# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:47:33 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
#
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
 9U7  9U7  1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one  ligand  63  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9U7
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
 9U7  C7   C  CR5   0   0.449   3.1127   0.4638   0.3483
 9U7  C9   C  CR5   0   0.433   1.5382  -0.4582  -0.8776
 9U7  C2   C  C     0   0.519   1.1679   3.2103   2.1187
 9U7  C6   C  CH2   0  -0.512   3.9098   1.4343   1.1456
 9U7  C1   C  CH3   0  -0.805   1.9656   3.8607   3.2249
 9U7  C12  C  CR15  0  -0.179   4.6477  -1.5154   0.3255
 9U7  C14  C  CH2   0  -0.491   4.3792  -2.6933   1.2634
 9U7  C15  C  CH2   0  -0.152   4.0866  -3.8333   0.2988
 9U7  C17  C  CH2   0  -0.140   5.2909  -2.2146  -0.8720
 9U7  C19  C  CH2   0  -0.296   0.6110  -1.2527  -2.9985
 9U7  C20  C  CH2   0  -0.462  -0.3510  -0.5872  -3.9660
 9U7  C21  C  CH2   0  -0.483  -1.7816  -0.8474  -3.5246
 9U7  C22  C  CR6   0   0.053  -1.9684  -0.6042  -2.0488
 9U7  C23  C  CR6   0   0.329  -0.8680  -0.5609  -1.1735
 9U7  C24  C  CR16  0  -0.323  -1.1173  -0.3807   0.1934
 9U7  C25  C  CR16  0  -0.348  -2.4017  -0.2122   0.6730
 9U7  C26  C  CR6   0   0.103  -3.5032  -0.2265  -0.1828
 9U7  C27  C  CR16  0  -0.412  -3.2468  -0.4308  -1.5375
 9U7  C28  C  CR5   0  -0.127  -4.8643  -0.0379   0.3127
 9U7  C29  C  CR15  0  -0.114  -6.0836  -0.2984  -0.3462
 9U7  C32  C  CR15  0   0.000  -5.2673   0.4379   1.5476
 9U7  C34  C  CH2   0  -0.350   1.1811   2.0380  -0.0213
 9U7  C5   C  CH2   0  -0.340   3.3003   2.8185   0.9089
 9U7  C8   C  CR5   0  -0.228   1.8734   0.7243  -0.1875
 9U7  N10  N  N     0  -0.302   2.4952  -1.3619  -0.7592
 9U7  N11  N  NR5   0  -0.362   3.4494  -0.7848  -0.0268
 9U7  N18  N  NT    0  -0.616   0.4198  -0.7123  -1.6627
 9U7  N30  N  N     0  -0.281  -7.1228  -0.0097   0.4148
 9U7  N31  N  NR5   0  -0.265  -6.6109   0.4319   1.5572
 9U7  N4   N  NT    0  -0.450   1.8540   2.7869   1.0297
 9U7  O16  O  O     0  -0.501   4.8292  -3.5520  -0.8782
 9U7  O3   O  O     0  -0.498  -0.0467   3.0907   2.2077
 9U7  H1   H  HCH2  0   0.266   3.8850   1.1822   2.2101
 9U7  H2   H  HCH2  0   0.272   4.9601   1.4462   0.8459
 9U7  H3   H  HCH3  0   0.269   2.4476   4.7789   2.8861
 9U7  H4   H  HCH3  0   0.270   1.2962   4.1093   4.0443
 9U7  H5   H  HCH3  0   0.262   2.7474   3.2033   3.6072
 9U7  H6   H  HCR5  0   0.293   5.3313  -0.7955   0.7721
 9U7  H7   H  HCH2  0   0.257   5.2837  -2.8940   1.8400
