# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:04:05 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl}piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
#
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
 XMF  XMF  4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl}piperazin-2-one  ligand  65  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XMF
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
 XMF  C1    C   CR16   0  -0.290   0.7005   0.7442   4.2721
 XMF  C2    C   CR6    0  -0.205   1.0760  -0.3614   3.5569
 XMF  C3    C   CR66   0   0.128  -0.2457  -0.7205   5.9797
 XMF  C4    C   CR16   0  -0.303   0.1594  -1.8359   5.2101
 XMF  C5    C   CR16   0  -0.240   0.8107  -1.6681   4.0214
 XMF  C6    C   CR66   0   0.140   0.0294   0.5855   5.5020
 XMF  C8    C   CR16   0  -0.308  -0.3654   1.7006   6.2762
 XMF  C9    C   CR16   0  -0.267  -0.9100  -0.8800   7.2159
 XMF  C10   C   CR16   0  -0.209  -1.0052   1.5313   7.4704
 XMF  C11   C   CR6    0  -0.037  -1.2738   0.2258   7.9305
 XMF  S12   S   S      0   1.383   1.8767  -0.1420   1.9937
 XMF  O13   O   OS     0  -0.644   2.6769  -1.3227   1.7215
 XMF  C14   C   CH2    0  -0.253  -0.8028   1.1771  -0.4957
 XMF  C15   C   CH2    0  -0.355  -0.2863   0.9796   0.9079
 XMF  N16   N   N     -1  -0.577   0.6715  -0.1153   0.8582
 XMF  C17   C   C      0   0.545  -0.9898  -1.2747  -0.5844
 XMF  O18   O   O      0  -0.499  -1.4871  -2.3177  -0.9822
 XMF  C19   C   CH2    0  -0.396   0.0217  -1.3762   0.5456
 XMF  N20   N   NT     0  -0.471  -1.3003  -0.0620  -1.0790
 XMF  O21   O   OS     0  -0.639   2.4876   1.1746   1.9788
 XMF  C22   C   CH2    0  -0.278  -2.2876   0.0490  -2.1445
 XMF  C23   C   CR16   0  -0.079   2.4701   1.2300  -8.4528
 XMF  N24   N   NT     0  -0.504   0.3361   0.0871  -5.6775
 XMF  C25   C   CR6    0   0.477   1.1121   0.1019  -6.8035
 XMF  C26   C   CR16   0  -0.420   1.6663   1.2857  -7.3318
 XMF  C27   C   CH2    0  -0.312  -0.4101  -1.1281  -5.3761
 XMF  C28   C   CR16   0  -0.421   1.4224  -1.0682  -7.5261
 XMF  C29   C   CH2    0  -0.309  -0.2146   1.3487  -5.1976
 XMF  C30   C   CT     0  -0.145  -1.7509   0.1189  -3.5881
 XMF  C31   C   CH2    0  -0.140  -2.9710   0.2791  -4.4987
 XMF  O32   O   OH1    0  -0.671  -3.6055   1.5099  -4.2378
 XMF  C33   C   CH2    0  -0.428  -0.9977  -1.1550  -3.9713
 XMF  N34   N   N      0  -0.432   2.7746   0.1203  -9.1200
 XMF  C35   C   CR16   0  -0.080   2.2384  -0.9968  -8.6378
 XMF  C36   C   CH2    0  -0.436  -0.7507   1.2573  -3.7798
 XMF  H1    H   HCR6   0   0.292   0.9181   1.7445   3.9199
 XMF  H4    H   HCR6   0   0.276  -0.0437  -2.8336   5.5772
 XMF  H5    H   HCR6   0   0.290   1.1298  -2.5312   3.4538
