# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 16:19:39 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
#
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
 70O  70O  3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide  ligand  69  33  .  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_70O
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
 70O  C1   C  CR16  0  -0.246   -2.1158  -0.4242  -0.2963
 70O  C2   C  CR6   0   0.281   -1.6373   0.7691   0.2184
 70O  C3   C  CR16  0  -0.246   -2.5290   1.7728   0.5740
 70O  C7   C  CH1   0  -0.328   -5.8866   0.1921  -0.1901
 70O  C9   C  CH3   0  -0.555    0.2635   0.5318   1.7280
 70O  C10  C  C     0   0.548    0.4578   1.6052  -0.5244
 70O  C12  C  CR6   0  -0.213    1.9360   1.6962  -0.4326
 70O  C13  C  CR16  0  -0.335    2.7073   0.6346  -0.0276
 70O  C14  C  CR16  0  -0.421    3.9226   3.0793  -0.8406
 70O  C15  C  CR6   0   0.357    2.5644   2.9133  -0.8948
 70O  C19  C  CR5   0   0.454    5.1628  -0.0599   0.3574
 70O  C22  C  CH2   0  -0.552    5.1887  -1.4854   0.7767
 70O  C24  C  CT    0  -0.093    5.2772  -3.9229  -0.1126
 70O  C31  C  CH3   0  -0.636    5.5725  -4.6840  -1.4072
 70O  C32  C  CH3   0  -0.646    3.8763  -4.3003   0.3716
 70O  C33  C  CH3   0  -0.651    6.3135  -4.3111   0.9429
 70O  C4   C  CR16  0  -0.317   -3.8889   1.5726   0.4129
 70O  C5   C  CR6   0   0.183   -4.3929   0.3743  -0.0958
 70O  C6   C  CR16  0  -0.343   -3.4837  -0.6186  -0.4483
 70O  N8   N  NT    0  -0.549   -0.2364   0.9468   0.4245
 70O  O11  O  O     0  -0.518   -0.1241   2.1481  -1.4708
 70O  O16  O  OH1   0  -0.646    1.8128   3.9214  -1.3686
 70O  C17  C  CR56  0   0.267    4.7115   2.0042  -0.3787
 70O  C18  C  CR56  0  -0.164    4.1005   0.7754  -0.0032
 70O  N20  N  NR15  0  -0.476    6.2486   0.6908   0.1822
 70O  N21  N  N     0  -0.326    6.0349   1.9366  -0.2570
 70O  C23  C  CH2   0  -0.393    5.3558  -2.4210  -0.4272
 70O  C25  C  CH2   0  -0.430   -6.3553  -0.7857  -1.2628
 70O  C26  C  CH2   0  -0.275   -7.8737  -0.8759  -1.2699
 70O  N27  N  NT    0  -0.407   -8.3808  -1.2951   0.0229
 70O  C28  C  CH2   0  -0.277   -7.9830  -0.3749   1.0706
 70O  C29  C  CH2   0  -0.416   -6.4702  -0.2471   1.1578
 70O  H1   H  HCR6  0   0.259   -1.4220  -1.2069  -0.5768
 70O  H2   H  HCR6  0   0.259   -2.1589   2.7076   0.9758
 70O  H3   H  HCH1  0   0.234   -6.3185   1.1730  -0.4273
 70O  H4   H  HCH3  0   0.254    0.4865  -0.5353   1.7607
 70O  H5   H  HCH3  0   0.270    1.1546   1.0894   2.0010
 70O  H6   H  HCH3  0   0.271   -0.5011   0.7396   2.4743
 70O  H7   H  HCR6  0   0.268    2.2513  -0.3044   0.2607
 70O  H8   H  HCR6  0   0.259    4.3743   4.0039  -1.1771
 70O  H9   H  HCH2  0   0.270    5.9965  -1.6426   1.4945
