# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:18:24 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
#
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
 9MD  9MD  (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide  ligand  62  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9MD
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
 9MD  C4    C   CR16  0  -0.499   2.6213   2.7034   1.8197
 9MD  C5    C   CR56  0   0.150   1.7203   2.0528   0.9786
 9MD  C6    C   CR56  0   0.341   1.8636   0.6881   0.6842
 9MD  C8    C   CR5   0   0.449   0.1186   1.5679  -0.3267
 9MD  C10   C   CR6   0  -0.035  -1.1101   1.6753  -1.1265
 9MD  C13   C   CH1   0   0.079   1.4581  -1.7342  -1.3092
 9MD  C20   C   CH2   0  -0.449   2.9989  -1.9705  -3.2605
 9MD  C21   C   CH2   0  -0.457   2.0794  -1.0190  -2.5014
 9MD  C22   C   CH2   0  -0.431  -3.4995  -3.0724   1.0400
 9MD  C24   C   CH2   0  -0.432  -5.1220  -2.3944   2.8467
 9MD  C26   C   CH2   0  -0.423  -3.1284  -0.9404   2.3340
 9MD  C28   C   CR16  0  -0.196  -2.2881   1.5354  -3.2280
 9MD  C19   C   CH2   0  -0.454   2.2664  -3.2670  -3.5881
 9MD  C18   C   CH2   0  -0.186   1.6487  -3.8456  -2.3277
 9MD  O17   O   O2    0  -0.493   0.7907  -2.9114  -1.6972
 9MD  C11   C   CH1   0  -0.316   0.3731  -0.9047  -0.6296
 9MD  C12   C   C     0   0.608  -0.2621  -1.6314   0.5603
 9MD  O14   O   O     0  -0.479   0.4256  -2.1139   1.4456
 9MD  N15   N   NH1   0  -0.634  -1.5992  -1.6169   0.5463
 9MD  C16   C   CH1   0  -0.078  -2.4610  -2.1071   1.6063
 9MD  C23   C   CH2   0  -0.439  -4.4513  -3.5601   2.1279
 9MD  C25   C   CH2   0  -0.439  -4.0832  -1.4344   3.4163
 9MD  N7    N   NR5   0  -0.555   0.8262   0.4003  -0.1808
 9MD  C3    C   CR16  0  -0.254   2.8886  -0.0722   1.2361
 9MD  C2    C   CR6   0  -0.244   3.7745   0.5843   2.0677
 9MD  C1    C   CR6   0   0.603   3.6371   1.9487   2.3481
 9MD  N9    N   N     0  -0.452   0.6240   2.5645   0.3413
 9MD  C27   C   CR16  0  -0.282  -1.1199   1.4108  -2.4941
 9MD  C29   C   CR6   0  -0.039  -3.4511   1.9283  -2.5827
 9MD  C31   C   CR16  0  -0.195  -3.4619   2.2052  -1.2241
 9MD  C30   C   CR16  0  -0.279  -2.2864   2.0810  -0.5013
 9MD  CL34  CL  CL    0  -0.113  -4.9148   2.0798  -3.4906
 9MD  F32   F   F     0  -0.300   4.5292   2.5182   3.1650
 9MD  CL33  CL  CL    0  -0.089   5.0772  -0.2797   2.7962
 9MD  H1    H   HCR6  0   0.291   2.5234   3.7553   2.0532
 9MD  H2    H   HCH1  0   0.223   2.2547  -1.9900  -0.5978
 9MD  H3    H   HCH2  0   0.245   3.3665  -1.4910  -4.1689
 9MD  H4    H   HCH2  0   0.225   3.8769  -2.1953  -2.6463
 9MD  H6    H   HCH2  0   0.249   2.6336  -0.1398  -2.1658
 9MD  H7    H   HCH2  0   0.217  -4.0753  -2.5646   0.2568
 9MD  H8    H   HCH2  0   0.242  -2.9941  -3.9165   0.5653
 9MD  H9    H   HCH2  0   0.212  -5.7665  -1.8556   2.1438
 9MD  H10   H   HCH2  0   0.231  -5.7699  -2.7662   3.6438
 9MD  H11   H   HCH2  0   0.239  -2.3624  -0.2924   2.7671
 9MD  H12   H   HCH2  0   0.211  -3.6822  -0.3352   1.6063
 9MD  H13   H   HCR6  0   0.291  -2.2862   1.3350  -4.2903
 9MD  H14   H   HCH2  0   0.227   1.4827  -3.0801  -4.3282
