# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:28:48 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(/C=C/c4cccc(c4)C(O)=O)c(Cl)c3
#
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
 708  708  '3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid'  ligand  65  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_708
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
 708  CL38  CL  CL    0  -0.120   2.1422   0.1010  -3.0543
 708  C37   C   CR6   0  -0.113   1.8015  -0.8398  -1.6344
 708  C25   C   CR6   0   0.207   2.7889  -1.0461  -0.6713
 708  C26   C   C1    0  -0.297   4.1417  -0.5164  -0.8143
 708  C27   C   C1    0  -0.293   4.9842  -0.2913   0.2024
 708  C28   C   CR6   0   0.188   6.3493   0.2181   0.0851
 708  C33   C   CR16  0  -0.338   7.0342   0.5628   1.2490
 708  C32   C   CR6   0  -0.062   8.3301   1.0683   1.2056
 708  C34   C   C     0   0.537   8.9882   1.4152   2.4907
 708  O36   O   OH1   0  -0.593  10.2139   1.8929   2.3328
 708  O35   O   O     0  -0.437   8.4655   1.2788   3.5710
 708  C31   C   CR16  0  -0.277   8.9657   1.2320  -0.0225
 708  C30   C   CR16  0  -0.218   8.2965   0.8830  -1.1879
 708  C29   C   CR16  0  -0.321   7.0084   0.3806  -1.1389
 708  C24   C   CR16  0  -0.329   2.4060  -1.8074   0.4427
 708  C23   C   CR16  0  -0.316   1.1259  -2.2854   0.6088
 708  C39   C   CR16  0  -0.300   0.5084  -1.3243  -1.5064
 708  C22   C   CR6   0   0.373   0.1578  -2.0328  -0.3642
 708  O21   O   O2    0  -0.471  -1.0813  -2.5002  -0.1259
 708  C20   C   CH2   0  -0.304  -2.1758  -1.9120  -0.8219
 708  C19   C   CR5   0  -0.202  -3.3847  -2.0332   0.0273
 708  C4    C   CR5   0   0.493  -4.5979  -2.5481  -0.2938
 708  C2    C   CH1   0  -0.368  -5.1502  -3.1502  -1.5394
 708  C3    C   CH3   0  -0.651  -5.7265  -4.5437  -1.2870
 708  C1    C   CH3   0  -0.647  -6.1841  -2.2200  -2.1805
 708  C7    C   CR5   0   0.297  -3.5464  -1.5930   1.3757
 708  N6    N   N     0  -0.182  -4.7535  -1.8503   1.7995
 708  O5    O   O     0  -0.351  -5.4121  -2.4350   0.7564
 708  C8    C   CH2   0  -0.762  -2.5990  -0.8696   2.2404
 708  S9    S   SH1   0   0.343  -2.9409   1.0575   2.3373
 708  O10   O   OH1   0  -0.882  -3.6151   2.8227   2.3302
 708  C11   C   CR6   0   0.034  -2.5913   1.2866   0.6084
 708  C17   C   CR6   0  -0.028  -3.5750   1.3690  -0.3762
 708  CL18  CL  CL    0  -0.083  -5.2411   1.1783   0.0152
 708  C16   C   CR16  0  -0.203  -3.2351   1.5956  -1.6997
 708  C15   C   CR16  0  -0.270  -1.9049   1.7672  -2.0508
 708  C14   C   CR16  0  -0.194  -0.9116   1.6939  -1.0904
 708  C12   C   CR6   0  -0.058  -1.2617   1.4477   0.2278
 708  CL13  CL  CL    0  -0.078  -0.0071   1.3193   1.4055
 708  H26   H   H     0   0.257   4.4598  -0.2842  -1.8237
 708  H27   H   H     0   0.255   4.6507  -0.4675   1.2204
 708  H33   H   HCR6  0   0.263   6.5433   0.4347   2.2059
 708  HO36  H   HOH1  0   0.489  10.6016   2.1007   3.1958
 708  H31   H   HCR6  0   0.271   9.9720   1.6217  -0.0842
 708  H30   H   HCR6  0   0.270   8.7890   1.0021  -2.1436
 708  H29   H   HCR6  0   0.264   6.5204   0.1082  -2.0658
 708  H24   H   HCR6  0   0.264   3.1427  -2.0300   1.2035
 708  H23   H   HCR6  0   0.273   0.8649  -2.8564   1.4905
 708  H39   H   HCR6  0   0.308  -0.2021  -1.1438  -2.3009
 708  H20   H   HCH2  0   0.237  -1.9644  -0.8596  -1.0252
 708  H20A  H   HCH2  0   0.259  -2.3243  -2.4003  -1.7898