 70O  H10  H  HCH2  0   0.256    4.2586  -1.7027   1.3048
 70O  H11  H  HCH3  0   0.231  -10.0860  -2.2205  -0.7523
 70O  H12  H  HCH3  0   0.231  -10.1687  -1.8233   0.9643
 70O  H13  H  HCH3  0   0.189  -10.3626  -0.5471  -0.2468
 70O  H14  H  HCH3  0   0.222    4.8608  -4.4201  -2.1930
 70O  H15  H  HCH3  0   0.222    6.5750  -4.4616  -1.7801
 70O  H16  H  HCH3  0   0.224    5.5073  -5.7628  -1.2508
 70O  H17  H  HCH3  0   0.225    3.6043  -3.7892   1.2968
 70O  H18  H  HCH3  0   0.222    3.1215  -4.0534  -0.3787
 70O  H19  H  HCH3  0   0.227    3.8099  -5.3729   0.5651
 70O  H20  H  HCH3  0   0.228    6.3324  -5.3937   1.0836
 70O  H21  H  HCH3  0   0.223    7.3174  -3.9972   0.6471
 70O  H22  H  HCH3  0   0.227    6.0964  -3.8634   1.9146
 70O  H23  H  HCR6  0   0.250   -4.5764   2.3650   0.6857
 70O  H24  H  HCR6  0   0.252   -3.8307  -1.5618  -0.8498
 70O  H25  H  HOH1  0   0.471    0.9335   3.5580  -1.5946
 70O  H26  H  HNR5  0   0.425    7.1990   0.3966   0.3542
 70O  H27  H  HCH2  0   0.232    4.5929  -2.1787  -1.1746
 70O  H28  H  HCH2  0   0.231    6.3232  -2.2089  -0.8935
 70O  H29  H  HCH2  0   0.239   -6.0021  -0.4771  -2.2494
 70O  H30  H  HCH2  0   0.222   -5.9522  -1.7838  -1.0700
 70O  H31  H  HCH2  0   0.184   -8.2977   0.0995  -1.5721
 70O  H32  H  HCH2  0   0.234   -8.1938  -1.6017  -2.0219
 70O  H34  H  HCH2  0   0.184   -8.4150   0.6306   0.9104
 70O  H35  H  HCH2  0   0.235   -8.3797  -0.7363   2.0228
 70O  H36  H  HCH2  0   0.223   -6.0303  -1.2067   1.4470
 70O  H37  H  HCH2  0   0.237   -6.2159   0.4742   1.9382
 70O  C30  C  CH3   0  -0.517   -9.8142  -1.4721  -0.0061

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
 70O  C30  N27  single    1.444  0.020  1.444
 70O  C26  N27  single    1.451  0.020  1.451
 70O  C26  C25  single    1.521  0.020  1.521
 70O  N27  C28  single    1.450  0.020  1.450
 70O  N21  N20  aromatic  1.338  0.020  1.338
 70O  N21  C17  aromatic  1.331  0.020  1.331
 70O  N20  C19  aromatic  1.332  0.020  1.332
 70O  C28  C29  single    1.521  0.020  1.521
 70O  C25  C7   single    1.525  0.020  1.525
 70O  C17  C14  aromatic  1.411  0.020  1.411
 70O  C17  C18  aromatic  1.423  0.020  1.423
 70O  C19  C22  single    1.486  0.020  1.486
 70O  C19  C18  aromatic  1.399  0.020  1.399
 70O  C7   C29  single    1.533  0.020  1.533
 70O  C7   C5   single    1.508  0.020  1.508
 70O  C22  C23  single    1.534  0.020  1.534
 70O  C14  C15  aromatic  1.369  0.020  1.369
 70O  C31  C24  single    1.530  0.020  1.530
 70O  C18  C13  aromatic  1.401  0.020  1.401
 70O  C4   C5   aromatic  1.396  0.020  1.396
 70O  C4   C3   aromatic  1.384  0.020  1.384
 70O  C5   C6   aromatic  1.392  0.020  1.392
 70O  C23  C24  single    1.537  0.020  1.537
