# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:21:56 2021
#   Inital geometry file: a 153 line input string
#   Ligand name: ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
#
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
 OH8  OH8  ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide  ligand  66  33  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OH8
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
 OH8  C1   C  CR16  0  -0.349  -11.2088  -14.7627   -1.7458
 OH8  C2   C  CR6   0   0.028  -10.6945  -15.8991   -1.1221
 OH8  C3   C  CR16  0  -0.135   -9.7487  -15.7182   -0.1174
 OH8  C5   C  CR16  0  -0.160   -9.8075  -13.4483   -0.3288
 OH8  C6   C  CR6   0   0.337  -10.7690  -13.5087   -1.3440
 OH8  C8   C  CH1   0  -0.006  -12.2437  -12.2783   -2.7995
 OH8  C11  C  CR6   0   0.076  -11.1566  -17.2473   -1.5017
 OH8  C12  C  CR16  0  -0.398  -12.4836  -17.4657   -1.8197
 OH8  C15  C  CR16  0  -0.273  -10.6069  -19.6031   -1.8665
 OH8  C16  C  CR16  0  -0.312  -10.2343  -18.3241   -1.5338
 OH8  C19  C  CR5   0   0.071  -14.1137  -19.3896   -2.5317
 OH8  C23  C  CH1   0  -0.253  -18.1139  -18.7355   -4.5785
 OH8  C24  C  CH2   0  -0.422  -17.8472  -19.8587   -5.5741
 OH8  C27  C  CH2   0  -0.278  -19.9090  -17.9401   -6.1526
 OH8  C30  C  CH2   0  -0.134  -20.3544  -20.0738   -9.1682
 OH8  C32  C  CH3   0  -0.394  -21.0365  -20.8558  -11.2623
 OH8  N4   N  N     0  -0.380   -9.3167  -14.5218    0.2614
 OH8  O7   O  O2    0  -0.478  -11.1616  -12.3358   -1.8597
 OH8  C9   C  CH3   0  -0.665  -12.1461  -10.9221   -3.4675
 OH8  C10  C  CH3   0  -0.681  -13.5774  -12.4785   -2.0992
 OH8  C13  C  CR56  0  -0.037  -12.8904  -18.7590   -2.1656
 OH8  C14  C  CR56  0   0.412  -11.9539  -19.8052   -2.1799
 OH8  N17  N  NR15  0  -0.530  -12.6418  -20.9176   -2.5351
 OH8  N18  N  N     0  -0.239  -13.9234  -20.6724   -2.7435
 OH8  C20  C  C     0   0.520  -15.4417  -18.7555   -2.6767
 OH8  N21  N  NH1   0  -0.647  -16.4590  -19.5913   -2.9231
 OH8  C22  C  CH2   0  -0.278  -17.8177  -19.1485   -3.1394
 OH8  C25  C  CH2   0  -0.286  -18.2520  -19.4492   -6.9807
 OH8  N26  N  NT    0  -0.426  -19.6523  -19.0627   -7.0387
 OH8  C28  C  CH2   0  -0.426  -19.5648  -18.2858   -4.7129
 OH8  C29  C  CH2   0  -0.305  -20.0915  -18.7915   -8.3943
 OH8  O31  O  O2    0  -0.489  -20.7734  -19.7304  -10.4658
 OH8  O33  O  O     0  -0.488  -15.5624  -17.5416   -2.5592
 OH8  H1   H  HCR6  0   0.289  -11.9255  -14.8803   -2.5475
 OH8  H2   H  HCR6  0   0.256   -9.3406  -16.5703    0.4148
 OH8  H3   H  HCR6  0   0.266   -9.4356  -12.4823   -0.0021
 OH8  H4   H  HCH1  0   0.235  -12.1032  -13.0520   -3.5625
