# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 13:18:26 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(C)C(=O)c1[nH]nc2cc(O)c(cc12)C(=O)N(C)c3ccc(cc3)N4CCOCC4
#
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
 70Z  70Z  ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide  ligand  65  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_70Z
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
 70Z  C1   C  C     0   0.543   0.4811  -1.8681   0.2063
 70Z  C7   C  CR6   0   0.361  -1.2890  -3.6452   0.3140
 70Z  C9   C  CR56  0   0.274  -3.6030  -3.0796   0.4295
 70Z  C10  C  CR56  0  -0.118  -3.2791  -1.6959   0.4048
 70Z  C11  C  CR5   0   0.290  -4.5141  -1.0495   0.5140
 70Z  C14  C  C     0   0.486  -4.9240   0.3659   0.6922
 70Z  C16  C  CR6   0   0.279   2.2227  -0.3593  -0.3593
 70Z  C19  C  CR16  0  -0.368   3.8103   1.0634   0.7645
 70Z  C20  C  CR16  0  -0.345   4.5379  -0.3564  -1.0226
 70Z  C21  C  CR16  0  -0.254   2.5178   0.5851   0.6078
 70Z  N23  N  NT    0  -0.524   6.1687   1.0241   0.1333
 70Z  C30  C  CH2   0  -0.303  -4.6200   2.6933   0.1470
 70Z  C31  C  CH2   0  -0.422  -5.9101   3.2122  -0.4773
 70Z  C32  C  CH2   0  -0.425  -6.0721   4.7131  -0.2698
 70Z  C33  C  CH3   0  -0.549  -3.7094   0.9935  -1.3735
 70Z  C34  C  CH3   0  -0.662  -7.3688   5.2482  -0.8606
 70Z  N2   N  NT    0  -0.550   0.8830  -0.8154  -0.5317
 70Z  O3   O  O     0  -0.509   1.2842  -2.5278   0.8715
 70Z  C4   C  CR6   0  -0.203  -0.9581  -2.2427   0.2335
 70Z  C5   C  CR16  0  -0.333  -1.9394  -1.2880   0.3151
 70Z  C6   C  CR16  0  -0.414  -2.5920  -4.0605   0.3846
 70Z  N12  N  NR15  0  -0.455  -5.4118  -2.0337   0.6040
 70Z  N13  N  N     0  -0.301  -4.9216  -3.2603   0.5425
 70Z  O15  O  O     0  -0.482  -5.7162   0.6395   1.5857
 70Z  C17  C  CR16  0  -0.255   3.2466  -0.8234  -1.1749
 70Z  C18  C  CR6   0   0.387   4.8591   0.5979  -0.0412
 70Z  N24  N  NT    0  -0.450  -4.3671   1.2832  -0.1145
 70Z  C25  C  CH2   0  -0.328   6.4465   1.9968   1.1730
 70Z  C26  C  CH2   0  -0.184   7.9371   2.0568   1.4526
 70Z  O27  O  O2    0  -0.481   8.6855   2.3278   0.2912
 70Z  C28  C  CH2   0  -0.188   8.4529   1.3308  -0.6761
 70Z  C29  C  CH2   0  -0.322   6.9872   1.2441  -1.0522
 70Z  H1   H  HCR6  0   0.272   3.9793   1.8154   1.5213
 70Z  H2   H  HCR6  0   0.267   5.3033  -0.7668  -1.6666
 70Z  H3   H  HCR6  0   0.259   1.7306   0.9692   1.2449
 70Z  H4   H  HCH3  0   0.254  -0.2119   0.8117  -1.3290
 70Z  H5   H  HCH3  0   0.272   0.7890  -0.0815  -2.4745
 70Z  H6   H  HCH3  0   0.266  -0.7151  -0.7882  -1.9079
 70Z  H7   H  HCH2  0   0.250  -3.7655   3.2474  -0.2487