 70O  C15  O16  single    1.344  0.020  1.344
 70O  C15  C12  aromatic  1.446  0.020  1.446
 70O  C24  C32  single    1.530  0.020  1.530
 70O  C24  C33  single    1.529  0.020  1.529
 70O  C3   C2   aromatic  1.389  0.020  1.389
 70O  C13  C12  aromatic  1.373  0.020  1.373
 70O  C6   C1   aromatic  1.390  0.020  1.390
 70O  C12  C10  single    1.484  0.020  1.484
 70O  C2   C1   aromatic  1.385  0.020  1.385
 70O  C2   N8   single    1.427  0.020  1.427
 70O  C10  N8   single    1.348  0.020  1.348
 70O  C10  O11  double    1.236  0.020  1.236
 70O  N8   C9   single    1.456  0.020  1.456
 70O  C1   H1   single    0.930  0.020  1.080
 70O  C3   H2   single    0.930  0.020  1.080
 70O  C7   H3   single    0.970  0.020  1.090
 70O  C9   H4   single    0.970  0.020  1.090
 70O  C9   H5   single    0.970  0.020  1.090
 70O  C9   H6   single    0.970  0.020  1.090
 70O  C13  H7   single    0.930  0.020  1.080
 70O  C14  H8   single    0.930  0.020  1.080
 70O  C22  H9   single    0.970  0.020  1.090
 70O  C22  H10  single    0.970  0.020  1.090
 70O  C30  H11  single    0.970  0.020  1.090
 70O  C30  H12  single    0.970  0.020  1.090
 70O  C30  H13  single    0.970  0.020  1.090
 70O  C31  H14  single    0.970  0.020  1.090
 70O  C31  H15  single    0.970  0.020  1.090
 70O  C31  H16  single    0.970  0.020  1.090
 70O  C32  H17  single    0.970  0.020  1.090
 70O  C32  H18  single    0.970  0.020  1.090
 70O  C32  H19  single    0.970  0.020  1.090
 70O  C33  H20  single    0.970  0.020  1.090
 70O  C33  H21  single    0.970  0.020  1.090
 70O  C33  H22  single    0.970  0.020  1.090
 70O  C4   H23  single    0.930  0.020  1.080
 70O  C6   H24  single    0.930  0.020  1.080
 70O  O16  H25  single    0.850  0.020  0.980
 70O  N20  H26  single    0.860  0.020  1.020
 70O  C23  H27  single    0.970  0.020  1.090
 70O  C23  H28  single    0.970  0.020  1.090
 70O  C25  H29  single    0.970  0.020  1.090
 70O  C25  H30  single    0.970  0.020  1.090
 70O  C26  H31  single    0.970  0.020  1.090
 70O  C26  H32  single    0.970  0.020  1.090
 70O  C28  H34  single    0.970  0.020  1.090
 70O  C28  H35  single    0.970  0.020  1.090
 70O  C29  H36  single    0.970  0.020  1.090
 70O  C29  H37  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
 70O  H1   C1   C6   120.08  3.000
 70O  H1   C1   C2   119.85  3.000
 70O  C6   C1   C2   120.08  3.000
 70O  N8   C2   C3   120.22  3.000
 70O  N8   C2   C1   120.01  3.000
 70O  C3   C2   C1   119.74  3.000
 70O  H2   C3   C4   120.26  3.000
 70O  H2   C3   C2   119.97  3.000
 70O  C4   C3   C2   119.77  3.000
 70O  H3   C7   C29  107.23  3.000
 70O  H3   C7   C25  107.46  3.000
 70O  C29  C7   C25  108.53  3.000
 70O  H3   C7   C5   107.18  3.000