 9MD  H15   H   HCH2  0   0.239   2.9487  -3.9996  -4.0248
 9MD  H16   H   HCH2  0   0.241   1.0423  -4.7251  -2.5477
 9MD  H17   H   HCH2  0   0.203   2.4432  -4.1540  -1.6331
 9MD  H18   H   HCH1  0   0.303  -0.3878  -0.7287  -1.3903
 9MD  H19   H   HNH1  0   0.392  -2.0602  -1.1910  -0.2433
 9MD  H20   H   HCH1  0   0.249  -1.8269  -2.6474   2.3127
 9MD  H21   H   HCH2  0   0.234  -5.2012  -4.2219   1.6891
 9MD  H22   H   HCH2  0   0.216  -3.8933  -4.1610   2.8539
 9MD  H23   H   HCH2  0   0.234  -4.5712  -0.5818   3.8932
 9MD  H24   H   HCH2  0   0.216  -3.5105  -1.9425   4.1998
 9MD  H25   H   HCR6  0   0.302   3.0107  -1.1284   1.0554
 9MD  H26   H   HCR6  0   0.286  -0.2093   1.1206  -3.0027
 9MD  H27   H   HCR6  0   0.291  -4.3734   2.5146  -0.7319
 9MD  H28   H   HCR6  0   0.274  -2.2899   2.2951   0.5592
 9MD  H5    H   HCH2  0   0.229   1.2839  -0.6652  -3.1657

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
 9MD  C28   C27   aromatic  1.385  0.020  1.385
 9MD  C28   C29   aromatic  1.387  0.020  1.387
 9MD  C4    C5    aromatic  1.394  0.020  1.394
 9MD  C4    C1    aromatic  1.371  0.020  1.371
 9MD  C27   C10   aromatic  1.393  0.020  1.393
 9MD  N9    C5    aromatic  1.367  0.020  1.367
 9MD  N9    C8    aromatic  1.302  0.020  1.302
 9MD  F32   C1    single    1.337  0.020  1.337
 9MD  CL34  C29   single    1.729  0.020  1.729
 9MD  C24   C25   single    1.525  0.020  1.525
 9MD  C24   C23   single    1.525  0.020  1.525
 9MD  C29   C31   aromatic  1.387  0.020  1.387
 9MD  C5    C6    aromatic  1.404  0.020  1.404
 9MD  C1    C2    aromatic  1.400  0.020  1.400
 9MD  C10   C8    single    1.470  0.020  1.470
 9MD  C10   C30   aromatic  1.393  0.020  1.393
 9MD  C25   C26   single    1.525  0.020  1.525
 9MD  C8    N7    aromatic  1.373  0.020  1.373
 9MD  C23   C22   single    1.526  0.020  1.526
 9MD  C26   C16   single    1.528  0.020  1.528
 9MD  C31   C30   aromatic  1.385  0.020  1.385
 9MD  C22   C16   single    1.527  0.020  1.527
 9MD  C6    N7    aromatic  1.381  0.020  1.381
 9MD  C6    C3    aromatic  1.390  0.020  1.390
 9MD  C2    C3    aromatic  1.381  0.020  1.381
 9MD  C2    CL33  single    1.725  0.020  1.725
 9MD  N7    C11   single    1.452  0.020  1.452
 9MD  C16   N15   single    1.451  0.020  1.451
 9MD  N15   C12   single    1.337  0.020  1.337
 9MD  C11   C12   single    1.532  0.020  1.532
 9MD  C11   C13   single    1.525  0.020  1.525
 9MD  C12   O14   double    1.220  0.020  1.220
 9MD  O17   C13   single    1.408  0.020  1.408
 9MD  O17   C18   single    1.417  0.020  1.417
 9MD  C13   C21   single    1.523  0.020  1.523
 9MD  C21   C20   single    1.526  0.020  1.526
 9MD  C18   C19   single    1.518  0.020  1.518
 9MD  C19   C20   single    1.525  0.020  1.525
 9MD  C4    H1    single    0.930  0.020  1.080
 9MD  C13   H2    single    0.970  0.020  1.090
 9MD  C20   H3    single    0.970  0.020  1.090
 9MD  C20   H4    single    0.970  0.020  1.090
 9MD  C21   H5    single    0.970  0.020  1.090
 9MD  C21   H6    single    0.970  0.020  1.090
 9MD  C22   H7    single    0.970  0.020  1.090
 9MD  C22   H8    single    0.970  0.020  1.090