 XMF  H18   H   HCR6   0   0.277  -0.1552   2.6985   5.9133
 XMF  H9    H   HCR6   0   0.286  -1.1217  -1.8754   7.5838
 XMF  H10   H   HCR6   0   0.289  -1.3037   2.3861   8.0613
 XMF  H141  H   HCH2   0   0.255  -0.0057   1.6004  -1.1080
 XMF  H142  H   HCH2   0   0.265  -1.6196   1.8998  -0.4735
 XMF  H151  H   HCH2   0   0.295   0.1952   1.9027   1.2239
 XMF  H152  H   HCH2   0   0.261  -1.1004   0.7613   1.6098
 XMF  H191  H   HCH2   0   0.309   0.7630  -2.1111   0.2370
 XMF  H192  H   HCH2   0   0.277  -0.5224  -1.7908   1.4048
 XMF  H221  H   HCH2   0   0.260  -2.8751   0.9462  -1.9441
 XMF  H222  H   HCH2   0   0.257  -2.9687  -0.7995  -2.0691
 XMF  H26   H   HCR6   0   0.270   1.4876   2.2548  -6.8921
 XMF  H271  H   HCH2   0   0.261   0.2630  -1.9818  -5.4440
 XMF  H272  H   HCH2   0   0.229  -1.1921  -1.2930  -6.1280
 XMF  H28   H   HCR6   0   0.271   1.0397  -2.0375  -7.2461
 XMF  H291  H   HCH2   0   0.261   0.5748   2.0977  -5.1854
 XMF  H292  H   HCH2   0   0.232  -0.9898   1.7200  -5.8802
 XMF  H311  H   HCH2   0   0.209  -3.6480  -0.5693  -4.3229
 XMF  H312  H   HCH2   0   0.217  -2.6661   0.2164  -5.5495
 XMF  H32   H   HOH1   0   0.457  -4.3667   1.5839  -4.8201
 XMF  H331  H   HCH2   0   0.244  -0.1846  -1.3073  -3.2586
 XMF  H332  H   HCH2   0   0.247  -1.6435  -2.0338  -3.9035
 XMF  H35   H   HCR6   0   0.254   2.4628  -1.9124  -9.1757
 XMF  H361  H   HCH2   0   0.250  -1.1793   2.2268  -3.5171
 XMF  H362  H   HCH2   0   0.240   0.0982   1.0977  -3.1099
 XMF  CL7   CL  CL     0  -0.111  -2.0875   0.0406   9.4448
 XMF  H23   H   HCR6   0   0.254   2.8898   2.1546  -8.8361

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
 XMF  C1   C2    aromatic  1.369  0.020  1.369
 XMF  C1   C6    aromatic  1.410  0.020  1.410
 XMF  C1   H1    single    0.930  0.020  1.080
 XMF  C2   C5    aromatic  1.412  0.020  1.412
 XMF  C2   S12   single    1.770  0.020  1.770
 XMF  C3   C4    aromatic  1.414  0.020  1.414
 XMF  C3   C6    aromatic  1.418  0.020  1.418
 XMF  C3   C9    aromatic  1.412  0.020  1.412
 XMF  C4   C5    aromatic  1.366  0.020  1.366
 XMF  C4   H4    single    0.930  0.020  1.080
 XMF  C5   H5    single    0.930  0.020  1.080
 XMF  C6   C8    aromatic  1.414  0.020  1.414
 XMF  CL7  C11   single    1.729  0.020  1.729
 XMF  C8   C10   aromatic  1.365  0.020  1.365
 XMF  C8   H18   single    0.930  0.020  1.080
 XMF  C9   C11   aromatic  1.366  0.020  1.366
 XMF  C9   H9    single    0.930  0.020  1.080
 XMF  C10  C11   aromatic  1.410  0.020  1.410
 XMF  C10  H10   single    0.930  0.020  1.080
 XMF  S12  O13   double    1.452  0.020  1.452
 XMF  S12  N16   single    1.656  0.020  1.656
 XMF  S12  O21   double    1.452  0.020  1.452
