# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:24:03 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
#
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
 QMN  QMN  'ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate'  ligand  59  35  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QMN
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
 QMN  C1    C  CH1   0  -0.409   1.0184   1.3922   0.6722
 QMN  N2    N  NH1   0  -0.759   3.7650   0.7780  -0.1373
 QMN  C3    C  CR5   0   0.196   2.9148  -0.2413   0.2157
 QMN  C4    C  CR5   0   0.036   1.6055   0.0135   0.6437
 QMN  C5    C  CR15  0  -0.062   1.0520  -1.2151   0.9445
 QMN  N6    N  NR15  0  -0.641   1.9701  -2.1716   0.7185
 QMN  C7    C  CR5   0   0.123   3.1387  -1.6088   0.2639
 QMN  C8    C  C     0  -0.149   2.1138   2.4080   0.4048
 QMN  C9    C  C     0   0.353   3.3773   2.0672   0.0044
 QMN  C10   C  CH2   0  -0.538   4.4244   3.0867  -0.3272
 QMN  C11   C  CH2   0  -0.457   4.1907   4.3854   0.4227
 QMN  C12   C  CH2   0  -0.561   2.7645   4.8593   0.2068
 QMN  C13   C  C     0   0.369   1.7441   3.8000   0.5554
 QMN  O14   O  O     0  -0.452   0.6208   4.1189   0.9278
 QMN  C15   C  C     0   0.600   4.3458  -2.3224  -0.0704
 QMN  O16   O  O     0  -0.477   5.3513  -1.7727  -0.4765
 QMN  O17   O  O2    0  -0.474   4.2348  -3.6312   0.1142
 QMN  C18   C  CH2   0  -0.177   5.3719  -4.4572  -0.1820
 QMN  C19   C  CH3   0  -0.688   5.0049  -5.8814   0.1548
 QMN  C20   C  CR6   0   0.209  -0.1065   1.4934  -0.3424
 QMN  C21   C  CR16  0  -0.375  -1.4293   1.4979   0.0791
 QMN  C22   C  CR6   0   0.362  -2.4473   1.5314  -0.8575
 QMN  C23   C  CR16  0  -0.325  -2.1889   1.5653  -2.2148
 QMN  C24   C  CR16  0  -0.243  -0.8640   1.5654  -2.6331
 QMN  C25   C  CR16  0  -0.301   0.1669   1.5256  -1.7069
 QMN  C26   C  CR16  0  -0.282  -7.2977  -2.7982   0.8000
 QMN  C27   C  CR16  0  -0.272  -6.2055  -3.5678   0.3851
 QMN  C28   C  CR16  0  -0.332  -5.0230  -2.9770  -0.0357
 QMN  C29   C  CR16  0  -0.307  -7.2444  -1.4113   0.8063
 QMN  C30   C  CR56  0   0.342  -6.0592  -0.8321   0.3829
 QMN  C31   C  CR56  0   0.146  -4.9505  -1.5881  -0.0361
 QMN  N32   N  N     0  -0.502  -3.9126  -0.7539  -0.4004
 QMN  C33   C  CR5   0   0.658  -4.3835   0.4376  -0.2069
 QMN  N34   N  NR15  0  -0.721  -5.6533   0.4772   0.2583
 QMN  O35   O  O2    0  -0.507  -3.7609   1.5908  -0.4172
 QMN  H1    H  HCH1  0   0.269   0.5858   1.5895   1.6583
 QMN  HN2   H  HNH1  0   0.407   4.7146   0.5612  -0.3959
 QMN  H5    H  HCR5  0   0.289   0.0626  -1.4643   1.2926
 QMN  HN6   H  HNR5  0   0.419   1.8156  -3.1578   0.8501
 QMN  H10   H  HCH2  0   0.269   5.4137   2.6825  -0.1015
 QMN  H10A  H  HCH2  0   0.274   4.3994   3.2680  -1.4074
 QMN  H11   H  HCH2  0   0.240   4.3725   4.2291   1.4889
 QMN  H11A  H  HCH2  0   0.251   4.8993   5.1424   0.0849
 QMN  H12   H  HCH2  0   0.260   2.5470   5.7607   0.7820
 QMN  H12A  H  HCH2  0   0.259   2.6196   5.1171  -0.8494
 QMN  H18   H  HCH2  0   0.236   5.6295  -4.3603  -1.2386
 QMN  H18A  H  HCH2  0   0.236   6.2306  -4.1262   0.4052
 QMN  H19   H  HCH3  0   0.237   4.1569  -6.2280  -0.4356