 70Z  H8   H  HCH2  0   0.253  -4.6311   2.8589   1.2244
 70Z  H9   H  HCH2  0   0.221  -5.9192   2.9915  -1.5496
 70Z  H10  H  HCH2  0   0.228  -6.7623   2.6856  -0.0407
 70Z  H11  H  HCH2  0   0.218  -6.0385   4.9383   0.8005
 70Z  H12  H  HCH2  0   0.217  -5.2214   5.2354  -0.7177
 70Z  H13  H  HCH3  0   0.245  -2.6556   1.2727  -1.3407
 70Z  H14  H  HCH3  0   0.268  -3.7879  -0.0569  -1.6363
 70Z  H15  H  HCH3  0   0.267  -4.1826   1.5653  -2.1723
 70Z  H16  H  HCH3  0   0.218  -7.4161   5.0698  -1.9364
 70Z  H17  H  HCH3  0   0.218  -8.2367   4.7650  -0.4085
 70Z  H18  H  HCH3  0   0.229  -7.4667   6.3222  -0.7000
 70Z  H19  H  HCR6  0   0.280  -1.6845  -0.2365   0.3348
 70Z  H20  H  HCR6  0   0.267  -2.8313  -5.1145   0.4445
 70Z  H21  H  HOH1  0   0.473   0.5208  -4.1398   0.5495
 70Z  H22  H  HNR5  0   0.434  -6.4109  -1.9095   0.6946
 70Z  H23  H  HCR6  0   0.261   3.0400  -1.5664  -1.9356
 70Z  H24  H  HCH2  0   0.223   6.0722   2.9962   0.9045
 70Z  H25  H  HCH2  0   0.257   5.9554   1.7013   2.1008
 70Z  H26  H  HCH2  0   0.244   8.1397   2.8516   2.1717
 70Z  H27  H  HCH2  0   0.206   8.2571   1.1051   1.9000
 70Z  H28  H  HCH2  0   0.243   9.0412   1.5812  -1.5597
 70Z  H29  H  HCH2  0   0.207   8.7909   0.3522  -0.3073
 70Z  H30  H  HCH2  0   0.260   6.8759   0.4215  -1.7544
 70Z  H31  H  HCH2  0   0.226   6.6779   2.1634  -1.5697
 70Z  O8   O  OH1   0  -0.641  -0.3186  -4.5727   0.3047
 70Z  C22  C  CH3   0  -0.559   0.1359  -0.1839  -1.6090

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
 70Z  C22  N2   single    1.455  0.020  1.455
 70Z  O3   C1   double    1.234  0.020  1.234
 70Z  N2   C1   single    1.347  0.020  1.347
 70Z  N2   C16  single    1.426  0.020  1.426
 70Z  C1   C4   single    1.487  0.020  1.487
 70Z  C34  C32  single    1.522  0.020  1.522
 70Z  C17  C16  aromatic  1.389  0.020  1.389
 70Z  C17  C20  aromatic  1.382  0.020  1.382
 70Z  C16  C21  aromatic  1.384  0.020  1.384
 70Z  C32  C31  single    1.524  0.020  1.524
 70Z  C4   C5   aromatic  1.371  0.020  1.371
 70Z  C4   C7   aromatic  1.443  0.020  1.443
 70Z  C31  C30  single    1.524  0.020  1.524
 70Z  O8   C7   single    1.342  0.020  1.342
 70Z  C20  C18  aromatic  1.406  0.020  1.406
 70Z  C5   C10  aromatic  1.403  0.020  1.403
 70Z  C21  C19  aromatic  1.387  0.020  1.387
 70Z  C7   C6   aromatic  1.369  0.020  1.369
 70Z  C18  C19  aromatic  1.402  0.020  1.402
 70Z  C18  N23  single    1.388  0.020  1.388
 70Z  C33  N24  single    1.450  0.020  1.450
 70Z  C30  N24  single    1.456  0.020  1.456
 70Z  C29  N23  single    1.457  0.020  1.457