 9MD  C24   H9    single    0.970  0.020  1.090
 9MD  C24   H10   single    0.970  0.020  1.090
 9MD  C26   H11   single    0.970  0.020  1.090
 9MD  C26   H12   single    0.970  0.020  1.090
 9MD  C28   H13   single    0.930  0.020  1.080
 9MD  C19   H14   single    0.970  0.020  1.090
 9MD  C19   H15   single    0.970  0.020  1.090
 9MD  C18   H16   single    0.970  0.020  1.090
 9MD  C18   H17   single    0.970  0.020  1.090
 9MD  C11   H18   single    0.970  0.020  1.090
 9MD  N15   H19   single    0.860  0.020  1.020
 9MD  C16   H20   single    0.970  0.020  1.090
 9MD  C23   H21   single    0.970  0.020  1.090
 9MD  C23   H22   single    0.970  0.020  1.090
 9MD  C25   H23   single    0.970  0.020  1.090
 9MD  C25   H24   single    0.970  0.020  1.090
 9MD  C3    H25   single    0.930  0.020  1.080
 9MD  C27   H26   single    0.930  0.020  1.080
 9MD  C31   H27   single    0.930  0.020  1.080
 9MD  C30   H28   single    0.930  0.020  1.080

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
 9MD  H1    C4   C1   121.26  3.000
 9MD  H1    C4   C5   121.70  3.000
 9MD  C1    C4   C5   117.03  3.000
 9MD  N9    C5   C6   110.36  3.000
 9MD  C6    C5   C4   120.96  3.000
 9MD  N9    C5   C4   128.68  3.000
 9MD  C3    C6   N7   133.51  3.000
 9MD  C3    C6   C5   121.58  3.000
 9MD  N7    C6   C5   104.91  3.000
 9MD  N9    C8   N7   113.35  3.000
 9MD  N7    C8   C10  123.41  3.000
 9MD  N9    C8   C10  123.21  3.000
 9MD  C30   C10  C27  119.35  3.000
 9MD  C30   C10  C8   118.89  3.000
 9MD  C27   C10  C8   121.75  3.000
 9MD  H2    C13  C11  110.73  3.000
 9MD  H2    C13  O17  109.12  3.000
 9MD  C11   C13  O17  103.90  3.000
 9MD  H2    C13  C21  108.70  3.000
 9MD  O17   C13  C21  111.74  3.000
 9MD  C11   C13  C21  112.56  3.000
 9MD  H4    C20  H3   106.69  3.000
 9MD  H4    C20  C19  109.34  3.000
 9MD  H3    C20  C19  110.90  3.000
 9MD  H4    C20  C21  109.41  3.000
 9MD  H3    C20  C21  110.08  3.000
 9MD  C19   C20  C21  110.35  3.000
 9MD  H6    C21  H5   107.15  3.000
 9MD  H6    C21  C20  110.44  3.000
 9MD  H5    C21  C20  109.72  3.000
 9MD  H6    C21  C13  110.16  3.000
 9MD  H5    C21  C13  109.28  3.000
 9MD  C20   C21  C13  110.03  3.000
 9MD  H8    C22  H7   106.88  3.000
 9MD  H8    C22  C23  110.58  3.000
 9MD  H7    C22  C23  109.26  3.000
 9MD  H8    C22  C16  109.57  3.000
 9MD  H7    C22  C16  109.22  3.000
 9MD  C23   C22  C16  111.23  3.000
 9MD  H10   C24  H9   106.66  3.000
 9MD  H10   C24  C25  110.23  3.000
 9MD  H9    C24  C25  109.32  3.000
 9MD  H10   C24  C23  110.16  3.000
 9MD  H9    C24  C23  109.41  3.000
 9MD  C25   C24  C23  110.96  3.000
 9MD  H12   C26  H11  106.84  3.000
 9MD  H12   C26  C25  109.48  3.000
 9MD  H11   C26  C25  110.46  3.000
 9MD  H12   C26  C16  109.02  3.000
 9MD  H11   C26  C16  109.59  3.000
 9MD  C25   C26  C16  111.34  3.000
 9MD  H13   C28  C29  120.75  3.000
 9MD  H13   C28  C27  120.16  3.000
 9MD  C29   C28  C27  119.09  3.000
 9MD  H15   C19  H14  106.95  3.000
 9MD  H15   C19  C18  109.30  3.000
 9MD  H14   C19  C18  109.58  3.000
 9MD  H15   C19  C20  110.87  3.000
 9MD  H14   C19  C20  110.14  3.000