 QMN  H19A  H  HCH3  0   0.240   5.8524  -6.5292  -0.0673
 QMN  H19B  H  HCH3  0   0.237   4.7646  -5.9950   1.2118
 QMN  H21   H  HCR6  0   0.261  -1.6655   1.4830   1.1370
 QMN  H23   H  HCR6  0   0.271  -3.0000   1.5979  -2.9305
 QMN  H24   H  HCR6  0   0.261  -0.6404   1.5947  -3.6915
 QMN  H25   H  HCR6  0   0.251   1.1949   1.5251  -2.0492
 QMN  H27   H  HCR6  0   0.251  -6.2862  -4.6470   0.3948
 QMN  H28   H  HCR6  0   0.253  -4.1804  -3.5763  -0.3558
 QMN  H29   H  HCR6  0   0.266  -8.0889  -0.8166   1.1289
 QMN  HN34  H  HNR5  0   0.424  -6.1867   1.3068   0.4684
 QMN  H26   H  HCR6  0   0.254  -8.2033  -3.2930   1.1253

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
 QMN  C1   C4    single    1.499  0.020  1.499
 QMN  C1   C8    single    1.518  0.020  1.518
 QMN  C1   C20   single    1.518  0.020  1.518
 QMN  N2   C3    single    1.373  0.020  1.373
 QMN  N2   C9    single    1.354  0.020  1.354
 QMN  C3   C4    aromatic  1.401  0.020  1.401
 QMN  C3   C7    aromatic  1.387  0.020  1.387
 QMN  C4   C5    aromatic  1.381  0.020  1.381
 QMN  C5   N6    aromatic  1.345  0.020  1.345
 QMN  N6   C7    aromatic  1.374  0.020  1.374
 QMN  C7   C15   single    1.441  0.020  1.441
 QMN  C8   C9    double    1.369  0.020  1.369
 QMN  C8   C13   single    1.448  0.020  1.448
 QMN  C9   C10   single    1.499  0.020  1.499
 QMN  C10  C11   single    1.518  0.020  1.518
 QMN  C11  C12   single    1.518  0.020  1.518
 QMN  C12  C13   single    1.512  0.020  1.512
 QMN  C13  O14   double    1.226  0.020  1.226
 QMN  C15  O16   double    1.216  0.020  1.216
 QMN  C15  O17   single    1.326  0.020  1.326
 QMN  O17  C18   single    1.436  0.020  1.436
 QMN  C18  C19   single    1.509  0.020  1.509
 QMN  C20  C21   aromatic  1.388  0.020  1.388
 QMN  C20  C25   aromatic  1.392  0.020  1.392
 QMN  C21  C22   aromatic  1.384  0.020  1.384
 QMN  C22  C23   aromatic  1.382  0.020  1.382
 QMN  C22  O35   single    1.387  0.020  1.387
 QMN  C23  C24   aromatic  1.389  0.020  1.389
 QMN  C24  C25   aromatic  1.386  0.020  1.386
 QMN  C26  C27   aromatic  1.399  0.020  1.399
 QMN  C26  C29   aromatic  1.388  0.020  1.388
 QMN  C27  C28   aromatic  1.387  0.020  1.387
 QMN  C28  C31   aromatic  1.391  0.020  1.391
 QMN  C29  C30   aromatic  1.385  0.020  1.385
 QMN  C30  C31   aromatic  1.406  0.020  1.406
 QMN  C30  N34   aromatic  1.376  0.020  1.376
 QMN  C31  N32   aromatic  1.381  0.020  1.381
 QMN  N32  C33   aromatic  1.296  0.020  1.296
 QMN  C33  N34   aromatic  1.353  0.020  1.353
 QMN  C33  O35   single    1.327  0.020  1.327
 QMN  C1   H1    single    0.970  0.020  1.090
 QMN  N2   HN2   single    0.860  0.020  1.020
 QMN  C5   H5    single    0.930  0.020  1.080
 QMN  N6   HN6   single    0.860  0.020  1.020
 QMN  C10  H10   single    0.970  0.020  1.090
 QMN  C10  H10A  single    0.970  0.020  1.090
 QMN  C11  H11   single    0.970  0.020  1.090
 QMN  C11  H11A  single    0.970  0.020  1.090
 QMN  C12  H12   single    0.970  0.020  1.090
 QMN  C12  H12A  single    0.970  0.020  1.090
 QMN  C18  H18   single    0.970  0.020  1.090
 QMN  C18  H18A  single    0.970  0.020  1.090