 70O  C29  C7   C5   110.90  3.000
 70O  C25  C7   C5   115.21  3.000
 70O  H6   C9   H5   107.82  3.000
 70O  H6   C9   H4   108.05  3.000
 70O  H5   C9   H4   109.09  3.000
 70O  H6   C9   N8   108.55  3.000
 70O  H5   C9   N8   111.12  3.000
 70O  H4   C9   N8   112.08  3.000
 70O  O11  C10  N8   120.74  3.000
 70O  O11  C10  C12  119.29  3.000
 70O  N8   C10  C12  119.97  3.000
 70O  C15  C12  C13  120.07  3.000
 70O  C13  C12  C10  122.03  3.000
 70O  C15  C12  C10  117.70  3.000
 70O  H7   C13  C18  120.09  3.000
 70O  H7   C13  C12  120.82  3.000
 70O  C18  C13  C12  119.09  3.000
 70O  H8   C14  C17  121.27  3.000
 70O  H8   C14  C15  120.33  3.000
 70O  C17  C14  C15  118.36  3.000
 70O  O16  C15  C14  118.54  3.000
 70O  O16  C15  C12  120.08  3.000
 70O  C14  C15  C12  121.37  3.000
 70O  N20  C19  C18  104.40  3.000
 70O  C18  C19  C22  131.21  3.000
 70O  N20  C19  C22  124.31  3.000
 70O  H10  C22  H9   106.48  3.000
 70O  H10  C22  C23  110.56  3.000
 70O  H9   C22  C23  110.33  3.000
 70O  H10  C22  C19  108.22  3.000
 70O  H9   C22  C19  109.66  3.000
 70O  C23  C22  C19  111.44  3.000
 70O  C23  C24  C33  110.78  3.000
 70O  C33  C24  C32  109.85  3.000
 70O  C23  C24  C32  110.66  3.000
 70O  C33  C24  C31  109.08  3.000
 70O  C32  C24  C31  108.77  3.000
 70O  C23  C24  C31  107.64  3.000
 70O  H16  C31  H15  107.75  3.000
 70O  H16  C31  H14  107.61  3.000
 70O  H15  C31  H14  107.64  3.000
 70O  H16  C31  C24  111.02  3.000
 70O  H15  C31  C24  111.38  3.000
 70O  H14  C31  C24  111.26  3.000
 70O  H19  C32  H18  107.56  3.000
 70O  H19  C32  H17  107.13  3.000
 70O  H18  C32  H17  107.71  3.000
 70O  H19  C32  C24  110.74  3.000
 70O  H18  C32  C24  111.08  3.000
 70O  H17  C32  C24  112.40  3.000
 70O  H22  C33  H21  107.82  3.000
 70O  H22  C33  H20  107.18  3.000
 70O  H21  C33  H20  107.69  3.000
 70O  H22  C33  C24  112.06  3.000
 70O  H21  C33  C24  111.27  3.000
 70O  H20  C33  C24  110.63  3.000
 70O  H23  C4   C5   119.36  3.000
 70O  H23  C4   C3   119.22  3.000
 70O  C5   C4   C3   121.42  3.000
 70O  C6   C5   C4   117.96  3.000
 70O  C6   C5   C7   123.03  3.000
 70O  C4   C5   C7   118.96  3.000
 70O  H24  C6   C5   120.42  3.000
 70O  H24  C6   C1   118.55  3.000
 70O  C5   C6   C1   121.03  3.000
 70O  C10  N8   C9   126.34  3.000
 70O  C9   N8   C2   115.51  3.000
 70O  C10  N8   C2   117.70  3.000
 70O  H25  O16  C15  107.80  3.000
 70O  N21  C17  C18  111.04  3.000
 70O  C18  C17  C14  120.29  3.000
 70O  N21  C17  C14  128.65  3.000
 70O  C17  C18  C19  104.93  3.000
 70O  C19  C18  C13  134.43  3.000
 70O  C17  C18  C13  120.62  3.000
 70O  H26  N20  N21  118.52  3.000
 70O  H26  N20  C19  125.51  3.000
 70O  N21  N20  C19  115.97  3.000
