# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 06:59:53 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl
#
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
 O62  O62  '6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid'  ligand  60  37  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O62
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
 O62  C2    C   CR5   0   0.488  -4.9650   2.2906  -0.5052
 O62  C3    C   CR5   0  -0.182  -3.9469   1.3950  -0.5155
 O62  C4    C   CR5   0   0.230  -4.5576   0.1949  -0.0673
 O62  C6    C   CH1   0  -0.376  -5.0547   3.7406  -0.8343
 O62  C10   C   CR6   0  -0.104  -3.3878  -1.4895   1.3603
 O62  C11   C   CR16  0  -0.187  -2.7172  -2.6883   1.5334
 O62  C12   C   CR16  0  -0.278  -2.5359  -3.5228   0.4418
 O62  C13   C   CR16  0  -0.188  -3.0114  -3.1666  -0.8099
 O62  C14   C   CR6   0  -0.122  -3.6765  -1.9606  -0.9552
 O62  C22   C   CR66  0   0.134   5.8846  -0.1038   1.2578
 O62  C24   C   CR6   0   0.108   3.7229   0.0555   0.1513
 O62  C25   C   CR16  0  -0.296   4.3481  -0.4052  -1.0325
 O62  C26   C   CR16  0  -0.316   5.6840  -0.6884  -1.0834
 O62  C27   C   CR6   0   0.072   2.2825   0.3676   0.1665
 O62  C37   C   CH2   0  -0.311  -2.5172   1.5501  -0.8701
 O62  O1    O   O     0  -0.348  -6.0777   1.6712  -0.0966
 O62  N5    N   N     0  -0.141  -5.8200   0.3638   0.1807
 O62  C7    C   CH3   0  -0.651  -6.0621   3.9976  -1.9565
 O62  C8    C   CH3   0  -0.650  -5.3730   4.5666   0.4142
 O62  C9    C   CR6   0   0.218  -3.8877  -1.1015   0.1199
 O62  CL16  CL  CL    0  -0.102  -4.2483  -1.4978  -2.5199
 O62  C17   C   CR16  0  -0.270   8.6064  -0.7100   1.2739
 O62  C18   C   CR16  0  -0.249   7.9792  -0.2673   2.4505
 O62  C19   C   CR16  0  -0.307   6.6477   0.0341   2.4403
 O62  C20   C   CR6   0  -0.092   7.9078  -0.8347   0.0941
 O62  C21   C   CR66  0   0.120   6.5109  -0.5379   0.0575
 O62  C23   C   CR16  0  -0.397   4.5041   0.1930   1.2719
 O62  C28   C   CR16  0  -0.298   1.5004   0.1411   1.3039
 O62  C29   C   CR16  0  -0.324   0.1528   0.4388   1.3210
 O62  C30   C   CR6   0   0.386  -0.4604   0.9845   0.1919
 O62  C31   C   CR16  0  -0.362   0.2990   1.2170  -0.9504
 O62  C32   C   CR16  0  -0.299   1.6519   0.9056  -0.9522
 O62  O33   O   O2    0  -0.463  -1.7742   1.2567   0.3023
 O62  O35   O   O     0  -0.438   8.3730  -0.8572  -2.2528
 O62  O36   O   OH1   0  -0.590   9.7090  -1.9765  -0.8702
 O62  H6    H   HCH1  0   0.267  -4.0645   4.0351  -1.1923
 O62  H11   H   HCR6  0   0.291  -2.3405  -2.9670   2.5073
 O62  H12   H   HCR6  0   0.284  -2.0138  -4.4615   0.5680
 O62  H13   H   HCR6  0   0.291  -2.8662  -3.8163  -1.6614
 O62  H25   H   HCR6  0   0.258   3.7507  -0.5602  -1.9222
 O62  H26   H   HCR6  0   0.261   6.0968  -1.0438  -2.0136