 OH8  H5   H  HCR6  0   0.256  -13.2077  -16.6636   -1.7806
 OH8  H6   H  HCR6  0   0.279   -9.8870  -20.4094   -1.8911
 OH8  H7   H  HCR6  0   0.264   -9.1936  -18.1310   -1.3074
 OH8  H8   H  HCH1  0   0.224  -17.4647  -17.8883   -4.8324
 OH8  H9   H  HCH2  0   0.214  -18.4124  -20.7503   -5.2801
 OH8  H10  H  HCH2  0   0.232  -16.7904  -20.1350   -5.5743
 OH8  H11  H  HCH2  0   0.185  -19.3393  -17.0445   -6.4590
 OH8  H12  H  HCH2  0   0.236  -20.9666  -17.6752   -6.2219
 OH8  H13  H  HCH2  0   0.197  -21.1245  -20.6585   -8.6455
 OH8  H14  H  HCH2  0   0.196  -19.4541  -20.7023   -9.2119
 OH8  H15  H  HCH3  0   0.232  -21.3446  -20.5093  -12.2483
 OH8  H16  H  HCH3  0   0.203  -20.1510  -21.4923  -11.3808
 OH8  H17  H  HCH3  0   0.202  -21.8407  -21.4757  -10.8473
 OH8  H18  H  HCH3  0   0.237  -12.9307  -10.8230   -4.2171
 OH8  H19  H  HCH3  0   0.231  -12.2686  -10.1152   -2.7434
 OH8  H20  H  HCH3  0   0.242  -11.1866  -10.7969   -3.9697
 OH8  H21  H  HCH3  0   0.240  -13.6473  -13.4448   -1.5986
 OH8  H22  H  HCH3  0   0.235  -13.7437  -11.6989   -1.3541
 OH8  H23  H  HCH3  0   0.243  -14.3867  -12.4303   -2.8276
 OH8  H24  H  HNR5  0   0.427  -12.2884  -21.8543   -2.6514
 OH8  H25  H  HNH1  0   0.406  -16.2548  -20.5734   -3.0190
 OH8  H26  H  HCH2  0   0.248  -18.0326  -18.3184   -2.4642
 OH8  H27  H  HCH2  0   0.246  -18.4768  -19.9704   -2.8510
 OH8  H28  H  HCH2  0   0.237  -18.0753  -20.2832   -7.6613
 OH8  H29  H  HCH2  0   0.188  -17.6017  -18.6236   -7.3231
 OH8  H31  H  HCH2  0   0.233  -19.7607  -17.4189   -4.0763
 OH8  H32  H  HCH2  0   0.215  -20.2268  -19.0888   -4.3701
 OH8  H33  H  HCH2  0   0.198  -19.3720  -18.1632   -8.9459
 OH8  H34  H  HCH2  0   0.235  -21.0268  -18.2274   -8.3479

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
 OH8  C32  O31  single    1.404  0.020  1.404
 OH8  O31  C30  single    1.406  0.020  1.406
 OH8  C30  C29  single    1.521  0.020  1.521
 OH8  C29  N26  single    1.451  0.020  1.451
 OH8  N26  C25  single    1.454  0.020  1.454
 OH8  N26  C27  single    1.453  0.020  1.453
 OH8  C25  C24  single    1.520  0.020  1.520
 OH8  C27  C28  single    1.520  0.020  1.520
 OH8  C24  C23  single    1.524  0.020  1.524
 OH8  C28  C23  single    1.525  0.020  1.525
 OH8  C23  C22  single    1.526  0.020  1.526
 OH8  C9   C8   single    1.515  0.020  1.515
 OH8  C22  N21  single    1.445  0.020  1.445
 OH8  N21  C20  single    1.339  0.020  1.339
 OH8  O33  C20  double    1.225  0.020  1.225
 OH8  C8   O7   single    1.434  0.020  1.434
 OH8  C8   C10  single    1.520  0.020  1.520
 OH8  C20  C19  single    1.479  0.020  1.479