 708  H2    H   HCH1  0   0.265  -4.3123  -3.2503  -2.2351
 708  H3    H   HCH3  0   0.231  -6.5922  -4.5075  -0.6251
 708  H3A   H   HCH3  0   0.242  -6.0498  -4.9849  -2.2298
 708  H3B   H   HCH3  0   0.240  -4.9849  -5.2087  -0.8441
 708  H1    H   HCH3  0   0.235  -5.7641  -1.2345  -2.3828
 708  H1A   H   HCH3  0   0.242  -6.5229  -2.6413  -3.1270
 708  H1B   H   HCH3  0   0.231  -7.0562  -2.0914  -1.5387
 708  H8    H   HCH2  0   0.301  -2.7126  -1.1713   3.2836
 708  H8A   H   HCH2  0   0.285  -1.5631  -1.0293   1.9509
 708  HO10  H   HOH1  0   0.413  -2.8632   3.3850   2.5491
 708  H16   H   HCR6  0   0.297  -4.0096   1.6422  -2.4522
 708  H15   H   HCR6  0   0.290  -1.6427   1.9524  -3.0830
 708  H14   H   HCR6  0   0.292   0.1275   1.8226  -1.3582
 708  HS9   H   HSH1  0   0.304  -4.2412   0.7563   2.4301

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
 708  CL38  C37   single    1.737  0.020  1.737
 708  C25   C37   aromatic  1.395  0.020  1.395
 708  C37   C39   aromatic  1.387  0.020  1.387
 708  C26   C25   single    1.460  0.020  1.460
 708  C25   C24   aromatic  1.403  0.020  1.403
 708  C27   C26   double    1.339  0.020  1.339
 708  C26   H26   single    0.930  0.020  1.080
 708  C28   C27   single    1.462  0.020  1.462
 708  C27   H27   single    0.930  0.020  1.080
 708  C33   C28   aromatic  1.394  0.020  1.394
 708  C29   C28   aromatic  1.400  0.020  1.400
 708  C32   C33   aromatic  1.392  0.020  1.392
 708  C33   H33   single    0.930  0.020  1.080
 708  C34   C32   single    1.485  0.020  1.485
 708  C31   C32   aromatic  1.392  0.020  1.392
 708  O35   C34   double    1.208  0.020  1.208
 708  C34   O36   single    1.325  0.020  1.325
 708  O36   HO36  single    0.850  0.020  0.980
 708  C31   C30   aromatic  1.388  0.020  1.388
 708  C31   H31   single    0.930  0.020  1.080
 708  C30   C29   aromatic  1.383  0.020  1.383
 708  C30   H30   single    0.930  0.020  1.080
 708  C29   H29   single    0.930  0.020  1.080
 708  C24   C23   aromatic  1.376  0.020  1.376
 708  C24   H24   single    0.930  0.020  1.080
 708  C23   C22   aromatic  1.396  0.020  1.396
 708  C23   H23   single    0.930  0.020  1.080
 708  C39   C22   aromatic  1.389  0.020  1.389
 708  C39   H39   single    0.930  0.020  1.080
 708  C22   O21   single    1.346  0.020  1.346
 708  O21   C20   single    1.424  0.020  1.424
 708  C20   C19   single    1.482  0.020  1.482
 708  C20   H20   single    0.970  0.020  1.090
 708  C20   H20A  single    0.970  0.020  1.090
 708  C4    C19   aromatic  1.357  0.020  1.357
 708  C19   C7    aromatic  1.428  0.020  1.428
 708  C2    C4    single    1.490  0.020  1.490
 708  C4    O5    aromatic  1.334  0.020  1.334
 708  C1    C2    single    1.531  0.020  1.531
 708  C2    C3    single    1.529  0.020  1.529
 708  C2    H2    single    0.970  0.020  1.090
 708  C3    H3    single    0.970  0.020  1.090
 708  C3    H3A   single    0.970  0.020  1.090
 708  C3    H3B   single    0.970  0.020  1.090
 708  C1    H1    single    0.970  0.020  1.090
 708  C1    H1A   single    0.970  0.020  1.090
 708  C1    H1B   single    0.970  0.020  1.090
 708  C7    C8    single    1.473  0.020  1.473
 708  C7    N6    aromatic  1.305  0.020  1.305
 708  O5    N6    aromatic  1.365  0.020  1.365
 708  C8    S9    single    1.960  0.020  1.960
 708  C8    H8    single    0.970  0.020  1.090
 708  C8    H8A   single    0.970  0.020  1.090