 O62  H37   H   HCH2  0   0.243  -2.2538   0.8518  -1.6726
 O62  H37A  H   HCH2  0   0.253  -2.3048   2.5604  -1.2335
 O62  H7    H   HCH3  0   0.232  -7.0761   3.7352  -1.6532
 O62  H7A   H   HCH3  0   0.243  -6.0566   5.0547  -2.2216
 O62  H7B   H   HCH3  0   0.241  -5.8145   3.4275  -2.8521
 O62  H8    H   HCH3  0   0.241  -4.6363   4.3995   1.2000
 O62  H8A   H   HCH3  0   0.243  -5.3628   5.6281   0.1664
 O62  H8B   H   HCH3  0   0.232  -6.3587   4.3260   0.8139
 O62  H17   H   HCR6  0   0.276   9.6646  -0.9289   1.3078
 O62  H18   H   HCR6  0   0.269   8.5603  -0.1641   3.3567
 O62  H19   H   HCR6  0   0.266   6.1568   0.3784   3.3422
 O62  H23   H   HCR6  0   0.256   4.0752   0.5545   2.1992
 O62  H28   H   HCR6  0   0.256   1.9449  -0.2994   2.1876
 O62  H29   H   HCR6  0   0.257  -0.4416   0.2380   2.2036
 O62  H31   H   HCR6  0   0.285  -0.1349   1.6511  -1.8410
 O62  H32   H   HCR6  0   0.259   2.2232   1.1154  -1.8480
 O62  HO36  H   HOH1  0   0.487  10.2038  -2.1417  -1.6869
 O62  CL15  CL  CL    0  -0.102  -3.5967  -0.4456   2.7186
 O62  C34   C   C     0   0.494   8.6562  -1.2122  -1.1336

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
 O62  C3    C2    aromatic  1.356  0.020  1.356
 O62  C2    O1    aromatic  1.337  0.020  1.337
 O62  C2    C6    single    1.490  0.020  1.490
 O62  C37   C3    single    1.481  0.020  1.481
 O62  C4    C3    aromatic  1.419  0.020  1.419
 O62  C9    C4    single    1.471  0.020  1.471
 O62  C4    N5    aromatic  1.298  0.020  1.298
 O62  C7    C6    single    1.530  0.020  1.530
 O62  C6    C8    single    1.531  0.020  1.531
 O62  C6    H6    single    0.970  0.020  1.090
 O62  C11   C10   aromatic  1.384  0.020  1.384
 O62  C9    C10   aromatic  1.393  0.020  1.393
 O62  C10   CL15  single    1.726  0.020  1.726
 O62  C12   C11   aromatic  1.386  0.020  1.386
 O62  C11   H11   single    0.930  0.020  1.080
 O62  C13   C12   aromatic  1.386  0.020  1.386
 O62  C12   H12   single    0.930  0.020  1.080
 O62  C13   C14   aromatic  1.385  0.020  1.385
 O62  C13   H13   single    0.930  0.020  1.080
 O62  CL16  C14   single    1.729  0.020  1.729
 O62  C14   C9    aromatic  1.392  0.020  1.392
 O62  C19   C22   aromatic  1.414  0.020  1.414
 O62  C22   C21   aromatic  1.422  0.020  1.422
 O62  C22   C23   aromatic  1.412  0.020  1.412
 O62  C23   C24   aromatic  1.373  0.020  1.373
 O62  C24   C25   aromatic  1.416  0.020  1.416
 O62  C24   C27   single    1.474  0.020  1.474
 O62  C26   C25   aromatic  1.367  0.020  1.367
 O62  C25   H25   single    0.930  0.020  1.080
 O62  C21   C26   aromatic  1.417  0.020  1.417
 O62  C26   H26   single    0.930  0.020  1.080
 O62  C28   C27   aromatic  1.399  0.020  1.399
 O62  C27   C32   aromatic  1.392  0.020  1.392