 9U7  H8   H  HCH2  0   0.265   3.5677  -2.5056   1.9655
 9U7  H9   H  HCH2  0   0.226   4.3952  -4.8023   0.6975
 9U7  H10  H  HCH2  0   0.209   3.0191  -3.8868   0.0672
 9U7  H11  H  HCH2  0   0.232   5.0419  -1.7223  -1.8150
 9U7  H12  H  HCH2  0   0.224   6.3801  -2.1932  -0.7587
 9U7  H13  H  HCH2  0   0.228   0.4603  -2.3388  -3.0092
 9U7  H14  H  HCH2  0   0.253   1.6428  -1.0698  -3.2937
 9U7  H15  H  HCH2  0   0.234  -0.1466   0.4861  -3.9952
 9U7  H16  H  HCH2  0   0.244  -0.1859  -0.9751  -4.9722
 9U7  H17  H  HCH2  0   0.251  -2.4785  -0.2267  -4.0917
 9U7  H18  H  HCH2  0   0.246  -2.0467  -1.8848  -3.7528
 9U7  H19  H  HCR6  0   0.270  -0.2964  -0.3802   0.8984
 9U7  H20  H  HCR6  0   0.241  -2.5407  -0.0846   1.7397
 9U7  H21  H  HCR6  0   0.237  -4.0727  -0.4451  -2.2407
 9U7  H22  H  HCR5  0   0.254  -6.2367  -0.6969  -1.3383
 9U7  H23  H  HCR5  0   0.287  -4.7011   0.7825   2.3986
 9U7  H24  H  HCH3  0   0.258  -7.9540   1.8301   2.3484
 9U7  H25  H  HCH3  0   0.261  -8.2493   0.1426   2.8082
 9U7  H26  H  HCH3  0   0.258  -6.8937   1.0296   3.5182
 9U7  H27  H  HCH2  0   0.258   1.2025   2.6156  -0.9524
 9U7  H28  H  HCH2  0   0.279   0.1355   1.9121   0.2515
 9U7  H29  H  HCH2  0   0.285   3.7293   3.5451   1.5922
 9U7  H30  H  HCH2  0   0.269   3.5473   3.1544  -0.1015
 9U7  C33  C  CH3   0  -0.508  -7.4800   0.8866   2.6153

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
 9U7  C15  C14  single    1.522  0.020  1.522
 9U7  C15  O16  single    1.420  0.020  1.420
 9U7  C14  C12  single    1.529  0.020  1.529
 9U7  O16  C17  single    1.415  0.020  1.415
 9U7  C17  C12  single    1.529  0.020  1.529
 9U7  C12  N11  single    1.447  0.020  1.447
 9U7  C6   C7   single    1.488  0.020  1.488
 9U7  C6   C5   single    1.531  0.020  1.531
 9U7  N11  C7   aromatic  1.347  0.020  1.347
 9U7  N11  N10  aromatic  1.334  0.020  1.334
 9U7  C7   C8   aromatic  1.375  0.020  1.375
 9U7  C5   N4   single    1.452  0.020  1.452
 9U7  N10  C9   aromatic  1.322  0.020  1.322
 9U7  O3   C2   double    1.224  0.020  1.224
 9U7  C8   C9   aromatic  1.410  0.020  1.410
 9U7  C8   C34  single    1.494  0.020  1.494
 9U7  N4   C2   single    1.355  0.020  1.355
 9U7  N4   C34  single    1.455  0.020  1.455
 9U7  C9   N18  single    1.390  0.020  1.390
 9U7  C2   C1   single    1.511  0.020  1.511
 9U7  C24  C25  aromatic  1.381  0.020  1.381
 9U7  C24  C23  aromatic  1.401  0.020  1.401
 9U7  N18  C23  single    1.386  0.020  1.386
 9U7  N18  C19  single    1.454  0.020  1.454
 9U7  C25  C26  aromatic  1.395  0.020  1.395
 9U7  C23  C22  aromatic  1.407  0.020  1.407
