# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:49:07 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)c5c(Cl)cncc5Cl
#
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
 643  643  '6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid'  ligand  63  38  .  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_643
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
 643  C4    C   CR16  0  -0.353   -5.3478   1.8969   0.0838
 643  C5    C   CR5   0  -0.209   -7.7388   0.8949   0.4591
 643  C6    C   CR56  0   0.084   -6.3182   0.9065   0.2609
 643  C7    C   CR56  0   0.388   -5.9096  -0.4397   0.2677
 643  C15   C   CR16  0  -0.278   -1.5998  -0.9767   0.7511
 643  C17   C   CR6   0   0.085   -1.4421   0.1896  -1.3458
 643  C21   C   CR6   0   0.309    3.8338   1.0089  -0.2365
 643  C22   C   CR6   0  -0.191    3.5786   1.7457   0.9125
 643  C26   C   CR6   0  -0.175    3.3344   1.5242  -1.4262
 643  C28   C   CR5   0  -0.182    3.9678  -1.5312   0.1525
 643  C1    C   CR16  0  -0.293   -4.0313   1.5176  -0.0836
 643  C2    C   CR6   0   0.027   -3.6330   0.1659  -0.0830
 643  C3    C   CR16  0  -0.359   -4.5849  -0.8271   0.0983
 643  N8    N   NR5   0  -0.522   -7.0233  -1.2229   0.4613
 643  C9    C   CR15  0   0.013   -8.1064  -0.4284   0.5740
 643  C11   C   C     0   0.453   -8.6133   2.0474   0.5323
 643  O12   O   O     0  -0.459   -8.2407   3.1972   0.4321
 643  O13   O   OH1   0  -0.608   -9.8915   1.7181   0.7252
 643  C14   C   CR16  0  -0.379   -0.2662  -1.3575   0.6805
 643  C16   C   CR6   0   0.026   -2.2059  -0.2019  -0.2321
 643  C18   C   CR16  0  -0.383   -0.1098  -0.1907  -1.4153
 643  C19   C   CR6   0   0.400    0.4884  -0.9513  -0.4123
 643  O20   O   O2    0  -0.471    1.7905  -1.2537  -0.5978
 643  C23   C   CR16  0  -0.010    2.8673   2.9347   0.8354
 643  N24   N   N     0  -0.393    2.4081   3.4030  -0.3126
 643  C25   C   CR16  0  -0.013    2.6300   2.7190  -1.4230
 643  C27   C   CR5   0   0.235    4.5420  -0.2782  -0.1802
 643  C29   C   CR5   0   0.489    5.0122  -2.3903   0.0487
 643  O30   O   O     0  -0.345    6.1032  -1.7003  -0.3030
 643  N31   N   N     0  -0.136    5.8065  -0.3823  -0.4514
 643  CL32  CL  CL    0  -0.080    4.1356   1.1834   2.4400
 643  C33   C   CH1   0  -0.376    5.1459  -3.8614   0.2388
 643  C34   C   CH3   0  -0.650    5.4987  -4.5560  -1.0783
 643  C35   C   CH3   0  -0.651    6.1536  -4.1931   1.3410
 643  C36   C   CH2   0  -0.306    2.5427  -1.7572   0.4928
 643  CL37  CL  CL    0  -0.080    3.5572   0.6766  -2.9031
 643  H4    H   HCR6  0   0.247   -5.6162   2.9439   0.0864
 643  H10   H   HCH3  0   0.262   -6.3332  -3.0137   1.2903
 643  H10A  H   HCH3  0   0.272   -8.0173  -3.0171   0.7586
 643  H10B  H   HCH3  0   0.262   -6.7163  -3.0903  -0.4387
 643  H15   H   HCR6  0   0.253   -2.1809  -1.2889   1.6104
 643  H1    H   HCR6  0   0.248   -3.2768   2.2855  -0.1965