 O62  O35   C34   double    1.208  0.020  1.208
 O62  C20   C34   single    1.487  0.020  1.487
 O62  C34   O36   single    1.327  0.020  1.327
 O62  O33   C37   single    1.419  0.020  1.419
 O62  C37   H37   single    0.970  0.020  1.090
 O62  C37   H37A  single    0.970  0.020  1.090
 O62  N5    O1    aromatic  1.361  0.020  1.361
 O62  C7    H7    single    0.970  0.020  1.090
 O62  C7    H7A   single    0.970  0.020  1.090
 O62  C7    H7B   single    0.970  0.020  1.090
 O62  C8    H8    single    0.970  0.020  1.090
 O62  C8    H8A   single    0.970  0.020  1.090
 O62  C8    H8B   single    0.970  0.020  1.090
 O62  C18   C17   aromatic  1.405  0.020  1.405
 O62  C17   C20   aromatic  1.377  0.020  1.377
 O62  C17   H17   single    0.930  0.020  1.080
 O62  C18   C19   aromatic  1.365  0.020  1.365
 O62  C18   H18   single    0.930  0.020  1.080
 O62  C19   H19   single    0.930  0.020  1.080
 O62  C20   C21   aromatic  1.429  0.020  1.429
 O62  C23   H23   single    0.930  0.020  1.080
 O62  C28   C29   aromatic  1.380  0.020  1.380
 O62  C28   H28   single    0.930  0.020  1.080
 O62  C29   C30   aromatic  1.396  0.020  1.396
 O62  C29   H29   single    0.930  0.020  1.080
 O62  C30   C31   aromatic  1.391  0.020  1.391
 O62  C30   O33   single    1.346  0.020  1.346
 O62  C32   C31   aromatic  1.388  0.020  1.388
 O62  C31   H31   single    0.930  0.020  1.080
 O62  C32   H32   single    0.930  0.020  1.080
 O62  O36   HO36  single    0.850  0.020  0.980

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
 O62  O1    C2   C6   117.92  3.000
 O62  C6    C2   C3   133.35  3.000
 O62  O1    C2   C3   108.73  3.000
 O62  C37   C3   C4   125.42  3.000
 O62  C4    C3   C2   103.48  3.000
 O62  C37   C3   C2   131.10  3.000
 O62  C9    C4   N5   122.23  3.000
 O62  N5    C4   C3   111.65  3.000
 O62  C9    C4   C3   126.11  3.000
 O62  H6    C6   C8   108.06  3.000
 O62  H6    C6   C7   108.12  3.000
 O62  C8    C6   C7   111.77  3.000
 O62  H6    C6   C2   106.26  3.000
 O62  C8    C6   C2   110.96  3.000
 O62  C7    C6   C2   111.42  3.000
 O62  CL15  C10  C9   119.28  3.000
 O62  CL15  C10  C11  118.95  3.000
 O62  C9    C10  C11  121.77  3.000
 O62  H11   C11  C12  120.58  3.000
 O62  H11   C11  C10  120.31  3.000
 O62  C12   C11  C10  119.10  3.000
 O62  H12   C12  C13  119.62  3.000
 O62  H12   C12  C11  119.60  3.000
 O62  C13   C12  C11  120.78  3.000
 O62  H13   C13  C14  120.36  3.000
 O62  H13   C13  C12  120.73  3.000
 O62  C14   C13  C12  118.91  3.000
 O62  CL16  C14  C9   118.91  3.000
 O62  C9    C14  C13  121.95  3.000
 O62  CL16  C14  C13  119.13  3.000
 O62  C23   C22  C21  120.21  3.000
 O62  C23   C22  C19  119.92  3.000
 O62  C21   C22  C19  119.87  3.000
 O62  C23   C24  C27  121.77  3.000
 O62  C27   C24  C25  120.60  3.000