 9U7  C19  C20  single    1.518  0.020  1.518
 9U7  C26  C28  single    1.461  0.020  1.461
 9U7  C26  C27  aromatic  1.394  0.020  1.394
 9U7  C32  C28  aromatic  1.383  0.020  1.383
 9U7  C32  N31  aromatic  1.344  0.020  1.344
 9U7  C20  C21  single    1.520  0.020  1.520
 9U7  C22  C27  aromatic  1.388  0.020  1.388
 9U7  C22  C21  single    1.507  0.020  1.507
 9U7  C28  C29  aromatic  1.410  0.020  1.410
 9U7  C33  N31  single    1.443  0.020  1.443
 9U7  N31  N30  aromatic  1.327  0.020  1.327
 9U7  C29  N30  aromatic  1.320  0.020  1.320
 9U7  C6   H1   single    0.970  0.020  1.090
 9U7  C6   H2   single    0.970  0.020  1.090
 9U7  C1   H3   single    0.970  0.020  1.090
 9U7  C1   H4   single    0.970  0.020  1.090
 9U7  C1   H5   single    0.970  0.020  1.090
 9U7  C12  H6   single    0.970  0.020  1.090
 9U7  C14  H7   single    0.970  0.020  1.090
 9U7  C14  H8   single    0.970  0.020  1.090
 9U7  C15  H9   single    0.970  0.020  1.090
 9U7  C15  H10  single    0.970  0.020  1.090
 9U7  C17  H11  single    0.970  0.020  1.090
 9U7  C17  H12  single    0.970  0.020  1.090
 9U7  C19  H13  single    0.970  0.020  1.090
 9U7  C19  H14  single    0.970  0.020  1.090
 9U7  C20  H15  single    0.970  0.020  1.090
 9U7  C20  H16  single    0.970  0.020  1.090
 9U7  C21  H17  single    0.970  0.020  1.090
 9U7  C21  H18  single    0.970  0.020  1.090
 9U7  C24  H19  single    0.930  0.020  1.080
 9U7  C25  H20  single    0.930  0.020  1.080
 9U7  C27  H21  single    0.930  0.020  1.080
 9U7  C29  H22  single    0.930  0.020  1.080
 9U7  C32  H23  single    0.930  0.020  1.080
 9U7  C33  H24  single    0.970  0.020  1.090
 9U7  C33  H25  single    0.970  0.020  1.090
 9U7  C33  H26  single    0.970  0.020  1.090
 9U7  C34  H27  single    0.970  0.020  1.090
 9U7  C34  H28  single    0.970  0.020  1.090
 9U7  C5   H29  single    0.970  0.020  1.090
 9U7  C5   H30  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
 9U7  N11  C7   C8   107.01  3.000
 9U7  C8   C7   C6   124.62  3.000
 9U7  N11  C7   C6   128.34  3.000
 9U7  N18  C9   N10  120.55  3.000
 9U7  N18  C9   C8   128.41  3.000
 9U7  N10  C9   C8   110.95  3.000
 9U7  O3   C2   N4   122.04  3.000
 9U7  N4   C2   C1   117.11  3.000
 9U7  O3   C2   C1   120.85  3.000
 9U7  H2   C6   H1   106.93  3.000
 9U7  H2   C6   C5   109.30  3.000
 9U7  H1   C6   C5   110.47  3.000
 9U7  H2   C6   C7   112.04  3.000
 9U7  H1   C6   C7   111.04  3.000
 9U7  C5   C6   C7   107.08  3.000
 9U7  H5   C1   H4   108.37  3.000
 9U7  H5   C1   H3   107.43  3.000
 9U7  H4   C1   H3   108.29  3.000
 9U7  H5   C1   C2   112.06  3.000