 643  H3    H   HCR6  0   0.268   -4.2984  -1.8719   0.0950
 643  H9    H   HCR5  0   0.307   -9.0829  -0.8579   0.7348
 643  H14   H   HCR6  0   0.279    0.1511  -1.9640   1.4731
 643  H18   H   HCR6  0   0.242    0.4843   0.0993  -2.2744
 643  H23   H   HCR6  0   0.300    2.6713   3.5137   1.7298
 643  H25   H   HCR6  0   0.300    2.2374   3.1235  -2.3481
 643  H33   H   HCH1  0   0.269    4.1631  -4.2178   0.5585
 643  H34   H   HCH3  0   0.232    6.4819  -4.2540  -1.4410
 643  H34A  H   HCH3  0   0.244    5.5158  -5.6359  -0.9315
 643  H34B  H   HCH3  0   0.242    4.7656  -4.3358  -1.8543
 643  H35   H   HCH3  0   0.242    5.8870  -3.7139   2.2830
 643  H35A  H   HCH3  0   0.244    6.1734  -5.2699   1.5077
 643  H35B  H   HCH3  0   0.232    7.1620  -3.8790   1.0702
 643  H36   H   HCH2  0   0.254    2.3386  -2.8184   0.6659
 643  H36A  H   HCH2  0   0.245    2.2853  -1.2239   1.4149
 643  H38   H   HCH3  0   0.249   -2.0839   2.0521  -2.2282
 643  H38A  H   HCH3  0   0.251   -1.4135   0.9005  -3.3703
 643  H38B  H   HCH3  0   0.246   -3.0379   0.6653  -2.7207
 643  HO13  H   HOH1  0   0.482  -10.4314   2.5203   0.7720
 643  C10   C   CH3   0  -0.533   -7.0180  -2.6661   0.5183
 643  C38   C   CH3   0  -0.744   -2.0273   0.9907  -2.4747

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
 643  C4   C6    aromatic  1.398  0.020  1.398
 643  C4   C1    aromatic  1.380  0.020  1.380
 643  C5   C6    aromatic  1.434  0.020  1.434
 643  C5   C9    aromatic  1.378  0.020  1.378
 643  C5   C11   single    1.448  0.020  1.448
 643  C6   C7    aromatic  1.407  0.020  1.407
 643  C7   C3    aromatic  1.391  0.020  1.391
 643  C7   N8    aromatic  1.375  0.020  1.375
 643  C10  N8    single    1.444  0.020  1.444
 643  C15  C14   aromatic  1.389  0.020  1.389
 643  C15  C16   aromatic  1.391  0.020  1.391
 643  C17  C16   aromatic  1.406  0.020  1.406
 643  C17  C18   aromatic  1.387  0.020  1.387
 643  C17  C38   single    1.503  0.020  1.503
 643  C21  C22   aromatic  1.389  0.020  1.389
 643  C21  C26   aromatic  1.389  0.020  1.389
 643  C21  C27   single    1.470  0.020  1.470
 643  C22  C23   aromatic  1.388  0.020  1.388
 643  C22  CL32  single    1.720  0.020  1.720
 643  C26  C25   aromatic  1.387  0.020  1.387
 643  C26  CL37  single    1.717  0.020  1.717
 643  C28  C27   aromatic  1.418  0.020  1.418
 643  C28  C29   aromatic  1.356  0.020  1.356
 643  C28  C36   single    1.482  0.020  1.482
 643  C1   C2    aromatic  1.409  0.020  1.409
 643  C2   C3    aromatic  1.387  0.020  1.387
 643  C2   C16   single    1.481  0.020  1.481
 643  N8   C9    aromatic  1.348  0.020  1.348
 643  C11  O12   double    1.213  0.020  1.213
 643  C11  O13   single    1.334  0.020  1.334
 643  C14  C19   aromatic  1.389  0.020  1.389
 643  C18  C19   aromatic  1.394  0.020  1.394
 643  C19  O20   single    1.350  0.020  1.350
