# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:23:11 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1
#
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
 MKK  MKK  1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]ethanone  ligand  67  34  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MKK
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
 MKK  C1    C  CR6   0   0.104  -2.1286   4.5085   0.8021
 MKK  C2    C  CR16  0  -0.402  -2.1954   3.1234   0.7092
 MKK  C3    C  CR6   0   0.268  -1.8214   2.4329  -0.4474
 MKK  C4    C  CR6   0   0.483  -1.3554   3.1938  -1.5228
 MKK  C5    C  CR16  0  -0.399  -1.2914   4.5687  -1.4547
 MKK  C6    C  CR16  0  -0.306  -1.6747   5.2295  -0.2974
 MKK  N4    N  NR5   0  -0.398  -1.8855   1.0497  -0.4633
 MKK  N1    N  N     0  -0.182  -1.9084   0.3477  -1.5824
 MKK  C24   C  CR5   0   0.175  -1.9891  -0.9073  -1.3172
 MKK  C13   C  CR5   0  -0.286  -2.0030  -1.2166   0.1674
 MKK  C14   C  CH2   0  -0.283  -2.1067   0.2261   0.7240
 MKK  C17   C  CR6   0   0.219  -3.2308  -2.0311   0.5453
 MKK  C19   C  CR16  0  -0.311  -4.4770  -1.6458   0.0487
 MKK  C20   C  CR16  0  -0.241  -5.6285  -2.3431   0.3781
 MKK  C21   C  CR16  0  -0.273  -5.5587  -3.4461   1.2204
 MKK  C22   C  CR16  0  -0.236  -4.3279  -3.8352   1.7257
 MKK  C23   C  CR16  0  -0.337  -3.1746  -3.1344   1.3900
 MKK  C29   C  C     0   0.342  -2.0041  -1.8971  -2.3928
 MKK  C9    C  CH3   0  -0.770  -2.0469  -1.3928  -3.8097
 MKK  O39   O  O     0  -0.403  -1.9976  -3.0843  -2.1243
 MKK  F40   F  F     0  -0.307  -0.9343   2.5953  -2.6469
 MKK  C10   C  CH3   0  -0.721  -2.5710   5.2065   2.0553
 MKK  C7    C  CH2   0  -0.441  -0.6829  -1.8738   0.6027
 MKK  C8    C  CH2   0  -0.460   0.5719  -1.1580   0.1140
 MKK  C11   C  CH2   0  -0.247   1.8186  -1.7931   0.7153
 MKK  N2    N  NT    0  -0.429   3.0572  -1.2841   0.1564
 MKK  C12   C  CH2   0  -0.278   3.3071   0.1007   0.5095
 MKK  C15   C  CH2   0  -0.280   4.1855  -2.1104   0.5453
 MKK  C16   C  CH2   0  -0.314   5.4659  -1.6316  -0.1174
 MKK  C18   C  CH2   0  -0.317   4.5763   0.6062  -0.1569
 MKK  N3    N  NT    0  -0.441   5.7014  -0.2355   0.1959
 MKK  C25   C  C     0   0.513   6.8173   0.1696   0.8398
 MKK  C26   C  CH3   0  -0.806   6.9348   1.6419   1.1625
 MKK  O1    O  O     0  -0.510   7.7080  -0.6121   1.1531
 MKK  H2    H  HCR6  0   0.282  -2.5560   2.5674   1.5649
 MKK  H5    H  HCR6  0   0.279  -0.9223   5.1189  -2.3109
 MKK  H6    H  HCR6  0   0.258  -1.6111   6.3093  -0.2546
 MKK  H141  H  HCH2  0   0.285  -1.3562   0.4354   1.4884
 MKK  H142  H  HCH2  0   0.287  -3.0900   0.4356   1.1518
 MKK  H19   H  HCR6  0   0.252  -4.5565  -0.7883  -0.6100
 MKK  H20   H  HCR6  0   0.256  -6.5816  -2.0258  -0.0250
 MKK  H21   H  HCR6  0   0.255  -6.4551  -3.9950   1.4781
 MKK  H22   H  HCR6  0   0.255  -4.2575  -4.6906   2.3852