 QMN  C19  H19   single    0.970  0.020  1.090
 QMN  C19  H19A  single    0.970  0.020  1.090
 QMN  C19  H19B  single    0.970  0.020  1.090
 QMN  C21  H21   single    0.930  0.020  1.080
 QMN  C23  H23   single    0.930  0.020  1.080
 QMN  C24  H24   single    0.930  0.020  1.080
 QMN  C25  H25   single    0.930  0.020  1.080
 QMN  C26  H26   single    0.930  0.020  1.080
 QMN  C27  H27   single    0.930  0.020  1.080
 QMN  C28  H28   single    0.930  0.020  1.080
 QMN  C29  H29   single    0.930  0.020  1.080
 QMN  N34  HN34  single    0.860  0.020  1.020

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
 QMN  H1    C1   C20   107.29  3.000
 QMN  H1    C1   C8    108.86  3.000
 QMN  C20   C1   C8    111.86  3.000
 QMN  H1    C1   C4    109.74  3.000
 QMN  C20   C1   C4    109.81  3.000
 QMN  C8    C1   C4    109.25  3.000
 QMN  HN2   N2   C9    120.11  3.000
 QMN  HN2   N2   C3    119.31  3.000
 QMN  C9    N2   C3    120.17  3.000
 QMN  C7    C3   C4    108.64  3.000
 QMN  C7    C3   N2    129.86  3.000
 QMN  C4    C3   N2    121.48  3.000
 QMN  C5    C4   C3    106.23  3.000
 QMN  C5    C4   C1    131.10  3.000
 QMN  C3    C4   C1    122.63  3.000
 QMN  H5    C5   N6    121.09  3.000
 QMN  H5    C5   C4    130.09  3.000
 QMN  N6    C5   C4    108.82  3.000
 QMN  HN6   N6   C7    125.08  3.000
 QMN  HN6   N6   C5    124.74  3.000
 QMN  C7    N6   C5    110.17  3.000
 QMN  C15   C7   N6    125.87  3.000
 QMN  C15   C7   C3    127.98  3.000
 QMN  N6    C7   C3    106.14  3.000
 QMN  C13   C8   C9    120.36  3.000
 QMN  C13   C8   C1    116.15  3.000
 QMN  C9    C8   C1    123.45  3.000
 QMN  C10   C9   C8    122.71  3.000
 QMN  C10   C9   N2    115.13  3.000
 QMN  C8    C9   N2    122.15  3.000
 QMN  H10A  C10  H10   106.60  3.000
 QMN  H10A  C10  C11   110.00  3.000
 QMN  H10   C10  C11   110.74  3.000
 QMN  H10A  C10  C9    108.34  3.000
 QMN  H10   C10  C9    109.59  3.000
 QMN  C11   C10  C9    111.42  3.000
 QMN  H11A  C11  H11   107.06  3.000
 QMN  H11A  C11  C12   110.47  3.000
 QMN  H11   C11  C12   109.86  3.000
 QMN  H11A  C11  C10   109.93  3.000
 QMN  H11   C11  C10   109.51  3.000
 QMN  C12   C11  C10   109.97  3.000
 QMN  H12A  C12  H12   106.68  3.000
 QMN  H12A  C12  C13   107.32  3.000
 QMN  H12   C12  C13   108.83  3.000
 QMN  H12A  C12  C11   109.53  3.000
 QMN  H12   C12  C11   111.72  3.000
 QMN  C13   C12  C11   112.50  3.000
 QMN  O14   C13  C12   120.43  3.000
 QMN  O14   C13  C8    121.04  3.000
 QMN  C12   C13  C8    118.51  3.000
 QMN  O17   C15  O16   124.18  3.000
 QMN  O17   C15  C7    112.72  3.000
 QMN  O16   C15  C7    123.11  3.000
 QMN  C18   O17  C15   118.20  3.000
 QMN  H18A  C18  H18   107.94  3.000
 QMN  H18A  C18  C19   110.94  3.000
 QMN  H18   C18  C19   110.93  3.000
 QMN  H18A  C18  O17   109.72  3.000
 QMN  H18   C18  O17   109.59  3.000
 QMN  C19   C18  O17   107.72  3.000
 QMN  H19B  C19  H19A  107.90  3.000
 QMN  H19B  C19  H19   108.70  3.000
 QMN  H19A  C19  H19   107.80  3.000
 QMN  H19B  C19  C18   111.62  3.000
 QMN  H19A  C19  C18   109.06  3.000
 QMN  H19   C19  C18   111.62  3.000
 QMN  C25   C20  C21   118.99  3.000