 9U7  H4   C1   C2   108.98  3.000
 9U7  H3   C1   C2   111.60  3.000
 9U7  H6   C12  N11  106.62  3.000
 9U7  H6   C12  C17  111.08  3.000
 9U7  N11  C12  C17  112.87  3.000
 9U7  H6   C12  C14  111.59  3.000
 9U7  N11  C12  C14  113.13  3.000
 9U7  C17  C12  C14  101.66  3.000
 9U7  H8   C14  H7   107.98  3.000
 9U7  H8   C14  C15  113.23  3.000
 9U7  H7   C14  C15  110.89  3.000
 9U7  H8   C14  C12  113.16  3.000
 9U7  H7   C14  C12  108.67  3.000
 9U7  C15  C14  C12  102.83  3.000
 9U7  H10  C15  H9   108.04  3.000
 9U7  H10  C15  O16  110.16  3.000
 9U7  H9   C15  O16  109.30  3.000
 9U7  H10  C15  C14  111.01  3.000
 9U7  H9   C15  C14  112.27  3.000
 9U7  O16  C15  C14  106.05  3.000
 9U7  H12  C17  H11  107.89  3.000
 9U7  H12  C17  O16  110.08  3.000
 9U7  H11  C17  O16  110.35  3.000
 9U7  H12  C17  C12  109.18  3.000
 9U7  H11  C17  C12  111.97  3.000
 9U7  O16  C17  C12  107.36  3.000
 9U7  H14  C19  H13  107.10  3.000
 9U7  H14  C19  N18  108.14  3.000
 9U7  H13  C19  N18  111.04  3.000
 9U7  H14  C19  C20  110.74  3.000
 9U7  H13  C19  C20  109.93  3.000
 9U7  N18  C19  C20  109.84  3.000
 9U7  H16  C20  H15  107.23  3.000
 9U7  H16  C20  C21  110.46  3.000
 9U7  H15  C20  C21  110.61  3.000
 9U7  H16  C20  C19  109.64  3.000
 9U7  H15  C20  C19  109.21  3.000
 9U7  C21  C20  C19  109.65  3.000
 9U7  H18  C21  H17  106.01  3.000
 9U7  H18  C21  C22  109.09  3.000
 9U7  H17  C21  C22  109.74  3.000
 9U7  H18  C21  C20  109.25  3.000
 9U7  H17  C21  C20  110.65  3.000
 9U7  C22  C21  C20  111.93  3.000
 9U7  C27  C22  C23  119.18  3.000
 9U7  C27  C22  C21  119.67  3.000
 9U7  C23  C22  C21  121.15  3.000
 9U7  N18  C23  C24  121.59  3.000
 9U7  N18  C23  C22  120.26  3.000
 9U7  C24  C23  C22  118.15  3.000
 9U7  H19  C24  C25  118.63  3.000
 9U7  H19  C24  C23  120.04  3.000
 9U7  C25  C24  C23  121.33  3.000
 9U7  H20  C25  C26  120.27  3.000
 9U7  H20  C25  C24  118.40  3.000
 9U7  C26  C25  C24  121.33  3.000
 9U7  C28  C26  C27  121.33  3.000
 9U7  C27  C26  C25  116.91  3.000
 9U7  C28  C26  C25  121.76  3.000
 9U7  H21  C27  C26  119.47  3.000
 9U7  H21  C27  C22  117.44  3.000
 9U7  C26  C27  C22  123.09  3.000
 9U7  C32  C28  C29  103.22  3.000
 9U7  C29  C28  C26  128.56  3.000
 9U7  C32  C28  C26  128.22  3.000
 9U7  H22  C29  N30  119.91  3.000
 9U7  H22  C29  C28  128.31  3.000
 9U7  N30  C29  C28  111.77  3.000
 9U7  H23  C32  N31  121.37  3.000
 9U7  H23  C32  C28  131.40  3.000
 9U7  N31  C32  C28  107.23  3.000
 9U7  H28  C34  H27  107.03  3.000
 9U7  H28  C34  N4   108.83  3.000
 9U7  H27  C34  N4   109.47  3.000