 9MD  C18   C19  C20  109.95  3.000
 9MD  H17   C18  H16  107.64  3.000
 9MD  H17   C18  O17  109.97  3.000
 9MD  H16   C18  O17  106.55  3.000
 9MD  H17   C18  C19  109.71  3.000
 9MD  H16   C18  C19  111.48  3.000
 9MD  O17   C18  C19  111.38  3.000
 9MD  C18   O17  C13  112.77  3.000
 9MD  H18   C11  N7   106.75  3.000
 9MD  H18   C11  C12  109.22  3.000
 9MD  N7    C11  C12  108.39  3.000
 9MD  H18   C11  C13  105.86  3.000
 9MD  C12   C11  C13  112.52  3.000
 9MD  N7    C11  C13  113.85  3.000
 9MD  N15   C12  O14  125.12  3.000
 9MD  O14   C12  C11  121.15  3.000
 9MD  N15   C12  C11  113.66  3.000
 9MD  H19   N15  C16  116.30  3.000
 9MD  H19   N15  C12  118.02  3.000
 9MD  C16   N15  C12  125.62  3.000
 9MD  H20   C16  N15  107.14  3.000
 9MD  H20   C16  C26  108.86  3.000
 9MD  N15   C16  C26  110.44  3.000
 9MD  H20   C16  C22  108.78  3.000
 9MD  N15   C16  C22  110.28  3.000
 9MD  C26   C16  C22  111.23  3.000
 9MD  H22   C23  H21  106.48  3.000
 9MD  H22   C23  C24  109.33  3.000
 9MD  H21   C23  C24  110.53  3.000
 9MD  H22   C23  C22  109.28  3.000
 9MD  H21   C23  C22  109.61  3.000
 9MD  C24   C23  C22  111.48  3.000
 9MD  H24   C25  H23  106.47  3.000
 9MD  H24   C25  C26  109.30  3.000
 9MD  H23   C25  C26  109.67  3.000
 9MD  H24   C25  C24  109.35  3.000
 9MD  H23   C25  C24  110.50  3.000
 9MD  C26   C25  C24  111.42  3.000
 9MD  C11   N7   C8   124.78  3.000
 9MD  C11   N7   C6   127.96  3.000
 9MD  C8    N7   C6   106.05  3.000
 9MD  H25   C3   C2   119.59  3.000
 9MD  H25   C3   C6   123.54  3.000
 9MD  C2    C3   C6   116.87  3.000
 9MD  CL33  C2   C1   118.55  3.000
 9MD  CL33  C2   C3   120.05  3.000
 9MD  C1    C2   C3   121.40  3.000
 9MD  F32   C1   C2   118.18  3.000
 9MD  C2    C1   C4   122.14  3.000
 9MD  F32   C1   C4   119.68  3.000
 9MD  C8    N9   C5   105.30  3.000
 9MD  H26   C27  C28  118.99  3.000
 9MD  H26   C27  C10  120.41  3.000
 9MD  C28   C27  C10  120.60  3.000
 9MD  CL34  C29  C31  119.37  3.000
 9MD  C31   C29  C28  121.27  3.000
 9MD  CL34  C29  C28  119.37  3.000
 9MD  H27   C31  C30  120.23  3.000
 9MD  H27   C31  C29  120.65  3.000
 9MD  C30   C31  C29  119.12  3.000
 9MD  H28   C30  C31  119.39  3.000
 9MD  H28   C30  C10  120.03  3.000
 9MD  C31   C30  C10  120.57  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
 9MD  CONST_01  C8    N9   C5   C4   180.00   0.0  0
 9MD  CONST_02  N7    C6   C5   C4   180.00   0.0  0
 9MD  CONST_03  C3    C6   C5   C4     0.00   0.0  0
 9MD  CONST_04  C3    C2   C1   C4     0.00   0.0  0
 9MD  CONST_05  C2    C1   C4   C5     0.00   0.0  0
 9MD  CONST_06  C10   C8   N9   C5   180.00   0.0  0
 9MD  CONST_07  N7    C8   N9   C5     0.00   0.0  0
 9MD  CONST_08  C8    N7   C6   C5     0.00   0.0  0
 9MD  CONST_09  C2    C3   C6   C5     0.00   0.0  0
 9MD  CONST_10  C1    C4   C5   C6     0.00   0.0  0
 9MD  CONST_11  C8    N9   C5   C6     0.00   0.0  0
 9MD  CONST_12  N9    C8   N7   C6     0.00   0.0  0
 9MD  CONST_13  C10   C8   N7   C6   180.00   0.0  0
 9MD  CONST_14  C1    C2   C3   C6     0.00   0.0  0
 9MD  CONST_15  C28   C27  C10  C8   180.00   0.0  0
