# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 05:15:37 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1Cc2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](C)(=O)=O
#
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
 VCH  VCH  "(1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide"
  ligand  53  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VCH
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
 VCH  C1   C  CH3   0  -0.793  -27.6479   0.3981   -9.3785
 VCH  C2   C  C     0   0.532  -28.0314   1.0441  -10.6809
 VCH  C7   C  CR16  0  -0.288  -26.3004  -2.1901  -14.0016
 VCH  C8   C  CR6   0  -0.203  -26.3461  -2.1854  -15.3903
 VCH  C9   C  CR16  0  -0.229  -26.9556  -1.1613  -16.1065
 VCH  C10  C  CR16  0  -0.287  -27.5342  -0.1008  -15.4243
 VCH  C11  C  CR56  0   0.102  -27.4821  -0.0952  -14.0413
 VCH  C12  C  CR15  0  -0.247  -28.0217   0.9369  -13.0944
 VCH  C13  C  C     0   0.555  -27.2964   2.2737  -13.2953
 VCH  C16  C  CR6   0   0.387  -27.7114   4.5114  -14.2752
 VCH  C19  C  CR6   0   0.016  -27.2391   7.1962  -14.9759
 VCH  C20  C  CR16  0  -0.277  -26.1946   6.3403  -14.6440
 VCH  C21  C  CR16  0  -0.295  -26.4140   5.0172  -14.2902
 VCH  C22  C  CT    0  -0.197  -26.9192   8.6317  -15.3784
 VCH  C24  C  CT    0   1.026  -27.9237   9.6473  -14.7652
 VCH  C35  C  CH3   0  -0.790  -23.8867  -3.0424  -16.4005
 VCH  O3   O  O     0  -0.486  -28.6033   2.1222  -10.7525
 VCH  N4   N  NR5   0  -0.497  -27.7050   0.3676  -11.8034
 VCH  C5   C  CH2   0  -0.275  -26.9644  -0.8844  -11.8648
 VCH  C6   C  CR56  0   0.069  -26.8744  -1.1225  -13.3375
 VCH  O14  O  O     0  -0.436  -26.1479   2.4223  -12.9381
 VCH  N15  N  NH1   0  -0.740  -28.0449   3.1987  -13.9411
 VCH  C17  C  CR16  0  -0.330  -28.7612   5.3582  -14.6316
 VCH  C18  C  CR16  0  -0.267  -28.5318   6.6737  -14.9787
 VCH  O23  O  OH1   0  -0.647  -25.6443   9.0366  -15.0038
 VCH  F25  F  F     0  -0.291  -27.5113  10.9016  -14.9318
 VCH  F26  F  F     0  -0.295  -29.1529   9.5709  -15.2791
 VCH  F27  F  F     0  -0.296  -28.0226   9.4333  -13.4513
 VCH  C28  C  CT    0   1.032  -26.9042   8.7109  -16.9211
 VCH  F29  F  F     0  -0.295  -26.6400   9.9392  -17.3655
 VCH  F30  F  F     0  -0.291  -28.0713   8.3344  -17.4419
 VCH  F31  F  F     0  -0.291  -25.9661   7.9006  -17.4054
 VCH  O33  O  OS    0  -0.661  -25.6680  -4.7266  -15.4347
 VCH  O34  O  OS    0  -0.660  -26.1595  -3.5784  -17.6175
 VCH  H1   H  HCH3  0   0.274  -27.9978   1.0055   -8.5482
 VCH  H2   H  HCH3  0   0.267  -28.0768  -0.6009   -9.2874
 VCH  H3   H  HCH3  0   0.269  -26.5644   0.2922   -9.3002
 VCH  H4   H  HCR6  0   0.284  -25.8320  -2.9989  -13.4554