 643  O20  C36   single    1.417  0.020  1.417
 643  C23  N24   aromatic  1.322  0.020  1.322
 643  N24  C25   aromatic  1.323  0.020  1.323
 643  C27  N31   aromatic  1.297  0.020  1.297
 643  C29  O30   aromatic  1.338  0.020  1.338
 643  C29  C33   single    1.489  0.020  1.489
 643  O30  N31   aromatic  1.359  0.020  1.359
 643  C33  C34   single    1.530  0.020  1.530
 643  C33  C35   single    1.530  0.020  1.530
 643  C4   H4    single    0.930  0.020  1.080
 643  C10  H10   single    0.970  0.020  1.090
 643  C10  H10A  single    0.970  0.020  1.090
 643  C10  H10B  single    0.970  0.020  1.090
 643  C15  H15   single    0.930  0.020  1.080
 643  C1   H1    single    0.930  0.020  1.080
 643  C3   H3    single    0.930  0.020  1.080
 643  C9   H9    single    0.930  0.020  1.080
 643  C14  H14   single    0.930  0.020  1.080
 643  C18  H18   single    0.930  0.020  1.080
 643  C23  H23   single    0.930  0.020  1.080
 643  C25  H25   single    0.930  0.020  1.080
 643  C33  H33   single    0.970  0.020  1.090
 643  C34  H34   single    0.970  0.020  1.090
 643  C34  H34A  single    0.970  0.020  1.090
 643  C34  H34B  single    0.970  0.020  1.090
 643  C35  H35   single    0.970  0.020  1.090
 643  C35  H35A  single    0.970  0.020  1.090
 643  C35  H35B  single    0.970  0.020  1.090
 643  C36  H36   single    0.970  0.020  1.090
 643  C36  H36A  single    0.970  0.020  1.090
 643  C38  H38   single    0.970  0.020  1.090
 643  C38  H38A  single    0.970  0.020  1.090
 643  C38  H38B  single    0.970  0.020  1.090
 643  O13  HO13  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
 643  H4    C4   C1    120.22  3.000
 643  H4    C4   C6    120.90  3.000
 643  C1    C4   C6    118.87  3.000
 643  C11   C5   C9    126.78  3.000
 643  C11   C5   C6    126.76  3.000
 643  C9    C5   C6    106.46  3.000
 643  C7    C6   C5    106.22  3.000
 643  C7    C6   C4    118.49  3.000
 643  C5    C6   C4    135.30  3.000
 643  N8    C7   C3    129.05  3.000
 643  N8    C7   C6    108.08  3.000
 643  C3    C7   C6    122.87  3.000
 643  H15   C15  C16   119.17  3.000
 643  H15   C15  C14   118.45  3.000
 643  C16   C15  C14   122.37  3.000
 643  C38   C17  C18   118.85  3.000
 643  C38   C17  C16   122.13  3.000
 643  C18   C17  C16   119.02  3.000
 643  C27   C21  C26   122.04  3.000
 643  C27   C21  C22   121.43  3.000
 643  C26   C21  C22   116.47  3.000
 643  CL32  C22  C23   119.70  3.000
 643  CL32  C22  C21   120.11  3.000
 643  C23   C22  C21   120.19  3.000
 643  CL37  C26  C25   119.54  3.000
 643  CL37  C26  C21   120.45  3.000
 643  C25   C26  C21   120.00  3.000
 643  C36   C28  C29   131.39  3.000
 643  C36   C28  C27   125.30  3.000
 643  C29   C28  C27   103.29  3.000
 643  H1    C1   C2    118.92  3.000
 643  H1    C1   C4    118.85  3.000
 643  C2    C1   C4    122.22  3.000
 643  C16   C2   C3    119.76  3.000