 9MD  CONST_16  C31   C30  C10  C8   180.00   0.0  0
 9MD  CONST_17  C3    C6   N7   C8   180.00   0.0  0
 9MD  CONST_18  C29   C28  C27  C10    0.00   0.0  0
 9MD  CONST_19  C29   C31  C30  C10    0.00   0.0  0
 9MD  CONST_20  C30   C10  C27  C28    0.00   0.0  0
 9MD  CONST_21  C30   C31  C29  C28    0.00   0.0  0
 9MD  CONST_24  N9    C5   C6   N7     0.00   0.0  0
 9MD  CONST_25  C2    C3   C6   N7   180.00   0.0  0
 9MD  CONST_26  N9    C5   C6   C3   180.00   0.0  0
 9MD  CONST_27  N9    C5   C4   C1   180.00   0.0  0
 9MD  CONST_30  C31   C29  C28  C27    0.00   0.0  0
 9MD  CONST_31  C31   C30  C10  C27    0.00   0.0  0
 9MD  CONST_32  CL33  C2   C1   C4   180.00   0.0  0
 9MD  CONST_33  F32   C1   C4   C5   180.00   0.0  0
 9MD  CONST_34  C11   N7   C6   C5   180.00   0.0  0
 9MD  CONST_35  CL33  C2   C3   C6   180.00   0.0  0
 9MD  CONST_36  C11   N7   C8   C10    0.00   0.0  0
 9MD  CONST_37  N9    C8   N7   C11  180.00   0.0  0
 9MD  CONST_38  C3    C6   N7   C11    0.00   0.0  0
 9MD  CONST_39  F32   C1   C2   C3   180.00   0.0  0
 9MD  CONST_40  CL34  C29  C28  C27  180.00   0.0  0
 9MD  CONST_41  CL34  C29  C31  C30  180.00   0.0  0
 9MD  CONST_42  H25   C3   C6   C5   180.00   0.0  0
 9MD  CONST_43  H1    C4   C5   C6   180.00   0.0  0
 9MD  CONST_44  H26   C27  C10  C8     0.00   0.0  0
 9MD  CONST_45  H28   C30  C10  C8     0.00   0.0  0
 9MD  CONST_46  H13   C28  C27  C10  180.00   0.0  0
 9MD  CONST_47  H27   C31  C30  C10  180.00   0.0  0
 9MD  CONST_48  C16   N15  C12  C11  180.00   0.0  0
 9MD  CONST_49  C16   N15  C12  O14    0.00   0.0  0
 9MD  CONST_50  H19   N15  C12  C11    0.00   0.0  0
 9MD  Var_01    C19   C18  O17  C13  -60.41  30.0  1
 9MD  Var_02    C19   C20  C21  C13   51.67  30.0  1
 9MD  Var_03    O17   C18  C19  C20   55.97  30.0  1
 9MD  Var_04    C18   C19  C20  C21  -52.27  30.0  1
 9MD  Var_05    C25   C24  C23  C22  -55.60  30.0  1
 9MD  Var_06    C16   C26  C25  C24  -55.28  30.0  1
 9MD  Var_07    C16   C22  C23  C24   55.48  30.0  1
 9MD  Var_08    C23   C24  C25  C26   55.47  30.0  1

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
 9MD  chir_01  C13  C11  O17  C21  negativ
 9MD  chir_02  C11  N7   C13  C12  negativ
 9MD  chir_03  C16  N15  C26  C22  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
 9MD  plan-1  C8    0.020
 9MD  plan-1  C10   0.020
 9MD  plan-1  C28   0.020
 9MD  plan-1  C27   0.020
 9MD  plan-1  C29   0.020
 9MD  plan-1  C31   0.020
 9MD  plan-1  C30   0.020
 9MD  plan-1  CL34  0.020
 9MD  plan-1  H13   0.020
 9MD  plan-1  H26   0.020
 9MD  plan-1  H27   0.020
 9MD  plan-1  H28   0.020
 9MD  plan-2  C11   0.020
 9MD  plan-2  C12   0.020
 9MD  plan-2  O14   0.020
 9MD  plan-2  N15   0.020
 9MD  plan-2  C16   0.020
 9MD  plan-2  H19   0.020
 9MD  plan-3  C4    0.020
 9MD  plan-3  C5    0.020
 9MD  plan-3  C6    0.020
 9MD  plan-3  C8    0.020
 9MD  plan-3  C10   0.020
 9MD  plan-3  C11   0.020
 9MD  plan-3  N7    0.020
 9MD  plan-3  C3    0.020
 9MD  plan-3  C2    0.020
 9MD  plan-3  C1    0.020
 9MD  plan-3  N9    0.020
 9MD  plan-3  F32   0.020
 9MD  plan-3  CL33  0.020
 9MD  plan-3  H1    0.020
 9MD  plan-3  H25   0.020