 OH8  C19  N18  aromatic  1.314  0.020  1.314
 OH8  C19  C13  aromatic  1.424  0.020  1.424
 OH8  O7   C6   single    1.340  0.020  1.340
 OH8  N18  N17  aromatic  1.321  0.020  1.321
 OH8  C13  C12  aromatic  1.399  0.020  1.399
 OH8  C13  C14  aromatic  1.404  0.020  1.404
 OH8  N17  C14  aromatic  1.355  0.020  1.355
 OH8  C1   C6   aromatic  1.388  0.020  1.388
 OH8  C1   C2   aromatic  1.395  0.020  1.395
 OH8  C12  C11  aromatic  1.382  0.020  1.382
 OH8  C6   C5   aromatic  1.400  0.020  1.400
 OH8  C14  C15  aromatic  1.398  0.020  1.398
 OH8  C11  C2   single    1.475  0.020  1.475
 OH8  C11  C16  aromatic  1.418  0.020  1.418
 OH8  C15  C16  aromatic  1.373  0.020  1.373
 OH8  C2   C3   aromatic  1.392  0.020  1.392
 OH8  C5   N4   aromatic  1.320  0.020  1.320
 OH8  C3   N4   aromatic  1.327  0.020  1.327
 OH8  C1   H1   single    0.930  0.020  1.080
 OH8  C3   H2   single    0.930  0.020  1.080
 OH8  C5   H3   single    0.930  0.020  1.080
 OH8  C8   H4   single    0.970  0.020  1.090
 OH8  C12  H5   single    0.930  0.020  1.080
 OH8  C15  H6   single    0.930  0.020  1.080
 OH8  C16  H7   single    0.930  0.020  1.080
 OH8  C23  H8   single    0.970  0.020  1.090
 OH8  C24  H9   single    0.970  0.020  1.090
 OH8  C24  H10  single    0.970  0.020  1.090
 OH8  C27  H11  single    0.970  0.020  1.090
 OH8  C27  H12  single    0.970  0.020  1.090
 OH8  C30  H13  single    0.970  0.020  1.090
 OH8  C30  H14  single    0.970  0.020  1.090
 OH8  C32  H15  single    0.970  0.020  1.090
 OH8  C32  H16  single    0.970  0.020  1.090
 OH8  C32  H17  single    0.970  0.020  1.090
 OH8  C9   H18  single    0.970  0.020  1.090
 OH8  C9   H19  single    0.970  0.020  1.090
 OH8  C9   H20  single    0.970  0.020  1.090
 OH8  C10  H21  single    0.970  0.020  1.090
 OH8  C10  H22  single    0.970  0.020  1.090
 OH8  C10  H23  single    0.970  0.020  1.090
 OH8  N17  H24  single    0.860  0.020  1.020
 OH8  N21  H25  single    0.860  0.020  1.020
 OH8  C22  H26  single    0.970  0.020  1.090
 OH8  C22  H27  single    0.970  0.020  1.090
 OH8  C25  H28  single    0.970  0.020  1.090
 OH8  C25  H29  single    0.970  0.020  1.090
 OH8  C28  H31  single    0.970  0.020  1.090
 OH8  C28  H32  single    0.970  0.020  1.090
 OH8  C29  H33  single    0.970  0.020  1.090
 OH8  C29  H34  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
 OH8  H1   C1   C6   121.50  3.000
 OH8  H1   C1   C2   119.15  3.000
 OH8  C6   C1   C2   119.33  3.000
 OH8  C11  C2   C3   121.17  3.000
 OH8  C3   C2   C1   117.88  3.000
 OH8  C11  C2   C1   120.95  3.000
 OH8  H2   C3   N4   116.47  3.000
 OH8  H2   C3   C2   120.53  3.000
 OH8  N4   C3   C2   122.99  3.000