 VCH  H5   H  HCR6  0   0.287  -26.9851  -1.1852  -17.1871
 VCH  H6   H  HCR6  0   0.274  -28.0149   0.6994  -15.9724
 VCH  H7   H  HCR5  0   0.316  -29.1032   1.0624  -13.2177
 VCH  H8   H  HCR6  0   0.269  -25.1691   6.6839  -14.6590
 VCH  H9   H  HCR6  0   0.283  -25.5680   4.3982  -14.0417
 VCH  H10  H  HCH3  0   0.296  -23.4676  -2.9273  -15.4034
 VCH  H11  H  HCH3  0   0.309  -23.3616  -3.8312  -16.9390
 VCH  H12  H  HCH3  0   0.296  -23.8226  -2.1061  -16.9503
 VCH  H13  H  HCH2  0   0.276  -27.4945  -1.6937  -11.3557
 VCH  H14  H  HCH2  0   0.276  -25.9747  -0.7962  -11.4078
 VCH  H15  H  HNH1  0   0.425  -29.0103   2.9514  -14.1055
 VCH  H16  H  HCR6  0   0.280  -29.7781   4.9845  -14.6359
 VCH  H17  H  HCR6  0   0.269  -29.3921   7.2681  -15.2453
 VCH  H18  H  HOH1  0   0.478  -25.4754   8.8158  -14.0788
 VCH  S32  S  S     0   1.216  -25.5919  -3.5328  -16.2728

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
 VCH  F30  C28  single    1.332  0.020  1.332
 VCH  O34  S32  double    1.460  0.020  1.460
 VCH  F29  C28  single    1.333  0.020  1.333
 VCH  F31  C28  single    1.331  0.020  1.331
 VCH  C28  C22  single    1.545  0.020  1.545
 VCH  C35  S32  single    1.779  0.020  1.779
 VCH  S32  O33  double    1.461  0.020  1.461
 VCH  S32  C8   single    1.779  0.020  1.779
 VCH  C9   C8   aromatic  1.390  0.020  1.390
 VCH  C9   C10  aromatic  1.387  0.020  1.387
 VCH  F26  C24  single    1.335  0.020  1.335
 VCH  C22  C24  single    1.555  0.020  1.555
 VCH  C22  C19  single    1.525  0.020  1.525
 VCH  C22  O23  single    1.389  0.020  1.389
 VCH  F25  C24  single    1.331  0.020  1.331
 VCH  C18  C19  aromatic  1.394  0.020  1.394
 VCH  C18  C17  aromatic  1.380  0.020  1.380
 VCH  C8   C7   aromatic  1.390  0.020  1.390
 VCH  C24  F27  single    1.335  0.020  1.335
 VCH  C10  C11  aromatic  1.384  0.020  1.384
 VCH  C19  C20  aromatic  1.391  0.020  1.391
 VCH  C17  C16  aromatic  1.395  0.020  1.395
 VCH  C20  C21  aromatic  1.387  0.020  1.387
 VCH  C16  C21  aromatic  1.393  0.020  1.393
 VCH  C16  N15  single    1.395  0.020  1.395
 VCH  C7   C6   aromatic  1.382  0.020  1.382
 VCH  C11  C6   aromatic  1.386  0.020  1.386
 VCH  C11  C12  single    1.501  0.020  1.501
 VCH  N15  C13  single    1.354  0.020  1.354
 VCH  C6   C5   single    1.495  0.020  1.495
 VCH  C13  C12  single    1.534  0.020  1.534
 VCH  C13  O14  double    1.212  0.020  1.212
 VCH  C12  N4   single    1.446  0.020  1.446
 VCH  C5   N4   single    1.456  0.020  1.456
 VCH  N4   C2   single    1.351  0.020  1.351
 VCH  C2   O3   double    1.223  0.020  1.223
 VCH  C2   C1   single    1.504  0.020  1.504
 VCH  C1   H1   single    0.970  0.020  1.090