 XMF  C14  C15   single    1.509  0.020  1.509
 XMF  C14  N20   single    1.457  0.020  1.457
 XMF  C14  H141  single    0.970  0.020  1.090
 XMF  C14  H142  single    0.970  0.020  1.090
 XMF  C15  N16   single    1.456  0.020  1.456
 XMF  C15  H151  single    0.970  0.020  1.090
 XMF  C15  H152  single    0.970  0.020  1.090
 XMF  N16  C19   single    1.452  0.020  1.452
 XMF  C17  O18   double    1.222  0.020  1.222
 XMF  C17  C19   single    1.520  0.020  1.520
 XMF  C17  N20   single    1.346  0.020  1.346
 XMF  C19  H191  single    0.970  0.020  1.090
 XMF  C19  H192  single    0.970  0.020  1.090
 XMF  N20  C22   single    1.457  0.020  1.457
 XMF  C22  C30   single    1.542  0.020  1.542
 XMF  C22  H221  single    0.970  0.020  1.090
 XMF  C22  H222  single    0.970  0.020  1.090
 XMF  C23  C26   aromatic  1.381  0.020  1.381
 XMF  C23  N34   aromatic  1.330  0.020  1.330
 XMF  C23  H23   single    0.930  0.020  1.080
 XMF  N24  C25   single    1.368  0.020  1.368
 XMF  N24  C27   single    1.458  0.020  1.458
 XMF  N24  C29   single    1.458  0.020  1.458
 XMF  C25  C26   aromatic  1.410  0.020  1.410
 XMF  C25  C28   aromatic  1.410  0.020  1.410
 XMF  C26  H26   single    0.930  0.020  1.080
 XMF  C27  C33   single    1.523  0.020  1.523
 XMF  C27  H271  single    0.970  0.020  1.090
 XMF  C27  H272  single    0.970  0.020  1.090
 XMF  C28  C35   aromatic  1.381  0.020  1.381
 XMF  C28  H28   single    0.930  0.020  1.080
 XMF  C29  C36   single    1.518  0.020  1.518
 XMF  C29  H291  single    0.970  0.020  1.090
 XMF  C29  H292  single    0.970  0.020  1.090
 XMF  C30  C31   single    1.531  0.020  1.531
 XMF  C30  C33   single    1.529  0.020  1.529
 XMF  C30  C36   single    1.527  0.020  1.527
 XMF  C31  O32   single    1.409  0.020  1.409
 XMF  C31  H311  single    0.970  0.020  1.090
 XMF  C31  H312  single    0.970  0.020  1.090
 XMF  O32  H32   single    0.850  0.020  0.980
 XMF  C33  H331  single    0.970  0.020  1.090
 XMF  C33  H332  single    0.970  0.020  1.090
 XMF  N34  C35   aromatic  1.330  0.020  1.330
 XMF  C35  H35   single    0.930  0.020  1.080
 XMF  C36  H361  single    0.970  0.020  1.090
 XMF  C36  H362  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
 XMF  H1    C1   C6    118.91  3.000
 XMF  H1    C1   C2    121.40  3.000
 XMF  C6    C1   C2    119.68  3.000
 XMF  S12   C2   C5    119.36  3.000
 XMF  S12   C2   C1    119.03  3.000
 XMF  C5    C2   C1    121.60  3.000
 XMF  C9    C3   C6    119.35  3.000
 XMF  C9    C3   C4    121.46  3.000
 XMF  C6    C3   C4    119.18  3.000
 XMF  H4    C4   C5    119.86  3.000
 XMF  H4    C4   C3    119.25  3.000
 XMF  C5    C4   C3    120.88  3.000
 XMF  H5    C5   C4    119.97  3.000