 70Z  C29  C28  single    1.516  0.020  1.516
 70Z  N24  C14  single    1.343  0.020  1.343
 70Z  C10  C9   aromatic  1.421  0.020  1.421
 70Z  C10  C11  aromatic  1.398  0.020  1.398
 70Z  C6   C9   aromatic  1.409  0.020  1.409
 70Z  N23  C25  single    1.451  0.020  1.451
 70Z  C14  C11  single    1.484  0.020  1.484
 70Z  C14  O15  double    1.225  0.020  1.225
 70Z  C9   N13  aromatic  1.336  0.020  1.336
 70Z  C11  N12  aromatic  1.335  0.020  1.335
 70Z  C28  O27  single    1.408  0.020  1.408
 70Z  C25  C26  single    1.518  0.020  1.518
 70Z  N13  N12  aromatic  1.322  0.020  1.322
 70Z  O27  C26  single    1.408  0.020  1.408
 70Z  C19  H1   single    0.930  0.020  1.080
 70Z  C20  H2   single    0.930  0.020  1.080
 70Z  C21  H3   single    0.930  0.020  1.080
 70Z  C22  H4   single    0.970  0.020  1.090
 70Z  C22  H5   single    0.970  0.020  1.090
 70Z  C22  H6   single    0.970  0.020  1.090
 70Z  C30  H7   single    0.970  0.020  1.090
 70Z  C30  H8   single    0.970  0.020  1.090
 70Z  C31  H9   single    0.970  0.020  1.090
 70Z  C31  H10  single    0.970  0.020  1.090
 70Z  C32  H11  single    0.970  0.020  1.090
 70Z  C32  H12  single    0.970  0.020  1.090
 70Z  C33  H13  single    0.970  0.020  1.090
 70Z  C33  H14  single    0.970  0.020  1.090
 70Z  C33  H15  single    0.970  0.020  1.090
 70Z  C34  H16  single    0.970  0.020  1.090
 70Z  C34  H17  single    0.970  0.020  1.090
 70Z  C34  H18  single    0.970  0.020  1.090
 70Z  C5   H19  single    0.930  0.020  1.080
 70Z  C6   H20  single    0.930  0.020  1.080
 70Z  O8   H21  single    0.850  0.020  0.980
 70Z  N12  H22  single    0.860  0.020  1.020
 70Z  C17  H23  single    0.930  0.020  1.080
 70Z  C25  H24  single    0.970  0.020  1.090
 70Z  C25  H25  single    0.970  0.020  1.090
 70Z  C26  H26  single    0.970  0.020  1.090
 70Z  C26  H27  single    0.970  0.020  1.090
 70Z  C28  H28  single    0.970  0.020  1.090
 70Z  C28  H29  single    0.970  0.020  1.090
 70Z  C29  H30  single    0.970  0.020  1.090
 70Z  C29  H31  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
 70Z  C4   C1   O3   119.03  3.000
 70Z  C4   C1   N2   119.70  3.000
 70Z  O3   C1   N2   121.26  3.000
 70Z  O8   C7   C6   118.59  3.000
 70Z  C6   C7   C4   121.05  3.000
 70Z  O8   C7   C4   120.36  3.000
 70Z  N13  C9   C6   128.08  3.000
 70Z  N13  C9   C10  110.99  3.000
 70Z  C6   C9   C10  120.90  3.000
 70Z  C5   C10  C11  135.55  3.000
 70Z  C11  C10  C9   104.32  3.000
 70Z  C5   C10  C9   120.11  3.000
 70Z  N12  C11  C14  120.61  3.000
 70Z  N12  C11  C10  104.97  3.000
 70Z  C14  C11  C10  133.96  3.000