 VCH  C1   H2   single    0.970  0.020  1.090
 VCH  C1   H3   single    0.970  0.020  1.090
 VCH  C7   H4   single    0.930  0.020  1.080
 VCH  C9   H5   single    0.930  0.020  1.080
 VCH  C10  H6   single    0.930  0.020  1.080
 VCH  C12  H7   single    0.970  0.020  1.090
 VCH  C20  H8   single    0.930  0.020  1.080
 VCH  C21  H9   single    0.930  0.020  1.080
 VCH  C35  H10  single    0.970  0.020  1.090
 VCH  C35  H11  single    0.970  0.020  1.090
 VCH  C35  H12  single    0.970  0.020  1.090
 VCH  C5   H13  single    0.970  0.020  1.090
 VCH  C5   H14  single    0.970  0.020  1.090
 VCH  N15  H15  single    0.860  0.020  1.020
 VCH  C17  H16  single    0.930  0.020  1.080
 VCH  C18  H17  single    0.930  0.020  1.080
 VCH  O23  H18  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
 VCH  H3   C1   H2   107.18  3.000
 VCH  H3   C1   H1   108.60  3.000
 VCH  H2   C1   H1   108.75  3.000
 VCH  H3   C1   C2   110.92  3.000
 VCH  H2   C1   C2   111.44  3.000
 VCH  H1   C1   C2   109.86  3.000
 VCH  N4   C2   O3   120.41  3.000
 VCH  O3   C2   C1   123.29  3.000
 VCH  N4   C2   C1   116.30  3.000
 VCH  H4   C7   C6   120.96  3.000
 VCH  H4   C7   C8   121.40  3.000
 VCH  C6   C7   C8   117.64  3.000
 VCH  S32  C8   C9   119.23  3.000
 VCH  C9   C8   C7   122.12  3.000
 VCH  S32  C8   C7   118.65  3.000
 VCH  H5   C9   C10  119.80  3.000
 VCH  H5   C9   C8   120.69  3.000
 VCH  C10  C9   C8   119.51  3.000
 VCH  H6   C10  C11  121.31  3.000
 VCH  H6   C10  C9   120.08  3.000
 VCH  C11  C10  C9   118.60  3.000
 VCH  C6   C11  C12  110.31  3.000
 VCH  C12  C11  C10  128.29  3.000
 VCH  C6   C11  C10  121.41  3.000
 VCH  H7   C12  N4   111.20  3.000
 VCH  H7   C12  C13  110.62  3.000
 VCH  N4   C12  C13  110.88  3.000
 VCH  H7   C12  C11  111.26  3.000
 VCH  N4   C12  C11  102.34  3.000
 VCH  C13  C12  C11  110.28  3.000
 VCH  N15  C13  O14  125.50  3.000
 VCH  O14  C13  C12  121.08  3.000
 VCH  N15  C13  C12  113.36  3.000
 VCH  C17  C16  N15  116.91  3.000
 VCH  N15  C16  C21  124.55  3.000
 VCH  C17  C16  C21  118.54  3.000
 VCH  C18  C19  C22  123.14  3.000
 VCH  C18  C19  C20  117.79  3.000
 VCH  C22  C19  C20  119.00  3.000
 VCH  H8   C20  C21  117.16  3.000
 VCH  H8   C20  C19  120.88  3.000
 VCH  C21  C20  C19  121.95  3.000
 VCH  H9   C21  C20  118.87  3.000
 VCH  H9   C21  C16  121.35  3.000
 VCH  C20  C21  C16  119.78  3.000
 VCH  C28  C22  O23  104.21  3.000
 VCH  O23  C22  C24  107.23  3.000
 VCH  C28  C22  C24  111.51  3.000
 VCH  O23  C22  C19  113.31  3.000
 VCH  C24  C22  C19  112.04  3.000
 VCH  C28  C22  C19  108.30  3.000
 VCH  F27  C24  F26  107.55  3.000
 VCH  F27  C24  F25  107.29  3.000