 O62  C23   C24  C25  117.63  3.000
 O62  H25   C25  C26  118.62  3.000
 O62  H25   C25  C24  119.34  3.000
 O62  C26   C25  C24  122.03  3.000
 O62  H26   C26  C21  120.42  3.000
 O62  H26   C26  C25  118.35  3.000
 O62  C21   C26  C25  121.23  3.000
 O62  C32   C27  C28  117.56  3.000
 O62  C32   C27  C24  121.07  3.000
 O62  C28   C27  C24  121.37  3.000
 O62  H37A  C37  H37  107.36  3.000
 O62  H37A  C37  O33  111.33  3.000
 O62  H37   C37  O33  110.33  3.000
 O62  H37A  C37  C3   111.31  3.000
 O62  H37   C37  C3   109.91  3.000
 O62  O33   C37  C3   106.62  3.000
 O62  N5    O1   C2   110.46  3.000
 O62  O1    N5   C4   105.68  3.000
 O62  H7B   C7   H7A  107.84  3.000
 O62  H7B   C7   H7   108.30  3.000
 O62  H7A   C7   H7   107.80  3.000
 O62  H7B   C7   C6   111.42  3.000
 O62  H7A   C7   C6   109.76  3.000
 O62  H7    C7   C6   111.58  3.000
 O62  H8B   C8   H8A  107.86  3.000
 O62  H8B   C8   H8   108.23  3.000
 O62  H8A   C8   H8   107.87  3.000
 O62  H8B   C8   C6   111.58  3.000
 O62  H8A   C8   C6   109.76  3.000
 O62  H8    C8   C6   111.40  3.000
 O62  C14   C9   C10  117.48  3.000
 O62  C14   C9   C4   120.97  3.000
 O62  C10   C9   C4   121.49  3.000
 O62  H17   C17  C20  120.35  3.000
 O62  H17   C17  C18  118.33  3.000
 O62  C20   C17  C18  121.31  3.000
 O62  H18   C18  C19  120.62  3.000
 O62  H18   C18  C17  119.47  3.000
 O62  C19   C18  C17  119.91  3.000
 O62  H19   C19  C18  120.40  3.000
 O62  H19   C19  C22  118.87  3.000
 O62  C18   C19  C22  120.73  3.000
 O62  C21   C20  C17  119.96  3.000
 O62  C21   C20  C34  121.59  3.000
 O62  C17   C20  C34  118.38  3.000
 O62  C20   C21  C26  124.69  3.000
 O62  C20   C21  C22  118.20  3.000
 O62  C26   C21  C22  117.07  3.000
 O62  H23   C23  C24  120.44  3.000
 O62  H23   C23  C22  117.74  3.000
 O62  C24   C23  C22  121.81  3.000
 O62  H28   C28  C29  118.58  3.000
 O62  H28   C28  C27  120.00  3.000
 O62  C29   C28  C27  121.40  3.000
 O62  H29   C29  C30  119.39  3.000
 O62  H29   C29  C28  120.40  3.000
 O62  C30   C29  C28  120.21  3.000
 O62  O33   C30  C31  124.48  3.000
 O62  O33   C30  C29  116.19  3.000
 O62  C31   C30  C29  119.32  3.000
 O62  H31   C31  C32  118.68  3.000
 O62  H31   C31  C30  121.61  3.000
 O62  C32   C31  C30  119.70  3.000
 O62  H32   C32  C31  118.14  3.000
 O62  H32   C32  C27  120.04  3.000
 O62  C31   C32  C27  121.80  3.000
 O62  C30   O33  C37  119.03  3.000
 O62  HO36  O36  C34  109.63  3.000
 O62  O36   C34  O35  122.62  3.000
 O62  O36   C34  C20  112.44  3.000
 O62  O35   C34  C20  124.93  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
 O62  CONST_01  C9    C4   C3   C2    180.00   0.0  0
 O62  CONST_02  N5    C4   C3   C2      0.00   0.0  0
 O62  CONST_03  C4    N5   O1   C2      0.00   0.0  0