 70Z  N24  C14  O15  123.63  3.000
 70Z  O15  C14  C11  118.63  3.000
 70Z  N24  C14  C11  117.70  3.000
 70Z  C17  C16  N2   120.99  3.000
 70Z  C17  C16  C21  118.78  3.000
 70Z  N2   C16  C21  120.21  3.000
 70Z  H1   C19  C18  121.11  3.000
 70Z  H1   C19  C21  117.71  3.000
 70Z  C18  C19  C21  121.17  3.000
 70Z  H2   C20  C18  120.77  3.000
 70Z  H2   C20  C17  117.89  3.000
 70Z  C18  C20  C17  121.32  3.000
 70Z  H3   C21  C19  119.24  3.000
 70Z  H3   C21  C16  119.89  3.000
 70Z  C19  C21  C16  120.87  3.000
 70Z  C29  N23  C25  111.98  3.000
 70Z  C25  N23  C18  118.47  3.000
 70Z  C29  N23  C18  118.29  3.000
 70Z  H8   C30  H7   106.79  3.000
 70Z  H8   C30  N24  109.05  3.000
 70Z  H7   C30  N24  106.87  3.000
 70Z  H8   C30  C31  110.15  3.000
 70Z  H7   C30  C31  109.93  3.000
 70Z  N24  C30  C31  113.77  3.000
 70Z  H10  C31  H9   106.72  3.000
 70Z  H10  C31  C32  109.71  3.000
 70Z  H9   C31  C32  109.33  3.000
 70Z  H10  C31  C30  109.41  3.000
 70Z  H9   C31  C30  109.85  3.000
 70Z  C32  C31  C30  111.69  3.000
 70Z  H12  C32  H11  106.15  3.000
 70Z  H12  C32  C34  109.62  3.000
 70Z  H11  C32  C34  109.49  3.000
 70Z  H12  C32  C31  109.38  3.000
 70Z  H11  C32  C31  109.42  3.000
 70Z  C34  C32  C31  112.58  3.000
 70Z  H15  C33  H14  107.38  3.000
 70Z  H15  C33  H13  107.88  3.000
 70Z  H14  C33  H13  108.95  3.000
 70Z  H15  C33  N24  109.54  3.000
 70Z  H14  C33  N24  111.77  3.000
 70Z  H13  C33  N24  111.17  3.000
 70Z  H18  C34  H17  107.68  3.000
 70Z  H18  C34  H16  107.59  3.000
 70Z  H17  C34  H16  107.55  3.000
 70Z  H18  C34  C32  111.44  3.000
 70Z  H17  C34  C32  111.17  3.000
 70Z  H16  C34  C32  111.22  3.000
 70Z  C22  N2   C16  115.67  3.000
 70Z  C16  N2   C1   117.65  3.000
 70Z  C22  N2   C1   126.27  3.000
 70Z  C5   C4   C7   120.60  3.000
 70Z  C7   C4   C1   117.88  3.000
 70Z  C5   C4   C1   121.21  3.000
 70Z  H19  C5   C4   120.59  3.000
 70Z  H19  C5   C10  120.41  3.000
 70Z  C4   C5   C10  118.99  3.000
 70Z  H20  C6   C9   121.15  3.000
 70Z  H20  C6   C7   120.56  3.000
 70Z  C9   C6   C7   118.24  3.000
 70Z  H22  N12  N13  118.98  3.000
 70Z  H22  N12  C11  125.46  3.000
 70Z  N13  N12  C11  115.55  3.000
 70Z  N12  N13  C9   104.15  3.000
 70Z  H23  C17  C20  119.18  3.000
 70Z  H23  C17  C16  120.07  3.000
 70Z  C20  C17  C16  120.76  3.000
 70Z  N23  C18  C20  120.77  3.000
 70Z  N23  C18  C19  122.11  3.000
 70Z  C20  C18  C19  117.10  3.000
 70Z  C33  N24  C30  115.36  3.000
 70Z  C30  N24  C14  118.79  3.000
 70Z  C33  N24  C14  125.00  3.000
 70Z  H25  C25  H24  107.49  3.000
 70Z  H25  C25  C26  107.23  3.000