 OH8  H3   C5   N4   117.51  3.000
 OH8  H3   C5   C6   119.47  3.000
 OH8  N4   C5   C6   123.01  3.000
 OH8  O7   C6   C5   116.28  3.000
 OH8  C5   C6   C1   117.81  3.000
 OH8  O7   C6   C1   125.90  3.000
 OH8  H4   C8   C10  109.91  3.000
 OH8  H4   C8   C9   108.47  3.000
 OH8  C10  C8   C9   112.19  3.000
 OH8  H4   C8   O7   109.34  3.000
 OH8  C10  C8   O7   110.78  3.000
 OH8  C9   C8   O7   106.03  3.000
 OH8  C16  C11  C12  119.95  3.000
 OH8  C16  C11  C2   119.74  3.000
 OH8  C12  C11  C2   120.30  3.000
 OH8  H5   C12  C13  119.99  3.000
 OH8  H5   C12  C11  121.16  3.000
 OH8  C13  C12  C11  118.82  3.000
 OH8  H6   C15  C14  121.92  3.000
 OH8  H6   C15  C16  121.30  3.000
 OH8  C14  C15  C16  116.78  3.000
 OH8  H7   C16  C15  118.54  3.000
 OH8  H7   C16  C11  119.02  3.000
 OH8  C15  C16  C11  122.43  3.000
 OH8  C20  C19  N18  122.20  3.000
 OH8  N18  C19  C13  110.45  3.000
 OH8  C20  C19  C13  127.35  3.000
 OH8  H8   C23  C28  108.35  3.000
 OH8  H8   C23  C22  108.20  3.000
 OH8  C28  C23  C22  110.34  3.000
 OH8  H8   C23  C24  108.32  3.000
 OH8  C22  C23  C24  112.49  3.000
 OH8  C28  C23  C24  109.03  3.000
 OH8  H10  C24  H9   107.04  3.000
 OH8  H10  C24  C25  109.00  3.000
 OH8  H9   C24  C25  109.28  3.000
 OH8  H10  C24  C23  110.84  3.000
 OH8  H9   C24  C23  109.52  3.000
 OH8  C25  C24  C23  111.06  3.000
 OH8  H12  C27  H11  106.56  3.000
 OH8  H12  C27  C28  109.54  3.000
 OH8  H11  C27  C28  109.28  3.000
 OH8  H12  C27  N26  108.65  3.000
 OH8  H11  C27  N26  111.47  3.000
 OH8  C28  C27  N26  111.22  3.000
 OH8  H14  C30  H13  106.78  3.000
 OH8  H14  C30  O31  110.31  3.000
 OH8  H13  C30  O31  111.10  3.000
 OH8  H14  C30  C29  111.16  3.000
 OH8  H13  C30  C29  109.13  3.000
 OH8  O31  C30  C29  108.37  3.000
 OH8  H17  C32  H16  107.75  3.000
 OH8  H17  C32  H15  108.35  3.000
 OH8  H16  C32  H15  108.36  3.000
 OH8  H17  C32  O31  112.08  3.000
 OH8  H16  C32  O31  112.04  3.000
 OH8  H15  C32  O31  108.15  3.000
 OH8  C5   N4   C3   118.98  3.000
 OH8  C8   O7   C6   120.55  3.000
 OH8  H20  C9   H19  108.64  3.000
 OH8  H20  C9   H18  107.84  3.000
 OH8  H19  C9   H18  107.97  3.000
 OH8  H20  C9   C8   111.26  3.000
 OH8  H19  C9   C8   111.23  3.000
 OH8  H18  C9   C8   109.78  3.000
 OH8  H23  C10  H22  108.16  3.000
 OH8  H23  C10  H21  107.36  3.000
 OH8  H22  C10  H21  108.05  3.000
 OH8  H23  C10  C8   109.75  3.000
 OH8  H22  C10  C8   110.75  3.000
 OH8  H21  C10  C8   112.61  3.000
 OH8  C14  C13  C19  103.91  3.000
 OH8  C14  C13  C12  119.82  3.000
 OH8  C19  C13  C12  136.27  3.000
 OH8  N17  C14  C13  106.00  3.000
 OH8  N17  C14  C15  131.81  3.000