 QMN  C25   C20  C1    120.74  3.000
 QMN  C21   C20  C1    120.22  3.000
 QMN  H21   C21  C22   120.03  3.000
 QMN  H21   C21  C20   120.26  3.000
 QMN  C22   C21  C20   119.71  3.000
 QMN  O35   C22  C23   119.20  3.000
 QMN  O35   C22  C21   118.89  3.000
 QMN  C23   C22  C21   121.86  3.000
 QMN  H23   C23  C24   121.04  3.000
 QMN  H23   C23  C22   120.67  3.000
 QMN  C24   C23  C22   118.29  3.000
 QMN  H24   C24  C25   120.03  3.000
 QMN  H24   C24  C23   119.44  3.000
 QMN  C25   C24  C23   120.53  3.000
 QMN  H25   C25  C24   119.64  3.000
 QMN  H25   C25  C20   119.73  3.000
 QMN  C24   C25  C20   120.63  3.000
 QMN  H26   C26  C29   119.19  3.000
 QMN  H26   C26  C27   119.41  3.000
 QMN  C29   C26  C27   121.40  3.000
 QMN  H27   C27  C28   119.41  3.000
 QMN  H27   C27  C26   119.18  3.000
 QMN  C28   C27  C26   121.41  3.000
 QMN  H28   C28  C31   120.81  3.000
 QMN  H28   C28  C27   121.17  3.000
 QMN  C31   C28  C27   118.03  3.000
 QMN  H29   C29  C30   121.94  3.000
 QMN  H29   C29  C26   121.37  3.000
 QMN  C30   C29  C26   116.69  3.000
 QMN  N34   C30  C31   104.60  3.000
 QMN  N34   C30  C29   132.65  3.000
 QMN  C31   C30  C29   122.75  3.000
 QMN  N32   C31  C30   110.28  3.000
 QMN  N32   C31  C28   130.00  3.000
 QMN  C30   C31  C28   119.72  3.000
 QMN  C33   N32  C31   104.07  3.000
 QMN  O35   C33  N34   117.99  3.000
 QMN  O35   C33  N32   127.22  3.000
 QMN  N34   C33  N32   114.80  3.000
 QMN  HN34  N34  C33   126.31  3.000
 QMN  HN34  N34  C30   127.43  3.000
 QMN  C33   N34  C30   106.26  3.000
 QMN  C33   O35  C22   117.22  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
 QMN  CONST_01  N6    C5   C4   C3      0.00   0.0  0
 QMN  CONST_02  C5    N6   C7   C3      0.00   0.0  0
 QMN  CONST_03  N6    C7   C3   C4      0.00   0.0  0
 QMN  CONST_04  C7    N6   C5   C4      0.00   0.0  0
 QMN  CONST_05  C7    C3   C4   C5      0.00   0.0  0
 QMN  CONST_06  C23   C22  C21  C20     0.00   0.0  0
 QMN  CONST_07  C23   C24  C25  C20     0.00   0.0  0
 QMN  CONST_08  C24   C25  C20  C21     0.00   0.0  0
 QMN  CONST_09  C24   C23  C22  C21     0.00   0.0  0
 QMN  CONST_10  C25   C20  C21  C22     0.00   0.0  0
 QMN  CONST_11  C25   C24  C23  C22     0.00   0.0  0
 QMN  CONST_12  C31   C28  C27  C26     0.00   0.0  0
 QMN  CONST_13  C31   C30  C29  C26     0.00   0.0  0
 QMN  CONST_14  N34   C30  C29  C26   180.00   0.0  0
 QMN  CONST_15  C30   C29  C26  C27     0.00   0.0  0
 QMN  CONST_16  C30   C31  C28  C27     0.00   0.0  0
 QMN  CONST_17  N32   C31  C28  C27   180.00   0.0  0
 QMN  CONST_18  C29   C26  C27  C28     0.00   0.0  0
 QMN  CONST_19  C29   C30  C31  C28     0.00   0.0  0
 QMN  CONST_20  N34   C30  C31  C28   180.00   0.0  0
 QMN  CONST_21  C33   N32  C31  C28   180.00   0.0  0
 QMN  CONST_22  N32   C31  C30  C29   180.00   0.0  0
 QMN  CONST_23  C33   N34  C30  C29   180.00   0.0  0
 QMN  CONST_24  C33   N32  C31  C30     0.00   0.0  0
 QMN  CONST_25  N32   C33  N34  C30     0.00   0.0  0
 QMN  CONST_26  C33   N34  C30  C31     0.00   0.0  0
 QMN  CONST_27  N34   C33  N32  C31     0.00   0.0  0
 QMN  CONST_28  N34   C30  C31  N32     0.00   0.0  0