 70Z  H24  C25  C26  110.07  3.000
 70Z  H25  C25  N23  109.99  3.000
 70Z  H24  C25  N23  111.65  3.000
 70Z  C26  C25  N23  110.28  3.000
 70Z  H27  C26  H26  107.96  3.000
 70Z  H27  C26  O27  110.35  3.000
 70Z  H26  C26  O27  107.75  3.000
 70Z  H27  C26  C25  109.06  3.000
 70Z  H26  C26  C25  109.43  3.000
 70Z  O27  C26  C25  112.19  3.000
 70Z  C28  O27  C26  110.03  3.000
 70Z  H29  C28  H28  108.08  3.000
 70Z  H29  C28  C29  109.25  3.000
 70Z  H28  C28  C29  109.49  3.000
 70Z  H29  C28  O27  110.43  3.000
 70Z  H28  C28  O27  107.75  3.000
 70Z  C29  C28  O27  111.75  3.000
 70Z  H31  C29  H30  107.45  3.000
 70Z  H31  C29  C28  109.94  3.000
 70Z  H30  C29  C28  107.61  3.000
 70Z  H31  C29  N23  110.56  3.000
 70Z  H30  C29  N23  110.71  3.000
 70Z  C28  C29  N23  110.48  3.000
 70Z  H21  O8   C7   108.27  3.000
 70Z  H6   C22  H5   107.67  3.000
 70Z  H6   C22  H4   109.19  3.000
 70Z  H5   C22  H4   108.01  3.000
 70Z  H6   C22  N2   111.39  3.000
 70Z  H5   C22  N2   108.74  3.000
 70Z  H4   C22  N2   111.70  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
 70Z  CONST_01  C10  C5   C4   C7      0.00   0.0  0
 70Z  CONST_02  C10  C9   C6   C7      0.00   0.0  0
 70Z  CONST_03  N13  C9   C6   C7    180.00   0.0  0
 70Z  CONST_04  C4   C5   C10  C9      0.00   0.0  0
 70Z  CONST_05  N12  C11  C10  C9      0.00   0.0  0
 70Z  CONST_06  C4   C7   C6   C9      0.00   0.0  0
 70Z  CONST_07  C11  N12  N13  C9      0.00   0.0  0
 70Z  CONST_08  N12  N13  C9   C10     0.00   0.0  0
 70Z  CONST_09  N13  N12  C11  C10     0.00   0.0  0
 70Z  CONST_10  C4   C5   C10  C11   180.00   0.0  0
 70Z  CONST_11  C6   C9   C10  C11   180.00   0.0  0
 70Z  CONST_12  N13  C9   C10  C11     0.00   0.0  0
 70Z  CONST_13  C18  C20  C17  C16     0.00   0.0  0
 70Z  CONST_14  C18  C19  C21  C16     0.00   0.0  0
 70Z  CONST_15  C17  C16  C21  C19     0.00   0.0  0
 70Z  CONST_16  C17  C20  C18  C19     0.00   0.0  0
 70Z  CONST_17  C21  C16  C17  C20     0.00   0.0  0
 70Z  CONST_18  C21  C19  C18  C20     0.00   0.0  0
 70Z  CONST_19  C6   C7   C4   C5      0.00   0.0  0
 70Z  CONST_20  C6   C9   C10  C5      0.00   0.0  0
 70Z  CONST_21  N13  C9   C10  C5    180.00   0.0  0
 70Z  CONST_22  N12  C11  C10  C5    180.00   0.0  0
 70Z  CONST_23  N12  N13  C9   C6    180.00   0.0  0
 70Z  CONST_24  N23  C18  C19  C21   180.00   0.0  0
 70Z  CONST_25  C17  C20  C18  N23   180.00   0.0  0
 70Z  CONST_26  C10  C5   C4   C1    180.00   0.0  0
 70Z  CONST_27  C6   C7   C4   C1    180.00   0.0  0
 70Z  CONST_28  C14  C11  C10  C9    180.00   0.0  0
 70Z  CONST_29  O8   C7   C6   C9    180.00   0.0  0
