N24  C25  N26   180.00   0.0  0
 Q7M  CONST_88  HN42  N4   C22  C9    180.00   0.0  0
 Q7M  Var_01    C30   C29  C33  F36  -106.85  30.0  3
 Q7M  Var_02    N4    C22  C9   C10   -24.76  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
 Q7M  plan-1  C33   0.020
 Q7M  plan-1  C29   0.020
 Q7M  plan-1  C28   0.020
 Q7M  plan-1  C30   0.020
 Q7M  plan-1  C31   0.020
 Q7M  plan-1  C32   0.020
 Q7M  plan-1  C27   0.020
 Q7M  plan-1  N26   0.020
 Q7M  plan-1  H28   0.020
 Q7M  plan-1  H30   0.020
 Q7M  plan-1  H31   0.020
 Q7M  plan-1  H32   0.020
 Q7M  plan-2  N24   0.020
 Q7M  plan-2  C17   0.020
 Q7M  plan-2  C16   0.020
 Q7M  plan-2  C15   0.020
 Q7M  plan-2  C18   0.020
 Q7M  plan-2  C19   0.020
 Q7M  plan-2  C14   0.020
 Q7M  plan-2  N11   0.020
 Q7M  plan-2  H16   0.020
 Q7M  plan-2  H15   0.020
 Q7M  plan-2  H18   0.020
 Q7M  plan-2  H19   0.020
 Q7M  plan-3  C14   0.020
 Q7M  plan-3  N11   0.020
 Q7M  plan-3  C10   0.020
 Q7M  plan-3  N21   0.020
 Q7M  plan-3  C12   0.020
 Q7M  plan-3  C8    0.020
 Q7M  plan-3  C9    0.020
 Q7M  plan-3  C22   0.020
 Q7M  plan-3  N13   0.020
 Q7M  plan-3  C4    0.020
 Q7M  plan-3  C5    0.020
 Q7M  plan-3  N7    0.020
 Q7M  plan-3  C3    0.020
 Q7M  plan-3  C2    0.020
 Q7M  plan-3  C1    0.020
 Q7M  plan-3  C6    0.020
 Q7M  plan-3  H3    0.020
 Q7M  plan-3  H2    0.020
 Q7M  plan-3  H1    0.020
 Q7M  plan-3  H6    0.020
 Q7M  plan-4  C27   0.020
 Q7M  plan-4  N26   0.020
 Q7M  plan-4  C25   0.020
 Q7M  plan-4  O34   0.020
 Q7M  plan-4  N24   0.020
 Q7M  plan-4  C17   0.020
 Q7M  plan-4  HN26  0.020
 Q7M  plan-4  HN24  0.020
 Q7M  plan-5  C9    0.020
 Q7M  plan-5  C22   0.020
 Q7M  plan-5  N4    0.020
 Q7M  plan-5  O23   0.020
 Q7M  plan-5  HN41  0.020
 Q7M  plan-5  HN42  0.020
 Q7M  plan-6  C10   0.020
 Q7M  plan-6  N21   0.020
 Q7M  plan-6  H212  0.020
 Q7M  plan-6  H211  0.020