 QMN  CONST_29  C22   C21  C20  C1    180.00   0.0  0
 QMN  CONST_30  C24   C25  C20  C1    180.00   0.0  0
 QMN  CONST_31  C15   C7   C3   N2      0.00   0.0  0
 QMN  CONST_32  C15   C7   C3   C4    180.00   0.0  0
 QMN  CONST_33  C15   C7   N6   C5    180.00   0.0  0
 QMN  CONST_34  O35   C22  C21  C20   180.00   0.0  0
 QMN  CONST_35  O35   C22  C23  C24   180.00   0.0  0
 QMN  CONST_36  O35   C33  N34  C30   180.00   0.0  0
 QMN  CONST_37  O35   C33  N32  C31   180.00   0.0  0
 QMN  CONST_38  H5    C5   C4   C1      0.00   0.0  0
 QMN  CONST_39  H21   C21  C20  C1      0.00   0.0  0
 QMN  CONST_40  H25   C25  C20  C1      0.00   0.0  0
 QMN  CONST_41  HN6   N6   C7   C3    180.00   0.0  0
 QMN  CONST_42  H24   C24  C25  C20   180.00   0.0  0
 QMN  CONST_43  H23   C23  C22  C21   180.00   0.0  0
 QMN  CONST_44  H28   C28  C27  C26   180.00   0.0  0
 QMN  CONST_45  H29   C29  C26  C27   180.00   0.0  0
 QMN  CONST_46  H26   C26  C27  C28   180.00   0.0  0
 QMN  CONST_47  H27   C27  C26  C29   180.00   0.0  0
 QMN  CONST_48  HN34  N34  C30  C29     0.00   0.0  0
 QMN  Var_01    N2    C9   C8   C1     -2.55  30.0  1
 QMN  Var_02    C12   C13  C8   C1   -175.70  30.0  1
 QMN  Var_03    C11   C10  C9   N2   -153.71  30.0  1
 QMN  Var_04    C8    C9   N2   C3     -4.76  30.0  1
 QMN  Var_05    C9    N2   C3   C4      4.25  30.0  1
 QMN  Var_06    C11   C12  C13  C8    -29.35  30.0  1
 QMN  Var_07    C12   C11  C10  C9    -52.12  30.0  1
 QMN  Var_08    C13   C12  C11  C10    53.84  30.0  1
 QMN  Var_09    N32   C33  O35  C22    -1.96  30.0  2
 QMN  Var_10    O16   C15  C7   C3     -1.36  30.0  2
 QMN  Var_11    C19   C18  O17  C15   178.05  30.0  3
 QMN  Var_12    H19   C19  C18  O17    60.69  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
 QMN  chir_01  C1  C4  C8  C20  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
 QMN  plan-1  C1    0.020
 QMN  plan-1  C20   0.020
 QMN  plan-1  C21   0.020
 QMN  plan-1  C22   0.020
 QMN  plan-1  C23   0.020
 QMN  plan-1  C24   0.020
 QMN  plan-1  C25   0.020
 QMN  plan-1  O35   0.020
 QMN  plan-1  H21   0.020
 QMN  plan-1  H23   0.020
 QMN  plan-1  H24   0.020
 QMN  plan-1  H25   0.020
 QMN  plan-2  C26   0.020
 QMN  plan-2  C27   0.020
 QMN  plan-2  C28   0.020
 QMN  plan-2  C29   0.020
 QMN  plan-2  C30   0.020
 QMN  plan-2  C31   0.020
 QMN  plan-2  N32   0.020
 QMN  plan-2  C33   0.020
 QMN  plan-2  N34   0.020
 QMN  plan-2  O35   0.020
 QMN  plan-2  H27   0.020
 QMN  plan-2  H28   0.020
 QMN  plan-2  H29   0.020
 QMN  plan-2  HN34  0.020
 QMN  plan-2  H26   0.020
 QMN  plan-3  C1    0.020
 QMN  plan-3  N2    0.020
 QMN  plan-3  C3    0.020
 QMN  plan-3  C4    0.020
 QMN  plan-3  C5    0.020
 QMN  plan-3  N6    0.020
 QMN  plan-3  C7    0.020
 QMN  plan-3  C15   0.020
 QMN  plan-3  H5    0.020
 QMN  plan-3  HN6   0.020
 QMN  plan-4  C8    0.020
 QMN  plan-4  C12   0.020
 QMN  plan-4  C13   0.020
 QMN  plan-4  O14   0.020
 QMN  plan-5  N2    0.020
 QMN  plan-5  C3    0.020
 QMN  plan-5  C9    0.020
 QMN  plan-5  HN2   0.020
 QMN  plan-6  C7    0.020
 QMN  plan-6  C15   0.020
 QMN  plan-6  O16   0.020
 QMN  plan-6  O17   0.020