 OH8  C13  C14  C15  122.19  3.000
 OH8  H24  N17  N18  119.63  3.000
 OH8  H24  N17  C14  127.96  3.000
 OH8  N18  N17  C14  112.42  3.000
 OH8  N17  N18  C19  107.23  3.000
 OH8  O33  C20  N21  124.12  3.000
 OH8  O33  C20  C19  120.25  3.000
 OH8  N21  C20  C19  115.63  3.000
 OH8  H25  N21  C22  118.35  3.000
 OH8  H25  N21  C20  118.15  3.000
 OH8  C22  N21  C20  123.39  3.000
 OH8  H27  C22  H26  106.87  3.000
 OH8  H27  C22  N21  107.29  3.000
 OH8  H26  C22  N21  109.00  3.000
 OH8  H27  C22  C23  109.60  3.000
 OH8  H26  C22  C23  109.84  3.000
 OH8  N21  C22  C23  113.98  3.000
 OH8  H29  C25  H28  106.41  3.000
 OH8  H29  C25  N26  110.84  3.000
 OH8  H28  C25  N26  109.53  3.000
 OH8  H29  C25  C24  109.34  3.000
 OH8  H28  C25  C24  109.17  3.000
 OH8  N26  C25  C24  111.41  3.000
 OH8  C29  N26  C25  112.25  3.000
 OH8  C25  N26  C27  110.56  3.000
 OH8  C29  N26  C27  111.84  3.000
 OH8  H32  C28  H31  106.90  3.000
 OH8  H32  C28  C27  109.04  3.000
 OH8  H31  C28  C27  109.31  3.000
 OH8  H32  C28  C23  109.34  3.000
 OH8  H31  C28  C23  110.67  3.000
 OH8  C27  C28  C23  111.47  3.000
 OH8  H34  C29  H33  106.58  3.000
 OH8  H34  C29  N26  108.41  3.000
 OH8  H33  C29  N26  112.10  3.000
 OH8  H34  C29  C30  107.99  3.000
 OH8  H33  C29  C30  109.79  3.000
 OH8  N26  C29  C30  111.74  3.000
 OH8  C32  O31  C30  112.56  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
 OH8  CONST_01  N4   C5   C6   C1      0.00   0.0  0
 OH8  CONST_04  N4   C3   C2   C1      0.00   0.0  0
 OH8  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 OH8  CONST_06  C13  C12  C11  C2    180.00   0.0  0
 OH8  CONST_07  C15  C16  C11  C2    180.00   0.0  0
 OH8  CONST_08  C5   N4   C3   C2      0.00   0.0  0
 OH8  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 OH8  CONST_12  C6   C5   N4   C3      0.00   0.0  0
 OH8  CONST_13  C11  C2   C1   C6    180.00   0.0  0
 OH8  CONST_14  C19  C13  C12  C11   180.00   0.0  0
 OH8  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 OH8  CONST_16  N4   C3   C2   C11   180.00   0.0  0
 OH8  CONST_17  C14  C15  C16  C11     0.00   0.0  0
 OH8  CONST_18  N18  C19  C13  C12   180.00   0.0  0
 OH8  CONST_19  N17  C14  C13  C12   180.00   0.0  0
 OH8  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 OH8  CONST_21  C15  C16  C11  C12     0.00   0.0  0
 OH8  CONST_22  C19  C13  C14  C15   180.00   0.0  0
 OH8  CONST_23  N18  N17  C14  C15   180.00   0.0  0
 OH8  CONST_24  C13  C12  C11  C16     0.00   0.0  0
 OH8  CONST_25  C13  C14  C15  C16     0.00   0.0  0
 OH8  CONST_26  N17  C14  C15  C16   180.00   0.0  0
 OH8  CONST_27  C14  N17  N18  C19     0.00   0.0  0