 70Z  CONST_30  C5   C10  C11  C14     0.00   0.0  0
 70Z  CONST_31  N13  N12  C11  C14   180.00   0.0  0
 70Z  CONST_32  N2   C16  C21  C19   180.00   0.0  0
 70Z  CONST_33  N2   C16  C17  C20   180.00   0.0  0
 70Z  CONST_34  O8   C7   C4   C5    180.00   0.0  0
 70Z  CONST_35  H19  C5   C4   C7    180.00   0.0  0
 70Z  CONST_36  H22  N12  N13  C9    180.00   0.0  0
 70Z  CONST_37  H20  C6   C9   C10   180.00   0.0  0
 70Z  CONST_38  H2   C20  C17  C16   180.00   0.0  0
 70Z  CONST_39  H1   C19  C21  C16   180.00   0.0  0
 70Z  CONST_40  H23  C17  C16  C21   180.00   0.0  0
 70Z  CONST_41  H3   C21  C16  C17   180.00   0.0  0
 70Z  CONST_42  C4   C1   N2   C16   180.00   0.0  0
 70Z  CONST_48  C30  N24  C14  C11   180.00   0.0  0
 70Z  CONST_49  O3   C1   N2   C16     0.00   0.0  0
 70Z  CONST_52  O15  C14  N24  C30     0.00   0.0  0
 70Z  Var_01    C29  N23  C18  C19  -141.72  30.0  2
 70Z  Var_02    O27  C28  C29  N23   -55.83  30.0  1
 70Z  Var_03    O27  C26  C25  N23    55.56  30.0  1
 70Z  Var_04    C28  C29  N23  C18  -164.57  30.0  1
 70Z  Var_05    C26  C25  N23  C18   165.01  30.0  1
 70Z  Var_06    C29  C28  O27  C26    59.17  30.0  1
 70Z  Var_07    O3   C1   C4   C7    -35.75  30.0  2
 70Z  Var_08    N24  C14  C11  C10    48.76  30.0  3
 70Z  Var_09    H4   C22  N2   C16   -77.35  30.0  3
 70Z  Var_10    C31  C30  N24  C14   -85.25  30.0  1
 70Z  Var_11    C34  C32  C31  C30  -178.81  30.0  1
 70Z  Var_12    N24  C30  C31  C32  -175.44  30.0  3
 70Z  Var_13    H13  C33  N24  C14  -117.31  30.0  3
 70Z  Var_14    H16  C34  C32  C31   -60.06  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
 70Z  plan-1  C16  0.020
 70Z  plan-1  C19  0.020
 70Z  plan-1  C20  0.020
 70Z  plan-1  C21  0.020
 70Z  plan-1  N23  0.020
 70Z  plan-1  N2   0.020
 70Z  plan-1  C17  0.020
 70Z  plan-1  C18  0.020
 70Z  plan-1  H1   0.020
 70Z  plan-1  H2   0.020
 70Z  plan-1  H3   0.020
 70Z  plan-1  H23  0.020
 70Z  plan-2  C1   0.020
 70Z  plan-2  C7   0.020
 70Z  plan-2  C9   0.020
 70Z  plan-2  C10  0.020
 70Z  plan-2  C11  0.020
 70Z  plan-2  C14  0.020
 70Z  plan-2  C4   0.020
 70Z  plan-2  C5   0.020
 70Z  plan-2  C6   0.020
 70Z  plan-2  N12  0.020
 70Z  plan-2  N13  0.020
 70Z  plan-2  H19  0.020
 70Z  plan-2  H20  0.020
 70Z  plan-2  H22  0.020
 70Z  plan-2  O8   0.020
 70Z  plan-3  C11  0.020
 70Z  plan-3  C14  0.020
 70Z  plan-3  C30  0.020
 70Z  plan-3  C33  0.020
 70Z  plan-3  O15  0.020
 70Z  plan-3  N24  0.020
 70Z  plan-4  C1   0.020
 70Z  plan-4  C16  0.020
 70Z  plan-4  N2   0.020
 70Z  plan-4  O3   0.020
 70Z  plan-4  C4   0.020
 70Z  plan-4  C22  0.020