 O62  CONST_04  N5    O1   C2   C3      0.00   0.0  0
 O62  CONST_07  O1    N5   C4   C3      0.00   0.0  0
 O62  CONST_08  O1    C2   C3   C4      0.00   0.0  0
 O62  CONST_09  C11   C10  C9   C4    180.00   0.0  0
 O62  CONST_10  C13   C14  C9   C4    180.00   0.0  0
 O62  CONST_11  C13   C12  C11  C10     0.00   0.0  0
 O62  CONST_13  C13   C14  C9   C10     0.00   0.0  0
 O62  CONST_14  C14   C9   C10  C11     0.00   0.0  0
 O62  CONST_15  C14   C13  C12  C11     0.00   0.0  0
 O62  CONST_16  C9    C10  C11  C12     0.00   0.0  0
 O62  CONST_17  C9    C14  C13  C12     0.00   0.0  0
 O62  CONST_19  C17   C18  C19  C22     0.00   0.0  0
 O62  CONST_20  C25   C26  C21  C22     0.00   0.0  0
 O62  CONST_21  C17   C20  C21  C22     0.00   0.0  0
 O62  CONST_22  C25   C24  C23  C22     0.00   0.0  0
 O62  CONST_23  C27   C24  C23  C22   180.00   0.0  0
 O62  CONST_24  C19   C22  C23  C24   180.00   0.0  0
 O62  CONST_25  C21   C22  C23  C24     0.00   0.0  0
 O62  CONST_26  C21   C26  C25  C24     0.00   0.0  0
 O62  CONST_27  C29   C28  C27  C24   180.00   0.0  0
 O62  CONST_28  C31   C32  C27  C24   180.00   0.0  0
 O62  CONST_31  C20   C21  C26  C25   180.00   0.0  0
 O62  CONST_32  C23   C24  C25  C26     0.00   0.0  0
 O62  CONST_33  C27   C24  C25  C26   180.00   0.0  0
 O62  CONST_34  C19   C22  C21  C26   180.00   0.0  0
 O62  CONST_35  C23   C22  C21  C26     0.00   0.0  0
 O62  CONST_36  C17   C20  C21  C26   180.00   0.0  0
 O62  CONST_37  C30   C29  C28  C27     0.00   0.0  0
 O62  CONST_38  C30   C31  C32  C27     0.00   0.0  0
 O62  CONST_39  C9    C4   N5   O1    180.00   0.0  0
 O62  CONST_40  C21   C20  C17  C18     0.00   0.0  0
 O62  CONST_41  C21   C22  C19  C18     0.00   0.0  0
 O62  CONST_42  C23   C22  C19  C18   180.00   0.0  0
 O62  CONST_43  C20   C21  C22  C19     0.00   0.0  0
 O62  CONST_44  C20   C17  C18  C19     0.00   0.0  0
 O62  CONST_45  C23   C22  C21  C20   180.00   0.0  0
 O62  CONST_48  C31   C32  C27  C28     0.00   0.0  0
 O62  CONST_49  C31   C30  C29  C28     0.00   0.0  0
 O62  CONST_50  C32   C27  C28  C29     0.00   0.0  0
 O62  CONST_51  C32   C31  C30  C29     0.00   0.0  0
 O62  CONST_52  C6    C2   C3   C4    180.00   0.0  0
 O62  CONST_53  CL15  C10  C9   C4      0.00   0.0  0
 O62  CONST_54  CL16  C14  C9   C4      0.00   0.0  0
 O62  CONST_55  N5    O1   C2   C6    180.00   0.0  0
 O62  CONST_56  CL16  C14  C9   C10   180.00   0.0  0
 O62  CONST_57  CL15  C10  C11  C12   180.00   0.0  0
 O62  CONST_58  CL16  C14  C13  C12   180.00   0.0  0
 O62  CONST_59  CL15  C10  C9   C14   180.00   0.0  0
 O62  CONST_60  C34   C20  C21  C22   180.00   0.0  0
 O62  CONST_61  C34   C20  C21  C26     0.00   0.0  0
 O62  CONST_62  C18   C17  C20  C34   180.00   0.0  0
 O62  CONST_63  O1    C2   C3   C37   180.00   0.0  0