 VCH  F26  C24  F25  106.92  3.000
 VCH  F27  C24  C22  109.36  3.000
 VCH  F25  C24  C22  111.48  3.000
 VCH  F26  C24  C22  113.95  3.000
 VCH  H12  C35  H11  110.17  3.000
 VCH  H12  C35  H10  110.46  3.000
 VCH  H11  C35  H10  110.11  3.000
 VCH  H12  C35  S32  109.28  3.000
 VCH  H11  C35  S32  107.32  3.000
 VCH  H10  C35  S32  109.44  3.000
 VCH  C5   N4   C12  114.35  3.000
 VCH  C5   N4   C2   126.06  3.000
 VCH  C12  N4   C2   119.47  3.000
 VCH  H14  C5   H13  107.69  3.000
 VCH  H14  C5   C6   111.72  3.000
 VCH  H13  C5   C6   111.72  3.000
 VCH  H14  C5   N4   111.92  3.000
 VCH  H13  C5   N4   111.74  3.000
 VCH  C6   C5   N4   102.07  3.000
 VCH  C5   C6   C11  110.85  3.000
 VCH  C5   C6   C7   128.43  3.000
 VCH  C11  C6   C7   120.72  3.000
 VCH  H15  N15  C16  114.83  3.000
 VCH  H15  N15  C13  116.03  3.000
 VCH  C16  N15  C13  128.68  3.000
 VCH  H16  C17  C18  118.94  3.000
 VCH  H16  C17  C16  119.86  3.000
 VCH  C18  C17  C16  121.19  3.000
 VCH  H17  C18  C17  117.05  3.000
 VCH  H17  C18  C19  122.23  3.000
 VCH  C17  C18  C19  120.73  3.000
 VCH  H18  O23  C22  110.62  3.000
 VCH  F31  C28  F30  107.65  3.000
 VCH  F31  C28  F29  107.46  3.000
 VCH  F30  C28  F29  107.69  3.000
 VCH  F31  C28  C22  109.81  3.000
 VCH  F29  C28  C22  112.47  3.000
 VCH  F30  C28  C22  111.56  3.000
 VCH  O34  S32  O33  118.86  3.000
 VCH  O33  S32  C35  108.45  3.000
 VCH  O34  S32  C35  108.37  3.000
 VCH  O33  S32  C8   108.20  3.000
 VCH  C35  S32  C8   103.49  3.000
 VCH  O34  S32  C8   108.41  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
 VCH  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 VCH  CONST_02  C10  C11  C6   C7      0.00   0.0  0
 VCH  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 VCH  CONST_04  C11  C6   C7   C8      0.00   0.0  0
 VCH  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 VCH  CONST_06  C6   C11  C10  C9      0.00   0.0  0
 VCH  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 VCH  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 VCH  CONST_09  C17  C18  C19  C20     0.00   0.0  0
 VCH  CONST_10  C17  C16  C21  C20     0.00   0.0  0
 VCH  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 VCH  CONST_12  C18  C17  C16  C21     0.00   0.0  0
 VCH  CONST_13  S32  C8   C9   C10   180.00   0.0  0
 VCH  CONST_14  N15  C16  C21  C20   180.00   0.0  0
 VCH  CONST_15  C22  C19  C20  C21   180.00   0.0  0
 VCH  CONST_16  C17  C18  C19  C22   180.00   0.0  0
 VCH  CONST_17  S32  C8   C7   C6    180.00   0.0  0
 VCH  CONST_18  C18  C17  C16  N15   180.00   0.0  0
 VCH  CONST_19  H5   C9   C8   C7    180.00   0.0  0
 VCH  CONST_20  H6   C10  C9   C8    180.00   0.0  0