 643  C16   C2   C1    120.69  3.000
 643  C3    C2   C1    119.52  3.000
 643  H3    C3   C2    120.56  3.000
 643  H3    C3   C7    121.40  3.000
 643  C2    C3   C7    118.04  3.000
 643  C9    N8   C10   126.06  3.000
 643  C9    N8   C7    109.08  3.000
 643  C10   N8   C7    124.86  3.000
 643  H9    C9   N8    120.33  3.000
 643  H9    C9   C5    129.50  3.000
 643  N8    C9   C5    110.16  3.000
 643  O13   C11  O12   122.70  3.000
 643  O13   C11  C5    112.92  3.000
 643  O12   C11  C5    124.38  3.000
 643  HO13  O13  C11   109.68  3.000
 643  H14   C14  C19   122.07  3.000
 643  H14   C14  C15   119.14  3.000
 643  C19   C14  C15   118.79  3.000
 643  C2    C16  C17   122.28  3.000
 643  C2    C16  C15   119.15  3.000
 643  C17   C16  C15   118.57  3.000
 643  H18   C18  C19   118.76  3.000
 643  H18   C18  C17   119.51  3.000
 643  C19   C18  C17   121.72  3.000
 643  O20   C19  C18   115.94  3.000
 643  O20   C19  C14   124.53  3.000
 643  C18   C19  C14   119.52  3.000
 643  C36   O20  C19   119.07  3.000
 643  H23   C23  N24   117.70  3.000
 643  H23   C23  C22   120.31  3.000
 643  N24   C23  C22   121.99  3.000
 643  C25   N24  C23   119.18  3.000
 643  H25   C25  N24   117.58  3.000
 643  H25   C25  C26   120.25  3.000
 643  N24   C25  C26   122.17  3.000
 643  N31   C27  C28   111.89  3.000
 643  N31   C27  C21   122.13  3.000
 643  C28   C27  C21   125.98  3.000
 643  C33   C29  O30   118.02  3.000
 643  C33   C29  C28   133.23  3.000
 643  O30   C29  C28   108.75  3.000
 643  N31   O30  C29   110.54  3.000
 643  O30   N31  C27   105.53  3.000
 643  H33   C33  C35   108.11  3.000
 643  H33   C33  C34   108.11  3.000
 643  C35   C33  C34   111.70  3.000
 643  H33   C33  C29   106.18  3.000
 643  C35   C33  C29   111.43  3.000
 643  C34   C33  C29   111.05  3.000
 643  H34B  C34  H34A  107.85  3.000
 643  H34B  C34  H34   108.28  3.000
 643  H34A  C34  H34   107.76  3.000
 643  H34B  C34  C33   111.47  3.000
 643  H34A  C34  C33   109.72  3.000
 643  H34   C34  C33   111.62  3.000
 643  H35B  C35  H35A  107.80  3.000
 643  H35B  C35  H35   108.31  3.000
 643  H35A  C35  H35   107.85  3.000
 643  H35B  C35  C33   111.58  3.000
 643  H35A  C35  C33   109.66  3.000
 643  H35   C35  C33   111.48  3.000
 643  H36A  C36  H36   107.16  3.000
 643  H36A  C36  O20   110.48  3.000
 643  H36   C36  O20   111.55  3.000
 643  H36A  C36  C28   110.17  3.000
 643  H36   C36  C28   111.31  3.000
 643  O20   C36  C28   106.22  3.000
 643  H10B  C10  H10A  108.86  3.000
 643  H10B  C10  H10   108.92  3.000
 643  H10A  C10  H10   108.58  3.000
 643  H10B  C10  N8    110.82  3.000
 643  H10A  C10  N8    109.17  3.000
 643  H10   C10  N8    110.44  3.000
 643  H38B  C38  H38A  108.19  3.000
 643  H38B  C38  H38   107.05  3.000
 643  H38A  C38  H38   107.18  3.000
 643  H38B  C38  C17   111.81  3.000
 643  H38A  C38  C17   110.73  3.000