 708  C11   S9    single    1.779  0.020  1.779
 708  S9    O10   single    1.890  0.020  1.890
 708  O10   HO10  single    0.850  0.020  0.980
 708  C17   C11   aromatic  1.394  0.020  1.394
 708  C12   C11   aromatic  1.392  0.020  1.392
 708  C16   C17   aromatic  1.385  0.020  1.385
 708  CL18  C17   single    1.722  0.020  1.722
 708  C15   C16   aromatic  1.386  0.020  1.386
 708  C16   H16   single    0.930  0.020  1.080
 708  C15   C14   aromatic  1.384  0.020  1.384
 708  C15   H15   single    0.930  0.020  1.080
 708  C14   C12   aromatic  1.386  0.020  1.386
 708  C14   H14   single    0.930  0.020  1.080
 708  C12   CL13  single    1.726  0.020  1.726
 708  S9    HS9   single    1.200  0.020  1.300

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
 708  C39   C37  C25   123.01  3.000
 708  C39   C37  CL38  116.59  3.000
 708  C25   C37  CL38  120.38  3.000
 708  C24   C25  C26   121.85  3.000
 708  C24   C25  C37   115.82  3.000
 708  C26   C25  C37   122.33  3.000
 708  H26   C26  C27   119.11  3.000
 708  H26   C26  C25   116.17  3.000
 708  C27   C26  C25   124.71  3.000
 708  H27   C27  C28   114.75  3.000
 708  H27   C27  C26   119.42  3.000
 708  C28   C27  C26   125.80  3.000
 708  C29   C28  C33   118.05  3.000
 708  C29   C28  C27   123.40  3.000
 708  C33   C28  C27   118.56  3.000
 708  H33   C33  C32   119.51  3.000
 708  H33   C33  C28   119.07  3.000
 708  C32   C33  C28   121.42  3.000
 708  C31   C32  C34   122.25  3.000
 708  C31   C32  C33   119.69  3.000
 708  C34   C32  C33   118.07  3.000
 708  O35   C34  O36   123.21  3.000
 708  O36   C34  C32   113.02  3.000
 708  O35   C34  C32   123.78  3.000
 708  HO36  O36  C34   109.97  3.000
 708  H31   C31  C30   119.43  3.000
 708  H31   C31  C32   121.18  3.000
 708  C30   C31  C32   119.39  3.000
 708  H30   C30  C29   119.68  3.000
 708  H30   C30  C31   119.63  3.000
 708  C29   C30  C31   120.69  3.000
 708  H29   C29  C30   118.74  3.000
 708  H29   C29  C28   120.49  3.000
 708  C30   C29  C28   120.77  3.000
 708  H24   C24  C23   118.48  3.000
 708  H24   C24  C25   118.96  3.000
 708  C23   C24  C25   122.56  3.000
 708  H23   C23  C22   119.74  3.000
 708  H23   C23  C24   120.38  3.000
 708  C22   C23  C24   119.87  3.000
 708  H39   C39  C22   121.58  3.000
 708  H39   C39  C37   119.12  3.000
 708  C22   C39  C37   119.30  3.000
 708  O21   C22  C39   123.72  3.000
 708  O21   C22  C23   116.90  3.000
 708  C39   C22  C23   119.38  3.000
 708  C20   O21  C22   118.53  3.000
 708  H20A  C20  H20   106.95  3.000
 708  H20A  C20  C19   111.08  3.000
 708  H20   C20  C19   110.07  3.000
 708  H20A  C20  O21   110.62  3.000
 708  H20   C20  O21   109.88  3.000
 708  C19   C20  O21   108.24  3.000
 708  C7    C19  C4    103.85  3.000
 708  C7    C19  C20   127.47  3.000
 708  C4    C19  C20   128.66  3.000
 708  O5    C4   C2    117.80  3.000
 708  O5    C4   C19   109.11  3.000
 708  C2    C4   C19   133.08  3.000
 708  H2    C2   C1    107.85  3.000
 708  H2    C2   C3    108.08  3.000
 708  C1    C2   C3    111.61  3.000
 708  H2    C2   C4    106.55  3.000
 708  C3    C2   C4    111.72  3.000
 708  C1    C2   C4    110.79  3.000
 708  H3B   C3   H3A   107.83  3.000
 708  H3B   C3   H3    108.29  3.000
 708  H3A   C3   H3    107.64  3.000
 708  H3B   C3   C2    111.51  3.000
 708  H3A   C3   C2    109.75  3.000
 708  H3    C3   C2    111.66  3.000