 9U7  H28  C34  C8   111.80  3.000
 9U7  H27  C34  C8   111.09  3.000
 9U7  N4   C34  C8   108.57  3.000
 9U7  H30  C5   H29  106.67  3.000
 9U7  H30  C5   N4   107.98  3.000
 9U7  H29  C5   N4   110.85  3.000
 9U7  H30  C5   C6   109.32  3.000
 9U7  H29  C5   C6   110.52  3.000
 9U7  N4   C5   C6   111.35  3.000
 9U7  C34  C8   C9   132.99  3.000
 9U7  C34  C8   C7   122.74  3.000
 9U7  C9   C8   C7   104.25  3.000
 9U7  N11  N10  C9   105.75  3.000
 9U7  N10  N11  C12  120.50  3.000
 9U7  N10  N11  C7   112.04  3.000
 9U7  C12  N11  C7   127.40  3.000
 9U7  C23  N18  C19  119.16  3.000
 9U7  C19  N18  C9   118.77  3.000
 9U7  C23  N18  C9   121.89  3.000
 9U7  N31  N30  C29  105.38  3.000
 9U7  N30  N31  C33  120.24  3.000
 9U7  N30  N31  C32  112.39  3.000
 9U7  C33  N31  C32  127.32  3.000
 9U7  C5   N4   C34  114.32  3.000
 9U7  C34  N4   C2   120.47  3.000
 9U7  C5   N4   C2   124.37  3.000
 9U7  C17  O16  C15  110.75  3.000
 9U7  H26  C33  H25  108.94  3.000
 9U7  H26  C33  H24  108.94  3.000
 9U7  H25  C33  H24  109.17  3.000
 9U7  H26  C33  N31  109.03  3.000
 9U7  H25  C33  N31  109.91  3.000
 9U7  H24  C33  N31  110.82  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
 9U7  CONST_01  C9   N10  N11  C7      0.00   0.0  0
 9U7  CONST_02  N10  C9   C8   C7      0.00   0.0  0
 9U7  CONST_03  N11  C7   C8   C9      0.00   0.0  0
 9U7  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 9U7  CONST_05  C25  C26  C27  C22     0.00   0.0  0
 9U7  CONST_06  C28  C26  C27  C22   180.00   0.0  0
 9U7  CONST_07  C26  C25  C24  C23     0.00   0.0  0
 9U7  CONST_08  C26  C27  C22  C23     0.00   0.0  0
 9U7  CONST_09  C28  C26  C25  C24   180.00   0.0  0
 9U7  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 9U7  CONST_11  C27  C22  C23  C24     0.00   0.0  0
 9U7  CONST_12  C32  C28  C26  C25     0.00   0.0  0
 9U7  CONST_13  C29  C28  C26  C25   180.00   0.0  0
 9U7  CONST_14  N31  C32  C28  C26   180.00   0.0  0
 9U7  CONST_15  N30  C29  C28  C26   180.00   0.0  0
 9U7  CONST_16  C32  C28  C26  C27   180.00   0.0  0
 9U7  CONST_17  C29  C28  C26  C27     0.00   0.0  0
 9U7  CONST_18  N30  N31  C32  C28     0.00   0.0  0
 9U7  CONST_19  N31  N30  C29  C28     0.00   0.0  0
 9U7  CONST_20  N31  C32  C28  C29     0.00   0.0  0
 9U7  CONST_21  C32  N31  N30  C29     0.00   0.0  0
 9U7  CONST_22  N30  C29  C28  C32     0.00   0.0  0
 9U7  CONST_23  N10  N11  C7   C8      0.00   0.0  0
 9U7  CONST_24  N11  N10  C9   C8      0.00   0.0  0
 9U7  CONST_25  N18  C9   C8   C7    180.00   0.0  0
 9U7  CONST_26  C12  N11  N10  C9    180.00   0.0  0