 OH8  CONST_28  N17  C14  C13  C19     0.00   0.0  0
 OH8  CONST_29  N17  N18  C19  C13     0.00   0.0  0
 OH8  CONST_30  N18  N17  C14  C13     0.00   0.0  0
 OH8  CONST_31  N18  C19  C13  C14     0.00   0.0  0
 OH8  CONST_32  O7   C6   C1   C2    180.00   0.0  0
 OH8  CONST_33  C20  C19  C13  C12     0.00   0.0  0
 OH8  CONST_34  O7   C6   C5   N4    180.00   0.0  0
 OH8  CONST_35  C20  C19  C13  C14   180.00   0.0  0
 OH8  CONST_36  C20  C19  N18  N17   180.00   0.0  0
 OH8  CONST_37  H3   C5   C6   C1    180.00   0.0  0
 OH8  CONST_38  H2   C3   C2   C1    180.00   0.0  0
 OH8  CONST_39  H5   C12  C11  C2      0.00   0.0  0
 OH8  CONST_40  H7   C16  C11  C2      0.00   0.0  0
 OH8  CONST_41  H1   C1   C2   C3    180.00   0.0  0
 OH8  CONST_42  H6   C15  C16  C11   180.00   0.0  0
 OH8  CONST_43  H24  N17  C14  C15     0.00   0.0  0
 OH8  CONST_44  C22  N21  C20  C19   180.00   0.0  0
 OH8  CONST_45  H25  N21  C20  C19     0.00   0.0  0
 OH8  CONST_46  O33  C20  N21  C22     0.00   0.0  0
 OH8  Var_01    N26  C25  C24  C23   -57.29  30.0  1
 OH8  Var_02    N26  C27  C28  C23    56.83  30.0  1
 OH8  Var_03    C27  N26  C25  C24    59.88  30.0  1
 OH8  Var_04    C28  C27  N26  C25   -59.47  30.0  1
 OH8  Var_05    C30  C29  N26  C27  -156.97  30.0  2
 OH8  Var_06    N21  C20  C19  C13  -174.61  30.0  1
 OH8  Var_07    C9   C8   O7   C6   -163.59  30.0  3
 OH8  Var_08    C20  N21  C22  C23    84.61  30.0  3
 OH8  Var_09    O31  C30  C29  N26  -179.97  30.0  1
 OH8  Var_10    C29  C30  O31  C32   179.76  30.0  3
 OH8  Var_11    H15  C32  O31  C30  -179.48  30.0  3
 OH8  Var_12    H18  C9   C8   O7    178.57  30.0  3
 OH8  Var_13    H21  C10  C8   O7    -60.54  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
 OH8  chir_01  C23  C24  C28  C22  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
 OH8  plan-1  C1   0.020
 OH8  plan-1  C2   0.020
 OH8  plan-1  C3   0.020
 OH8  plan-1  C5   0.020
 OH8  plan-1  C6   0.020
 OH8  plan-1  C11  0.020
 OH8  plan-1  N4   0.020
 OH8  plan-1  O7   0.020
 OH8  plan-1  H1   0.020
 OH8  plan-1  H2   0.020
 OH8  plan-1  H3   0.020
 OH8  plan-2  C2   0.020
 OH8  plan-2  C11  0.020
 OH8  plan-2  C12  0.020
 OH8  plan-2  C15  0.020
 OH8  plan-2  C16  0.020
 OH8  plan-2  C19  0.020
 OH8  plan-2  C13  0.020
 OH8  plan-2  C14  0.020
 OH8  plan-2  N17  0.020
 OH8  plan-2  N18  0.020
 OH8  plan-2  C20  0.020
 OH8  plan-2  H5   0.020
 OH8  plan-2  H6   0.020
 OH8  plan-2  H7   0.020
 OH8  plan-2  H24  0.020
 OH8  plan-3  C19  0.020
 OH8  plan-3  C20  0.020
 OH8  plan-3  N21  0.020
 OH8  plan-3  C22  0.020
 OH8  plan-3  O33  0.020
 OH8  plan-3  H25  0.020