 O62  CONST_64  C9    C4   C3   C37     0.00   0.0  0
 O62  CONST_65  N5    C4   C3   C37   180.00   0.0  0
 O62  CONST_66  O33   C30  C29  C28   180.00   0.0  0
 O62  CONST_67  O33   C30  C31  C32   180.00   0.0  0
 O62  CONST_68  H12   C12  C11  C10   180.00   0.0  0
 O62  CONST_69  H13   C13  C12  C11   180.00   0.0  0
 O62  CONST_70  H11   C11  C12  C13   180.00   0.0  0
 O62  CONST_71  H18   C18  C19  C22   180.00   0.0  0
 O62  CONST_72  H26   C26  C21  C22   180.00   0.0  0
 O62  CONST_73  H28   C28  C27  C24     0.00   0.0  0
 O62  CONST_74  H32   C32  C27  C24     0.00   0.0  0
 O62  CONST_75  H23   C23  C24  C25   180.00   0.0  0
 O62  CONST_76  H25   C25  C24  C27     0.00   0.0  0
 O62  CONST_77  H29   C29  C28  C27   180.00   0.0  0
 O62  CONST_78  H31   C31  C32  C27   180.00   0.0  0
 O62  CONST_79  H19   C19  C18  C17   180.00   0.0  0
 O62  CONST_80  H17   C17  C18  C19   180.00   0.0  0
 O62  CONST_81  HO36  O36  C34  C20   180.00   0.0  0
 O62  Var_01    O33   C37  C3   C2    117.69  30.0  2
 O62  Var_02    C7    C6   C2   C3    121.04  30.0  2
 O62  Var_03    C29   C30  O33  C37  -167.22  30.0  2
 O62  Var_04    O35   C34  C20  C17  -148.38  30.0  2
 O62  Var_05    H7    C7   C6   C2     64.40  30.0  3
 O62  Var_06    H8    C8   C6   C2     56.52  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
 O62  plan-1  C2    0.020
 O62  plan-1  C3    0.020
 O62  plan-1  C4    0.020
 O62  plan-1  C6    0.020
 O62  plan-1  C37   0.020
 O62  plan-1  O1    0.020
 O62  plan-1  N5    0.020
 O62  plan-1  C9    0.020
 O62  plan-2  C4    0.020
 O62  plan-2  C10   0.020
 O62  plan-2  C11   0.020
 O62  plan-2  C12   0.020
 O62  plan-2  C13   0.020
 O62  plan-2  C14   0.020
 O62  plan-2  C9    0.020
 O62  plan-2  CL16  0.020
 O62  plan-2  H11   0.020
 O62  plan-2  H12   0.020
 O62  plan-2  H13   0.020
 O62  plan-2  CL15  0.020
 O62  plan-3  C24   0.020
 O62  plan-3  C27   0.020
 O62  plan-3  C28   0.020
 O62  plan-3  C29   0.020
 O62  plan-3  C30   0.020
 O62  plan-3  C31   0.020
 O62  plan-3  C32   0.020
 O62  plan-3  O33   0.020
 O62  plan-3  H28   0.020
 O62  plan-3  H29   0.020
 O62  plan-3  H31   0.020
 O62  plan-3  H32   0.020
 O62  plan-4  C22   0.020
 O62  plan-4  C24   0.020
 O62  plan-4  C25   0.020
 O62  plan-4  C26   0.020
 O62  plan-4  C27   0.020
 O62  plan-4  C17   0.020
 O62  plan-4  C18   0.020
 O62  plan-4  C19   0.020
 O62  plan-4  C20   0.020
 O62  plan-4  C21   0.020
 O62  plan-4  C23   0.020
 O62  plan-4  H25   0.020
 O62  plan-4  H26   0.020
 O62  plan-4  H17   0.020
 O62  plan-4  H18   0.020
 O62  plan-4  H19   0.020
 O62  plan-4  H23   0.020
 O62  plan-4  C34   0.020
 O62  plan-5  C20   0.020
 O62  plan-5  O35   0.020
 O62  plan-5  O36   0.020
 O62  plan-5  HO36  0.020
 O62  plan-5  C34   0.020