 643  H38   C38  C17   111.65  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
 643  CONST_01  C9    C5   C6   C4   180.00   0.0  0
 643  CONST_02  C3    C7   C6   C4     0.00   0.0  0
 643  CONST_03  N8    C7   C6   C4   180.00   0.0  0
 643  CONST_04  C3    C2   C1   C4     0.00   0.0  0
 643  CONST_05  C16   C2   C1   C4   180.00   0.0  0
 643  CONST_06  C1    C4   C6   C5   180.00   0.0  0
 643  CONST_07  C3    C7   C6   C5   180.00   0.0  0
 643  CONST_08  N8    C7   C6   C5     0.00   0.0  0
 643  CONST_09  C7    N8   C9   C5     0.00   0.0  0
 643  CONST_10  C2    C1   C4   C6     0.00   0.0  0
 643  CONST_11  N8    C9   C5   C6     0.00   0.0  0
 643  CONST_12  C2    C3   C7   C6     0.00   0.0  0
 643  CONST_13  C9    N8   C7   C6     0.00   0.0  0
 643  CONST_14  C1    C4   C6   C7     0.00   0.0  0
 643  CONST_15  C9    C5   C6   C7     0.00   0.0  0
 643  CONST_16  C1    C2   C3   C7     0.00   0.0  0
 643  CONST_17  C16   C2   C3   C7   180.00   0.0  0
 643  CONST_18  C18   C19  C14  C15    0.00   0.0  0
 643  CONST_19  C18   C17  C16  C15    0.00   0.0  0
 643  CONST_22  C14   C15  C16  C17    0.00   0.0  0
 643  CONST_25  C14   C19  C18  C17    0.00   0.0  0
 643  CONST_26  N24   C23  C22  C21    0.00   0.0  0
 643  CONST_27  N24   C25  C26  C21    0.00   0.0  0
 643  CONST_28  C29   C28  C27  C21  180.00   0.0  0
 643  CONST_29  O30   N31  C27  C21  180.00   0.0  0
 643  CONST_30  C25   C26  C21  C22    0.00   0.0  0
 643  CONST_33  C25   N24  C23  C22    0.00   0.0  0
 643  CONST_34  C23   C22  C21  C26    0.00   0.0  0
 643  CONST_37  C23   N24  C25  C26    0.00   0.0  0
 643  CONST_38  O30   N31  C27  C28    0.00   0.0  0
 643  CONST_39  N31   O30  C29  C28    0.00   0.0  0
 643  CONST_40  N8    C7   C3   C2   180.00   0.0  0
 643  CONST_41  C14   C15  C16  C2   180.00   0.0  0
 643  CONST_42  C18   C17  C16  C2   180.00   0.0  0
 643  CONST_43  C9    N8   C7   C3   180.00   0.0  0
 643  CONST_44  C19   C14  C15  C16    0.00   0.0  0
 643  CONST_45  C19   C18  C17  C16    0.00   0.0  0
 643  CONST_46  C27   C21  C22  C23  180.00   0.0  0
 643  CONST_47  C27   C21  C26  C25  180.00   0.0  0
 643  CONST_48  O30   C29  C28  C27    0.00   0.0  0
 643  CONST_49  C29   O30  N31  C27    0.00   0.0  0
 643  CONST_50  N31   C27  C28  C29    0.00   0.0  0
 643  CONST_51  C11   C5   C6   C4     0.00   0.0  0
 643  CONST_52  C10   N8   C9   C5   180.00   0.0  0
 643  CONST_53  C10   N8   C7   C6   180.00   0.0  0
 643  CONST_54  C11   C5   C6   C7   180.00   0.0  0
 643  CONST_55  C3    C7   N8   C10    0.00   0.0  0
 643  CONST_56  O20   C19  C14  C15  180.00   0.0  0
 643  CONST_57  C38   C17  C16  C15  180.00   0.0  0
 643  CONST_58  O20   C19  C18  C17  180.00   0.0  0
 643  CONST_59  C36   C28  C27  C21    0.00   0.0  0
 643  CONST_60  CL37  C26  C21  C22  180.00   0.0  0
 643  CONST_61  CL32  C22  C21  C26  180.00   0.0  0