 708  H1B   C1   H1A   107.94  3.000
 708  H1B   C1   H1    108.10  3.000
 708  H1A   C1   H1    107.94  3.000
 708  H1B   C1   C2    111.42  3.000
 708  H1A   C1   C2    109.79  3.000
 708  H1    C1   C2    111.51  3.000
 708  C8    C7   N6    120.08  3.000
 708  N6    C7   C19   110.53  3.000
 708  C8    C7   C19   129.28  3.000
 708  O5    N6   C7    106.41  3.000
 708  N6    O5   C4    110.09  3.000
 708  H8A   C8   H8    108.23  3.000
 708  H8A   C8   S9    108.89  3.000
 708  H8    C8   S9    101.91  3.000
 708  H8A   C8   C7    112.61  3.000
 708  H8    C8   C7    111.00  3.000
 708  S9    C8   C7    113.57  3.000
 708  HS9   S9   C11   106.71  3.000
 708  HS9   S9   O10    82.17  3.000
 708  C11   S9   O10    86.91  3.000
 708  HS9   S9   C8     87.22  3.000
 708  O10   S9   C8    168.74  3.000
 708  C11   S9   C8     92.54  3.000
 708  HO10  O10  S9    105.41  3.000
 708  C12   C11  C17   118.29  3.000
 708  C12   C11  S9    117.93  3.000
 708  C17   C11  S9    123.73  3.000
 708  C16   C17  CL18  118.21  3.000
 708  CL18  C17  C11   121.04  3.000
 708  C16   C17  C11   120.75  3.000
 708  H16   C16  C15   120.39  3.000
 708  H16   C16  C17   119.76  3.000
 708  C15   C16  C17   119.85  3.000
 708  H15   C15  C14   119.85  3.000
 708  H15   C15  C16   119.72  3.000
 708  C14   C15  C16   120.43  3.000
 708  H14   C14  C12   119.98  3.000
 708  H14   C14  C15   120.80  3.000
 708  C12   C14  C15   119.22  3.000
 708  CL13  C12  C14   118.60  3.000
 708  CL13  C12  C11   119.94  3.000
 708  C14   C12  C11   121.45  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
 708  CONST_01  C23   C24  C25  C37      0.00   0.0  0
 708  CONST_02  C23   C22  C39  C37      0.00   0.0  0
 708  CONST_03  C22   C39  C37  C25      0.00   0.0  0
 708  CONST_04  C22   C23  C24  C25      0.00   0.0  0
 708  CONST_05  C31   C32  C33  C28      0.00   0.0  0
 708  CONST_06  C31   C30  C29  C28      0.00   0.0  0
 708  CONST_07  C30   C29  C28  C33      0.00   0.0  0
 708  CONST_08  C30   C31  C32  C33      0.00   0.0  0
 708  CONST_09  C29   C28  C33  C32      0.00   0.0  0
 708  CONST_10  C29   C30  C31  C32      0.00   0.0  0
 708  CONST_11  C39   C37  C25  C24      0.00   0.0  0
 708  CONST_12  C39   C22  C23  C24      0.00   0.0  0
 708  CONST_13  N6    O5   C4   C19      0.00   0.0  0
 708  CONST_14  O5    N6   C7   C19      0.00   0.0  0
 708  CONST_15  N6    C7   C19  C4       0.00   0.0  0
 708  CONST_16  C7    N6   O5   C4       0.00   0.0  0
 708  CONST_17  O5    C4   C19  C7       0.00   0.0  0
 708  CONST_18  C15   C16  C17  C11      0.00   0.0  0
 708  CONST_19  C15   C14  C12  C11      0.00   0.0  0
 708  CONST_20  C14   C12  C11  C17      0.00   0.0  0
 708  CONST_21  C14   C15  C16  C17      0.00   0.0  0
 708  CONST_22  C12   C11  C17  C16      0.00   0.0  0
 708  CONST_23  C12   C14  C15  C16      0.00   0.0  0
 708  CONST_24  C24   C25  C37  CL38   180.00   0.0  0
 708  CONST_25  C22   C39  C37  CL38   180.00   0.0  0
 708  CONST_26  O21   C22  C39  C37    180.00   0.0  0
 708  CONST_27  C39   C37  C25  C26    180.00   0.0  0
 708  CONST_28  C23   C24  C25  C26    180.00   0.0  0
 708  CONST_29  C32   C33  C28  C27    180.00   0.0  0
 708  CONST_30  C30   C29  C28  C27    180.00   0.0  0
 708  CONST_31  C34   C32  C33  C28    180.00   0.0  0
 708  CONST_32  C30   C31  C32  C34    180.00   0.0  0
 708  CONST_33  O21   C22  C23  C24    180.00   0.0  0