 70O  N20  N21  C17  103.66  3.000
 70O  H28  C23  H27  106.38  3.000
 70O  H28  C23  C24  108.77  3.000
 70O  H27  C23  C24  108.69  3.000
 70O  H28  C23  C22  108.21  3.000
 70O  H27  C23  C22  108.96  3.000
 70O  C24  C23  C22  115.47  3.000
 70O  H30  C25  H29  107.33  3.000
 70O  H30  C25  C26  108.33  3.000
 70O  H29  C25  C26  109.59  3.000
 70O  H30  C25  C7   110.36  3.000
 70O  H29  C25  C7   110.78  3.000
 70O  C26  C25  C7   110.37  3.000
 70O  H32  C26  H31  106.59  3.000
 70O  H32  C26  N27  108.59  3.000
 70O  H31  C26  N27  111.38  3.000
 70O  H32  C26  C25  109.57  3.000
 70O  H31  C26  C25  109.37  3.000
 70O  N27  C26  C25  111.22  3.000
 70O  C28  N27  C26  111.38  3.000
 70O  C28  N27  C30  111.38  3.000
 70O  C26  N27  C30  111.37  3.000
 70O  H35  C28  H34  106.55  3.000
 70O  H35  C28  C29  109.81  3.000
 70O  H34  C28  C29  108.69  3.000
 70O  H35  C28  N27  108.67  3.000
 70O  H34  C28  N27  111.41  3.000
 70O  C29  C28  N27  111.58  3.000
 70O  H37  C29  H36  107.25  3.000
 70O  H37  C29  C28  109.14  3.000
 70O  H36  C29  C28  109.95  3.000
 70O  H37  C29  C7   110.50  3.000
 70O  H36  C29  C7   109.30  3.000
 70O  C28  C29  C7   110.63  3.000
 70O  H13  C30  H12  107.62  3.000
 70O  H13  C30  H11  107.60  3.000
 70O  H12  C30  H11  107.85  3.000
 70O  H13  C30  N27  113.29  3.000
 70O  H12  C30  N27  110.12  3.000
 70O  H11  C30  N27  110.17  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
 70O  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 70O  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 70O  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 70O  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 70O  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 70O  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 70O  CONST_07  C17  C14  C15  C12     0.00   0.0  0
 70O  CONST_08  C17  C18  C13  C12     0.00   0.0  0
 70O  CONST_09  C19  C18  C13  C12   180.00   0.0  0
 70O  CONST_10  N21  C17  C18  C13   180.00   0.0  0
 70O  CONST_11  C14  C17  C18  C13     0.00   0.0  0
 70O  CONST_12  N20  C19  C18  C13   180.00   0.0  0
 70O  CONST_13  C14  C15  C12  C13     0.00   0.0  0
 70O  CONST_14  N20  N21  C17  C14   180.00   0.0  0
 70O  CONST_15  C19  C18  C17  C14   180.00   0.0  0
 70O  CONST_16  N21  C17  C14  C15   180.00   0.0  0
 70O  CONST_17  C18  C17  C14  C15     0.00   0.0  0
 70O  CONST_18  C18  C13  C12  C15     0.00   0.0  0
 70O  CONST_19  C17  N21  N20  C19     0.00   0.0  0
 70O  CONST_20  N21  C17  C18  C19     0.00   0.0  0
 70O  CONST_21  N20  C19  C18  C17     0.00   0.0  0
 70O  CONST_22  N20  N21  C17  C18     0.00   0.0  0
 70O  CONST_23  N21  N20  C19  C18     0.00   0.0  0