 XMF  H5    C5   C2    120.71  3.000
 XMF  C4    C5   C2    119.32  3.000
 XMF  C8    C6   C3    119.21  3.000
 XMF  C8    C6   C1    121.45  3.000
 XMF  C3    C6   C1    119.34  3.000
 XMF  H18   C8   C10   119.90  3.000
 XMF  H18   C8   C6    119.30  3.000
 XMF  C10   C8   C6    120.80  3.000
 XMF  H9    C9   C11   120.98  3.000
 XMF  H9    C9   C3    119.56  3.000
 XMF  C11   C9   C3    119.46  3.000
 XMF  H10   C10  C11   120.08  3.000
 XMF  H10   C10  C8    120.62  3.000
 XMF  C11   C10  C8    119.31  3.000
 XMF  C10   C11  C9    121.88  3.000
 XMF  C10   C11  CL7   118.33  3.000
 XMF  C9    C11  CL7   119.79  3.000
 XMF  O21   S12  N16   106.54  3.000
 XMF  O21   S12  O13   120.24  3.000
 XMF  N16   S12  O13   106.60  3.000
 XMF  O21   S12  C2    108.17  3.000
 XMF  N16   S12  C2    106.16  3.000
 XMF  O13   S12  C2    108.30  3.000
 XMF  H142  C14  H141  107.55  3.000
 XMF  H142  C14  N20   108.41  3.000
 XMF  H141  C14  N20   110.78  3.000
 XMF  H142  C14  C15   108.92  3.000
 XMF  H141  C14  C15   108.84  3.000
 XMF  N20   C14  C15   112.21  3.000
 XMF  H152  C15  H151  108.15  3.000
 XMF  H152  C15  N16   111.14  3.000
 XMF  H151  C15  N16   110.91  3.000
 XMF  H152  C15  C14   111.54  3.000
 XMF  H151  C15  C14   108.10  3.000
 XMF  N16   C15  C14   106.98  3.000
 XMF  C19   N16  C15   111.47  3.000
 XMF  C19   N16  S12   117.33  3.000
 XMF  C15   N16  S12   117.88  3.000
 XMF  N20   C17  C19   119.14  3.000
 XMF  N20   C17  O18   123.74  3.000
 XMF  C19   C17  O18   117.12  3.000
 XMF  H192  C19  H191  107.72  3.000
 XMF  H192  C19  C17   106.08  3.000
 XMF  H191  C19  C17   106.71  3.000
 XMF  H192  C19  N16   112.40  3.000
 XMF  H191  C19  N16   110.03  3.000
 XMF  C17   C19  N16   113.56  3.000
 XMF  C22   N20  C17   119.59  3.000
 XMF  C22   N20  C14   117.35  3.000
 XMF  C17   N20  C14   122.70  3.000
 XMF  H222  C22  H221  106.90  3.000
 XMF  H222  C22  C30   108.50  3.000
 XMF  H221  C22  C30   108.80  3.000
 XMF  H222  C22  N20   108.26  3.000
 XMF  H221  C22  N20   107.05  3.000
 XMF  C30   C22  N20   116.89  3.000
 XMF  H23   C23  N34   116.43  3.000
 XMF  H23   C23  C26   118.52  3.000
 XMF  N34   C23  C26   125.05  3.000
 XMF  C29   N24  C27   117.39  3.000
 XMF  C29   N24  C25   118.43  3.000
 XMF  C27   N24  C25   118.02  3.000
 XMF  C28   C25  C26   114.73  3.000
 XMF  C28   C25  N24   122.54  3.000
 XMF  C26   C25  N24   122.73  3.000
 XMF  H26   C26  C25   122.43  3.000
 XMF  H26   C26  C23   117.61  3.000
 XMF  C25   C26  C23   119.95  3.000
 XMF  H272  C27  H271  106.26  3.000
 XMF  H272  C27  C33   110.76  3.000
 XMF  H271  C27  C33   106.39  3.000
 XMF  H272  C27  N24   110.39  3.000
 XMF  H271  C27  N24   108.92  3.000