 9U7  CONST_27  C12  N11  C7   C6      0.00   0.0  0
 9U7  CONST_28  C8   C7   N11  C12   180.00   0.0  0
 9U7  CONST_29  N18  C9   C8   C34     0.00   0.0  0
 9U7  CONST_30  N18  C9   N10  N11   180.00   0.0  0
 9U7  CONST_31  C33  N31  C32  C28   180.00   0.0  0
 9U7  CONST_32  C33  N31  N30  C29   180.00   0.0  0
 9U7  CONST_33  H21  C27  C22  C21     0.00   0.0  0
 9U7  CONST_34  H19  C24  C23  C22   180.00   0.0  0
 9U7  CONST_35  H20  C25  C24  C23   180.00   0.0  0
 9U7  CONST_36  H23  C32  C28  C26     0.00   0.0  0
 9U7  CONST_37  H22  C29  C28  C26     0.00   0.0  0
 9U7  CONST_38  C5   N4   C2   C1      0.00   0.0  0
 9U7  CONST_39  C34  N4   C2   C1    180.00   0.0  0
 9U7  CONST_40  O3   C2   N4   C34     0.00   0.0  0
 9U7  CONST_41  O3   C2   N4   C5    180.00   0.0  0
 9U7  Var_01    N4   C5   C6   C7     46.71  30.0  1
 9U7  Var_02    N4   C34  C8   C7    -14.24  30.0  1
 9U7  Var_03    C24  C23  N18  C9    -11.73  30.0  1
 9U7  Var_04    C20  C19  N18  C9   -139.44  30.0  1
 9U7  Var_05    C34  N4   C5   C6    -67.89  30.0  1
 9U7  Var_06    O16  C15  C14  C12    29.68  30.0  1
 9U7  Var_07    N10  C9   N18  C19   -47.33  30.0  2
 9U7  Var_08    C22  C21  C20  C19    46.58  30.0  1
 9U7  Var_09    C23  C22  C21  C20   -18.22  30.0  1
 9U7  Var_10    N18  C19  C20  C21   -60.12  30.0  1
 9U7  Var_11    N11  C7   C6   C5    161.92  30.0  1
 9U7  Var_12    C8   C34  N4   C5     47.57  30.0  1
 9U7  Var_13    H11  C17  O16  C15  -129.89  30.0  1
 9U7  Var_14    H24  C33  N31  C32   106.73  30.0  2
 9U7  Var_15    H3   C1   C2   N4     62.82  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
 9U7  chir_01  C12  C14  C17  N11  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
 9U7  plan-1  C26  0.020
 9U7  plan-1  C28  0.020
 9U7  plan-1  C29  0.020
 9U7  plan-1  C32  0.020
 9U7  plan-1  N30  0.020
 9U7  plan-1  N31  0.020
 9U7  plan-1  H22  0.020
 9U7  plan-1  H23  0.020
 9U7  plan-1  C33  0.020
 9U7  plan-2  C7   0.020
 9U7  plan-2  C9   0.020
 9U7  plan-2  C6   0.020
 9U7  plan-2  C12  0.020
 9U7  plan-2  C34  0.020
 9U7  plan-2  C8   0.020
 9U7  plan-2  N10  0.020
 9U7  plan-2  N11  0.020
 9U7  plan-2  N18  0.020
 9U7  plan-3  C21  0.020
 9U7  plan-3  C22  0.020
 9U7  plan-3  C23  0.020
 9U7  plan-3  C24  0.020
 9U7  plan-3  C25  0.020
 9U7  plan-3  C26  0.020
 9U7  plan-3  C27  0.020
 9U7  plan-3  C28  0.020
 9U7  plan-3  N18  0.020
 9U7  plan-3  H19  0.020
 9U7  plan-3  H20  0.020
 9U7  plan-3  H21  0.020
 9U7  plan-4  C2   0.020
 9U7  plan-4  C1   0.020
 9U7  plan-4  C34  0.020
 9U7  plan-4  C5   0.020
 9U7  plan-4  N4   0.020
 9U7  plan-4  O3   0.020