 VCH  CONST_21  H4   C7   C8   C9    180.00   0.0  0
 VCH  CONST_22  H5   C9   C10  C11   180.00   0.0  0
 VCH  CONST_23  H4   C7   C6   C11   180.00   0.0  0
 VCH  CONST_24  H6   C10  C11  C12     0.00   0.0  0
 VCH  CONST_25  H17  C18  C17  C16   180.00   0.0  0
 VCH  CONST_26  H8   C20  C21  C16   180.00   0.0  0
 VCH  CONST_27  H16  C17  C18  C19   180.00   0.0  0
 VCH  CONST_28  H9   C21  C20  C19   180.00   0.0  0
 VCH  CONST_29  H17  C18  C19  C20   180.00   0.0  0
 VCH  CONST_30  H16  C17  C16  C21   180.00   0.0  0
 VCH  CONST_31  H4   C7   C6   C5      0.00   0.0  0
 VCH  CONST_32  H6   C10  C11  C6    180.00   0.0  0
 VCH  CONST_33  H9   C21  C16  C17   180.00   0.0  0
 VCH  CONST_34  H8   C20  C19  C18   180.00   0.0  0
 VCH  CONST_35  C12  N4   C2   C1    180.00   0.0  0
 VCH  CONST_36  C5   N4   C2   C1      0.00   0.0  0
 VCH  CONST_37  C16  N15  C13  C12   180.00   0.0  0
 VCH  CONST_38  O3   C2   N4   C12     0.00   0.0  0
 VCH  CONST_39  C5   N4   C2   O3    180.00   0.0  0
 VCH  CONST_42  H15  N15  C16  C21   180.00   0.0  0
 VCH  CONST_43  H15  N15  C16  C17     0.00   0.0  0
 VCH  CONST_44  O14  C13  N15  C16     0.00   0.0  0
 VCH  CONST_45  H15  N15  C13  C12     0.00   0.0  0
 VCH  CONST_46  H15  N15  C13  O14   180.00   0.0  0
 VCH  Var_01    N4   C5   C6   C7   -178.35  30.0  1
 VCH  Var_02    N4   C5   C6   C11     1.00  30.0  1
 VCH  Var_03    C6   C5   N4   C12    -2.47  30.0  1
 VCH  Var_04    C6   C5   N4   C2   -178.38  30.0  1
 VCH  Var_05    H13  C5   C6   C7    -58.82  30.0  1
 VCH  Var_06    H14  C5   C6   C7     61.90  30.0  1
 VCH  Var_07    H13  C5   C6   C11   120.53  30.0  1
 VCH  Var_08    H14  C5   C6   C11  -118.75  30.0  1
 VCH  Var_09    H13  C5   N4   C12  -121.99  30.0  1
 VCH  Var_10    H14  C5   N4   C12   117.14  30.0  1
 VCH  Var_11    O34  S32  C8   C7    159.83  30.0  2
 VCH  Var_12    C35  S32  C8   C7    -85.25  30.0  2
 VCH  Var_13    O33  S32  C8   C7     29.68  30.0  2
 VCH  Var_14    O34  S32  C8   C9    -20.44  30.0  2
 VCH  Var_15    C35  S32  C8   C9     94.48  30.0  2
 VCH  Var_16    O33  S32  C8   C9   -150.59  30.0  2
 VCH  Var_17    C28  C22  C19  C20    97.65  30.0  2
 VCH  Var_18    C24  C22  C19  C20  -138.95  30.0  2
 VCH  Var_19    O23  C22  C19  C20   -17.45  30.0  2
 VCH  Var_20    C18  C19  C22  C24    43.95  30.0  2
 VCH  Var_21    C28  C22  C19  C18   -79.46  30.0  2
 VCH  Var_22    O23  C22  C19  C18   165.45  30.0  2
 VCH  Var_23    H13  C5   N4   C2     62.10  30.0  1
 VCH  Var_24    H14  C5   N4   C2    -58.77  30.0  1
 VCH  Var_25    F30  C28  C22  C19    58.45  30.0  3
 VCH  Var_26    F29  C28  C22  C19   179.58  30.0  3