 70O  CONST_24  C7   C5   C6   C1    180.00   0.0  0
 70O  CONST_25  C7   C5   C4   C3    180.00   0.0  0
 70O  CONST_26  C14  C15  C12  C10   180.00   0.0  0
 70O  CONST_27  C18  C13  C12  C10   180.00   0.0  0
 70O  CONST_28  C22  C19  C18  C13     0.00   0.0  0
 70O  CONST_29  O16  C15  C12  C13   180.00   0.0  0
 70O  CONST_30  N21  N20  C19  C22   180.00   0.0  0
 70O  CONST_31  C17  C18  C19  C22   180.00   0.0  0
 70O  CONST_32  N8   C2   C3   C4    180.00   0.0  0
 70O  CONST_33  N8   C2   C1   C6    180.00   0.0  0
 70O  CONST_34  C17  C14  C15  O16   180.00   0.0  0
 70O  CONST_35  H2   C3   C2   C1    180.00   0.0  0
 70O  CONST_36  H23  C4   C3   C2    180.00   0.0  0
 70O  CONST_37  H24  C6   C1   C2    180.00   0.0  0
 70O  CONST_38  H1   C1   C2   C3    180.00   0.0  0
 70O  CONST_39  H8   C14  C15  C12   180.00   0.0  0
 70O  CONST_40  H7   C13  C12  C15   180.00   0.0  0
 70O  CONST_41  H26  N20  N21  C17   180.00   0.0  0
 70O  CONST_42  C12  C10  N8   C2    180.00   0.0  0
 70O  CONST_47  O11  C10  N8   C2      0.00   0.0  0
 70O  CONST_48  C12  C10  N8   C9      0.00   0.0  0
 70O  Var_01    N27  C26  C25  C7    -58.23  30.0  1
 70O  Var_02    N27  C28  C29  C7     56.64  30.0  1
 70O  Var_03    C28  N27  C26  C25    59.01  30.0  1
 70O  Var_04    C29  C28  N27  C26   -58.30  30.0  1
 70O  Var_05    N8   C10  C12  C13    40.18  30.0  2
 70O  Var_06    C23  C22  C19  C18    90.32  30.0  2
 70O  Var_07    H11  C30  N27  C26    59.03  30.0  3
 70O  Var_08    C24  C23  C22  C19  -175.12  30.0  3
 70O  Var_09    H4   C9   N8   C2     84.60  30.0  3
 70O  Var_10    C31  C24  C23  C22  -175.70  30.0  3
 70O  Var_11    H17  C32  C24  C31   179.93  30.0  3
 70O  Var_12    H20  C33  C24  C31   -55.37  30.0  3
 70O  Var_13    H14  C31  C24  C32    61.13  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
 70O  chir_01  C7  C25  C29  C5  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
 70O  plan-1  C1   0.020
 70O  plan-1  C2   0.020
 70O  plan-1  C3   0.020
 70O  plan-1  C7   0.020
 70O  plan-1  C4   0.020
 70O  plan-1  C5   0.020
 70O  plan-1  C6   0.020
 70O  plan-1  N8   0.020
 70O  plan-1  H1   0.020
 70O  plan-1  H2   0.020
 70O  plan-1  H23  0.020
 70O  plan-1  H24  0.020
 70O  plan-2  C10  0.020
 70O  plan-2  C12  0.020
 70O  plan-2  C13  0.020
 70O  plan-2  C14  0.020
 70O  plan-2  C15  0.020
 70O  plan-2  C19  0.020
 70O  plan-2  C22  0.020
 70O  plan-2  O16  0.020
 70O  plan-2  C17  0.020
 70O  plan-2  C18  0.020
 70O  plan-2  N20  0.020
 70O  plan-2  N21  0.020
 70O  plan-2  H7   0.020
 70O  plan-2  H8   0.020
 70O  plan-2  H26  0.020
 70O  plan-3  C2   0.020
 70O  plan-3  C9   0.020
 70O  plan-3  C10  0.020
 70O  plan-3  C12  0.020
 70O  plan-3  N8   0.020
 70O  plan-3  O11  0.020