 XMF  C33   C27  N24   113.76  3.000
 XMF  H28   C28  C35   117.70  3.000
 XMF  H28   C28  C25   122.31  3.000
 XMF  C35   C28  C25   119.99  3.000
 XMF  H292  C29  H291  106.64  3.000
 XMF  H292  C29  C36   110.59  3.000
 XMF  H291  C29  C36   106.68  3.000
 XMF  H292  C29  N24   110.78  3.000
 XMF  H291  C29  N24   108.99  3.000
 XMF  C36   C29  N24   112.87  3.000
 XMF  C36   C30  C33   105.48  3.000
 XMF  C36   C30  C31   111.67  3.000
 XMF  C33   C30  C31   109.31  3.000
 XMF  C36   C30  C22   112.29  3.000
 XMF  C33   C30  C22   111.62  3.000
 XMF  C31   C30  C22   106.52  3.000
 XMF  H312  C31  H311  106.28  3.000
 XMF  H312  C31  O32   110.65  3.000
 XMF  H311  C31  O32   111.53  3.000
 XMF  H312  C31  C30   110.04  3.000
 XMF  H311  C31  C30   108.36  3.000
 XMF  O32   C31  C30   109.89  3.000
 XMF  H32   O32  C31   108.17  3.000
 XMF  H332  C33  H331  106.71  3.000
 XMF  H332  C33  C30   111.32  3.000
 XMF  H331  C33  C30   108.64  3.000
 XMF  H332  C33  C27   107.42  3.000
 XMF  H331  C33  C27   108.49  3.000
 XMF  C30   C33  C27   113.99  3.000
 XMF  C35   N34  C23   115.26  3.000
 XMF  H35   C35  N34   116.47  3.000
 XMF  H35   C35  C28   118.52  3.000
 XMF  N34   C35  C28   125.01  3.000
 XMF  H362  C36  H361  106.68  3.000
 XMF  H362  C36  C30   108.83  3.000
 XMF  H361  C36  C30   111.99  3.000
 XMF  H362  C36  C29   107.87  3.000
 XMF  H361  C36  C29   108.05  3.000
 XMF  C30   C36  C29   113.16  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
 XMF  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 XMF  CONST_02  C4   C3   C6   C1      0.00   0.0  0
 XMF  CONST_03  C9   C3   C6   C1    180.00   0.0  0
 XMF  CONST_04  C10  C8   C6   C1    180.00   0.0  0
 XMF  CONST_05  C3   C6   C1   C2      0.00   0.0  0
 XMF  CONST_06  C8   C6   C1   C2    180.00   0.0  0
 XMF  CONST_07  C3   C4   C5   C2      0.00   0.0  0
 XMF  CONST_08  C10  C8   C6   C3      0.00   0.0  0
 XMF  CONST_09  C10  C11  C9   C3      0.00   0.0  0
 XMF  CONST_10  C8   C6   C3   C4    180.00   0.0  0
 XMF  CONST_11  C11  C9   C3   C4    180.00   0.0  0
 XMF  CONST_12  C6   C1   C2   C5      0.00   0.0  0
 XMF  CONST_13  C6   C3   C4   C5      0.00   0.0  0
 XMF  CONST_14  C9   C3   C4   C5    180.00   0.0  0
 XMF  CONST_15  C11  C9   C3   C6      0.00   0.0  0
 XMF  CONST_16  C11  C10  C8   C6      0.00   0.0  0
 XMF  CONST_17  C9   C3   C6   C8      0.00   0.0  0
 XMF  CONST_18  C9   C11  C10  C8      0.00   0.0  0
 XMF  CONST_19  C28  C25  C26  C23     0.00   0.0  0
 XMF  CONST_20  C28  C35  N34  C23     0.00   0.0  0
 XMF  CONST_21  N34  C23  C26  C25     0.00   0.0  0
 XMF  CONST_22  N34  C35  C28  C25     0.00   0.0  0
 XMF  CONST_23  C35  N34  C23  C26     0.00   0.0  0