 708  CONST_34  O5    C4   C19  C20    180.00   0.0  0
 708  CONST_35  N6    C7   C19  C20    180.00   0.0  0
 708  CONST_36  C8    C7   C19  C4     180.00   0.0  0
 708  CONST_37  C7    C19  C4   C2     180.00   0.0  0
 708  CONST_38  N6    O5   C4   C2     180.00   0.0  0
 708  CONST_39  C8    C7   N6   O5     180.00   0.0  0
 708  CONST_40  C16   C17  C11  S9     180.00   0.0  0
 708  CONST_41  C14   C12  C11  S9     180.00   0.0  0
 708  CONST_42  CL13  C12  C11  C17    180.00   0.0  0
 708  CONST_43  C12   C11  C17  CL18   180.00   0.0  0
 708  CONST_44  C15   C16  C17  CL18   180.00   0.0  0
 708  CONST_45  CL13  C12  C14  C15    180.00   0.0  0
 708  CONST_46  H24   C24  C25  C37    180.00   0.0  0
 708  CONST_47  H39   C39  C37  C25    180.00   0.0  0
 708  CONST_48  H23   C23  C24  C25    180.00   0.0  0
 708  CONST_49  H30   C30  C29  C28    180.00   0.0  0
 708  CONST_50  H29   C29  C28  C33    180.00   0.0  0
 708  CONST_51  H31   C31  C32  C33    180.00   0.0  0
 708  CONST_52  H33   C33  C32  C31    180.00   0.0  0
 708  CONST_53  H16   C16  C17  C11    180.00   0.0  0
 708  CONST_54  H14   C14  C12  C11    180.00   0.0  0
 708  CONST_55  H15   C15  C16  C17    180.00   0.0  0
 708  CONST_56  HO36  O36  C34  C32    180.00   0.0  0
 708  Var_01    C28   C27  C26  C25    178.99   0.0  2
 708  Var_02    C27   C26  C25  C37    157.15  30.0  2
 708  Var_03    C33   C28  C27  C26    171.67  30.0  2
 708  Var_04    O35   C34  C32  C33      0.32  30.0  3
 708  Var_05    C19   C20  O21  C22   -151.22  30.0  3
 708  Var_06    C4    C19  C20  O21   -127.42  30.0  2
 708  Var_07    C1    C2   C4   C19   -109.68  30.0  2
 708  Var_08    S9    C8   C7   C19     99.45  30.0  2
 708  Var_09    H1    C1   C2   C4      56.26  30.0  3
 708  Var_10    H3    C3   C2   C4      65.12  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
 708  chir_01  S9  C8  C11  O10  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
 708  plan-1  C20   0.020
 708  plan-1  C19   0.020
 708  plan-1  C4    0.020
 708  plan-1  C2    0.020
 708  plan-1  C7    0.020
 708  plan-1  N6    0.020
 708  plan-1  O5    0.020
 708  plan-1  C8    0.020
 708  plan-2  CL38  0.020
 708  plan-2  C37   0.020
 708  plan-2  C25   0.020
 708  plan-2  C26   0.020
 708  plan-2  C24   0.020
 708  plan-2  C23   0.020
 708  plan-2  C39   0.020
 708  plan-2  C22   0.020
 708  plan-2  O21   0.020
 708  plan-2  H24   0.020
 708  plan-2  H23   0.020
 708  plan-2  H39   0.020
 708  plan-3  C27   0.020
 708  plan-3  C28   0.020
 708  plan-3  C33   0.020
 708  plan-3  C32   0.020
 708  plan-3  C34   0.020
 708  plan-3  C31   0.020
 708  plan-3  C30   0.020
 708  plan-3  C29   0.020
 708  plan-3  H33   0.020
 708  plan-3  H31   0.020
 708  plan-3  H30   0.020
 708  plan-3  H29   0.020
 708  plan-4  S9    0.020
 708  plan-4  C11   0.020
 708  plan-4  C17   0.020
 708  plan-4  CL18  0.020
 708  plan-4  C16   0.020
 708  plan-4  C15   0.020
 708  plan-4  C14   0.020
 708  plan-4  C12   0.020
 708  plan-4  CL13  0.020
 708  plan-4  H16   0.020
 708  plan-4  H15   0.020
 708  plan-4  H14   0.020
 708  plan-5  C32   0.020
 708  plan-5  C34   0.020
 708  plan-5  O36   0.020
 708  plan-5  O35   0.020
 708  plan-5  HO36  0.020
 708  plan-6  C25   0.020
 708  plan-6  C26   0.020
 708  plan-6  C27   0.020
 708  plan-6  C28   0.020
 708  plan-6  H26   0.020
 708  plan-6  H27   0.020