 643  CONST_62  C38   C17  C16  C2     0.00   0.0  0
 643  CONST_63  C11   C5   C9   N8   180.00   0.0  0
 643  CONST_64  C38   C17  C18  C19  180.00   0.0  0
 643  CONST_65  CL32  C22  C23  N24  180.00   0.0  0
 643  CONST_66  CL37  C26  C25  N24  180.00   0.0  0
 643  CONST_67  CL32  C22  C21  C27    0.00   0.0  0
 643  CONST_68  CL37  C26  C21  C27    0.00   0.0  0
 643  CONST_69  C33   C29  C28  C27  180.00   0.0  0
 643  CONST_70  C36   C28  C29  O30  180.00   0.0  0
 643  CONST_71  C36   C28  C27  N31  180.00   0.0  0
 643  CONST_72  C33   C29  O30  N31  180.00   0.0  0
 643  CONST_73  H4    C4   C6   C5     0.00   0.0  0
 643  CONST_74  H1    C1   C4   C6   180.00   0.0  0
 643  CONST_75  H9    C9   C5   C6   180.00   0.0  0
 643  CONST_76  H3    C3   C7   C6   180.00   0.0  0
 643  CONST_77  H15   C15  C16  C17  180.00   0.0  0
 643  CONST_78  H23   C23  C22  C21  180.00   0.0  0
 643  CONST_79  H25   C25  C26  C21  180.00   0.0  0
 643  CONST_80  H18   C18  C19  C14  180.00   0.0  0
 643  CONST_81  H14   C14  C15  C16  180.00   0.0  0
 643  CONST_82  HO13  O13  C11  C5   180.00   0.0  0
 643  Var_01    O12   C11  C5   C6    -0.00  30.0  2
 643  Var_02    C34   C33  C29  C28  114.77  30.0  2
 643  Var_03    C27   C28  C36  O20   55.75  30.0  2
 643  Var_04    H10   C10  N8   C7    56.23  30.0  2
 643  Var_05    H38   C38  C17  C16   80.31  30.0  2
 643  Var_06    H34   C34  C33  C29   64.95  30.0  3
 643  Var_07    H35   C35  C33  C29   56.38  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
 643  plan-1  C21   0.020
 643  plan-1  C28   0.020
 643  plan-1  C27   0.020
 643  plan-1  C29   0.020
 643  plan-1  O30   0.020
 643  plan-1  N31   0.020
 643  plan-1  C33   0.020
 643  plan-1  C36   0.020
 643  plan-2  C15   0.020
 643  plan-2  C17   0.020
 643  plan-2  C2    0.020
 643  plan-2  C14   0.020
 643  plan-2  C16   0.020
 643  plan-2  C18   0.020
 643  plan-2  C19   0.020
 643  plan-2  O20   0.020
 643  plan-2  H15   0.020
 643  plan-2  H14   0.020
 643  plan-2  H18   0.020
 643  plan-2  C38   0.020
 643  plan-3  C21   0.020
 643  plan-3  C22   0.020
 643  plan-3  C26   0.020
 643  plan-3  C23   0.020
 643  plan-3  N24   0.020
 643  plan-3  C25   0.020
 643  plan-3  C27   0.020
 643  plan-3  CL32  0.020
 643  plan-3  CL37  0.020
 643  plan-3  H23   0.020
 643  plan-3  H25   0.020
 643  plan-4  C4    0.020
 643  plan-4  C5    0.020
 643  plan-4  C6    0.020
 643  plan-4  C7    0.020
 643  plan-4  C1    0.020
 643  plan-4  C2    0.020
 643  plan-4  C3    0.020
 643  plan-4  N8    0.020
 643  plan-4  C9    0.020
 643  plan-4  C11   0.020
 643  plan-4  C16   0.020
 643  plan-4  H4    0.020
 643  plan-4  H1    0.020
 643  plan-4  H3    0.020
 643  plan-4  H9    0.020
 643  plan-4  C10   0.020
 643  plan-5  C5    0.020
 643  plan-5  C11   0.020
 643  plan-5  O12   0.020
 643  plan-5  O13   0.020
 643  plan-5  HO13  0.020