 XMF  CONST_24  C35  C28  C25  C26     0.00   0.0  0
 XMF  CONST_25  N24  C25  C26  C23   180.00   0.0  0
 XMF  CONST_26  C35  C28  C25  N24   180.00   0.0  0
 XMF  CONST_27  C19  C17  N20  C14     0.00   0.0  0
 XMF  CONST_28  CL7  C11  C9   C3    180.00   0.0  0
 XMF  CONST_29  S12  C2   C5   C4    180.00   0.0  0
 XMF  CONST_30  S12  C2   C1   C6    180.00   0.0  0
 XMF  CONST_31  C8   C10  C11  CL7   180.00   0.0  0
 XMF  CONST_32  O18  C17  N20  C14   180.00   0.0  0
 XMF  CONST_33  C22  N20  C17  C19   180.00   0.0  0
 XMF  CONST_34  H5   C5   C2   C1    180.00   0.0  0
 XMF  CONST_35  H18  C8   C6   C1      0.00   0.0  0
 XMF  CONST_36  H4   C4   C5   C2    180.00   0.0  0
 XMF  CONST_37  H1   C1   C6   C3    180.00   0.0  0
 XMF  CONST_38  H9   C9   C3   C4      0.00   0.0  0
 XMF  CONST_39  H10  C10  C8   C6    180.00   0.0  0
 XMF  CONST_40  H35  C35  N34  C23   180.00   0.0  0
 XMF  CONST_41  H26  C26  C25  N24     0.00   0.0  0
 XMF  CONST_42  H28  C28  C25  N24     0.00   0.0  0
 XMF  CONST_43  H23  C23  C26  C25   180.00   0.0  0
 XMF  CONST_44  C22  N20  C17  O18     0.00   0.0  0
 XMF  Var_01    C17  N20  C14  C15   -17.47  30.0  1
 XMF  Var_02    N20  C14  C15  N16    52.50  30.0  1
 XMF  Var_03    N20  C17  C19  N16    -7.14  30.0  1
 XMF  Var_04    C30  C33  C27  N24    48.45  30.0  1
 XMF  Var_05    C30  C36  C29  N24   -53.06  30.0  1
 XMF  Var_06    C33  C27  N24  C25   167.66  30.0  1
 XMF  Var_07    C36  C29  N24  C25  -165.56  30.0  1
 XMF  Var_08    C27  N24  C25  C26   167.43  30.0  3
 XMF  Var_09    N16  S12  C2   C1    -90.71  30.0  2
 XMF  Var_10    C30  C22  N20  C14    90.70  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
 XMF  chir_01  N16  S12  C15  C19  positiv
 XMF  chir_02  C30  C31  C33  C36  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
 XMF  plan-1  C23  0.020
 XMF  plan-1  N24  0.020
 XMF  plan-1  C25  0.020
 XMF  plan-1  C26  0.020
 XMF  plan-1  C28  0.020
 XMF  plan-1  N34  0.020
 XMF  plan-1  C35  0.020
 XMF  plan-1  H26  0.020
 XMF  plan-1  H28  0.020
 XMF  plan-1  H35  0.020
 XMF  plan-1  H23  0.020
 XMF  plan-2  C14  0.020
 XMF  plan-2  C17  0.020
 XMF  plan-2  O18  0.020
 XMF  plan-2  C19  0.020
 XMF  plan-2  N20  0.020
 XMF  plan-2  C22  0.020
 XMF  plan-3  C1   0.020
 XMF  plan-3  C2   0.020
 XMF  plan-3  C3   0.020
 XMF  plan-3  C4   0.020
 XMF  plan-3  C5   0.020
 XMF  plan-3  C6   0.020
 XMF  plan-3  C8   0.020
 XMF  plan-3  C9   0.020
 XMF  plan-3  C10  0.020
 XMF  plan-3  C11  0.020
 XMF  plan-3  S12  0.020
 XMF  plan-3  H1   0.020
 XMF  plan-3  H4   0.020
 XMF  plan-3  H5   0.020
 XMF  plan-3  H18  0.020
 XMF  plan-3  H9   0.020
 XMF  plan-3  H10  0.020
 XMF  plan-3  CL7  0.020