 VCH  Var_27    F31  C28  C22  C19   -60.81  30.0  3
 VCH  Var_28    F26  C24  C22  C19   -69.42  30.0  3
 VCH  Var_29    F25  C24  C22  C19   169.45  30.0  3
 VCH  Var_30    F27  C24  C22  C19    50.97  30.0  3
 VCH  Var_31    H10  C35  S32  C8     60.67  30.0  3
 VCH  Var_32    H11  C35  S32  C8   -179.86  30.0  3
 VCH  Var_33    H12  C35  S32  C8    -60.40  30.0  3
 VCH  Var_34    H1   C1   C2   N4   -177.45  30.0  3
 VCH  Var_35    H2   C1   C2   N4    -56.86  30.0  3
 VCH  Var_36    H3   C1   C2   N4     62.48  30.0  3
 VCH  Var_37    F30  C28  C22  C24   -65.28  30.0  3
 VCH  Var_38    F29  C28  C22  C24    55.85  30.0  3
 VCH  Var_39    F31  C28  C22  C24   175.46  30.0  3
 VCH  Var_40    F30  C28  C22  O23   179.37  30.0  3
 VCH  Var_41    F29  C28  C22  O23   -59.51  30.0  3
 VCH  Var_42    F31  C28  C22  O23    60.10  30.0  3
 VCH  Var_43    F26  C24  C22  O23   165.65  30.0  3
 VCH  Var_44    F25  C24  C22  O23    44.51  30.0  3
 VCH  Var_45    F27  C24  C22  O23   -73.96  30.0  3
 VCH  Var_46    C28  C22  C24  F25   -68.97  30.0  3
 VCH  Var_47    C28  C22  C24  F26    52.16  30.0  3
 VCH  Var_48    C28  C22  C24  F27   172.55  30.0  3
 VCH  Var_49    H1   C1   C2   O3      2.77  30.0  3
 VCH  Var_50    H2   C1   C2   O3    123.36  30.0  3
 VCH  Var_51    H3   C1   C2   O3   -117.30  30.0  3
 VCH  Var_52    H10  C35  S32  O33   -54.08  30.0  3
 VCH  Var_53    H11  C35  S32  O33    65.39  30.0  3
 VCH  Var_54    H12  C35  S32  O33  -175.15  30.0  3
 VCH  Var_55    H10  C35  S32  O34   175.61  30.0  3
 VCH  Var_56    H11  C35  S32  O34   -64.92  30.0  3
 VCH  Var_57    H12  C35  S32  O34    54.54  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
 VCH  chir_01  C12  C11  C13  N4  positiv

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
 VCH  plan-1  C16  0.020
 VCH  plan-1  C19  0.020
 VCH  plan-1  C20  0.020
 VCH  plan-1  C21  0.020
 VCH  plan-1  C22  0.020
 VCH  plan-1  N15  0.020
 VCH  plan-1  C17  0.020
 VCH  plan-1  C18  0.020
 VCH  plan-1  H8   0.020
 VCH  plan-1  H9   0.020
 VCH  plan-1  H16  0.020
 VCH  plan-1  H17  0.020
 VCH  plan-2  C7   0.020
 VCH  plan-2  C8   0.020
 VCH  plan-2  C9   0.020
 VCH  plan-2  C10  0.020
 VCH  plan-2  C11  0.020
 VCH  plan-2  C12  0.020
 VCH  plan-2  C5   0.020
 VCH  plan-2  C6   0.020
 VCH  plan-2  H4   0.020
 VCH  plan-2  H5   0.020
 VCH  plan-2  H6   0.020
 VCH  plan-2  S32  0.020
 VCH  plan-3  C1   0.020
 VCH  plan-3  C2   0.020
 VCH  plan-3  C12  0.020
 VCH  plan-3  O3   0.020
 VCH  plan-3  N4   0.020
 VCH  plan-3  C5   0.020
 VCH  plan-4  C12  0.020
 VCH  plan-4  C13  0.020
 VCH  plan-4  C16  0.020
 VCH  plan-4  O14  0.020
 VCH  plan-4  N15  0.020
 VCH  plan-4  H15  0.020