 MKK  H23   H  HCR6  0   0.255  -2.2323  -3.4703   1.8000
 MKK  H91   H  HCH3  0   0.262  -1.3342  -0.5867  -3.9748
 MKK  H92   H  HCH3  0   0.258  -1.8434  -2.2054  -4.5038
 MKK  H93   H  HCH3  0   0.268  -3.0385  -0.9913  -4.0274
 MKK  H101  H  HCH3  0   0.251  -3.5863   5.5934   1.9488
 MKK  H102  H  HCH3  0   0.245  -2.5656   4.5342   2.9121
 MKK  H103  H  HCH3  0   0.247  -1.9272   6.0545   2.2878
 MKK  H71   H  HCH2  0   0.243  -0.6680  -1.9123   1.6967
 MKK  H72   H  HCH2  0   0.251  -0.6590  -2.9075   0.2532
 MKK  H81   H  HCH2  0   0.231   0.6435  -1.2138  -0.9754
 MKK  H82   H  HCH2  0   0.233   0.5258  -0.0969   0.3733
 MKK  H111  H  HCH2  0   0.193   1.7914  -1.6827   1.8136
 MKK  H112  H  HCH2  0   0.231   1.7859  -2.8687   0.5167
 MKK  H121  H  HCH2  0   0.245   2.4785   0.7264   0.1753
 MKK  H122  H  HCH2  0   0.197   3.3967   0.2333   1.6021
 MKK  H151  H  HCH2  0   0.197   4.3294  -2.1192   1.6397
 MKK  H152  H  HCH2  0   0.244   3.9961  -3.1411   0.2375
 MKK  H161  H  HCH2  0   0.264   6.3084  -2.2311   0.2159
 MKK  H162  H  HCH2  0   0.239   5.3794  -1.7427  -1.2032
 MKK  H181  H  HCH2  0   0.243   4.4463   0.5903  -1.2438
 MKK  H182  H  HCH2  0   0.275   4.7514   1.6382   0.1325
 MKK  H261  H  HCH3  0   0.264   6.1578   1.9643   1.8571
 MKK  H262  H  HCH3  0   0.268   7.9014   1.8253   1.6243
 MKK  H263  H  HCH3  0   0.265   6.8554   2.2650   0.2716

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
 MKK  C1   C10   single    1.501  0.020  1.501
 MKK  C1   C6    aromatic  1.391  0.020  1.391
 MKK  C1   C2    aromatic  1.390  0.020  1.390
 MKK  C2   C3    aromatic  1.398  0.020  1.398
 MKK  C2   H2    single    0.930  0.020  1.080
 MKK  C3   C4    aromatic  1.397  0.020  1.397
 MKK  C3   N4    single    1.385  0.020  1.385
 MKK  C4   C5    aromatic  1.378  0.020  1.378
 MKK  C4   F40   single    1.341  0.020  1.341
 MKK  C5   C6    aromatic  1.387  0.020  1.387
 MKK  C5   H5    single    0.930  0.020  1.080
 MKK  C6   H6    single    0.930  0.020  1.080
 MKK  N4   N1    single    1.321  0.020  1.321
 MKK  N4   C14   single    1.462  0.020  1.462
 MKK  N1   C24   double    1.285  0.020  1.285
 MKK  C24  C13   single    1.517  0.020  1.517
 MKK  C24  C29   single    1.462  0.020  1.462
 MKK  C13  C7    single    1.538  0.020  1.538
 MKK  C13  C14   single    1.550  0.020  1.550
 MKK  C13  C17   single    1.521  0.020  1.521
 MKK  C14  H141  single    0.970  0.020  1.090
 MKK  C14  H142  single    0.970  0.020  1.090
 MKK  C17  C19   aromatic  1.396  0.020  1.396
 MKK  C17  C23   aromatic  1.391  0.020  1.391
 MKK  C19  C20   aromatic  1.386  0.020  1.386
 MKK  C19  H19   single    0.930  0.020  1.080
 MKK  C20  C21   aromatic  1.390  0.020  1.390
 MKK  C20  H20   single    0.930  0.020  1.080
 MKK  C21  C22   aromatic  1.386  0.020  1.386
 MKK  C21  H21   single    0.930  0.020  1.080
 MKK  C22  C23   aromatic  1.391  0.020  1.391
 MKK  C22  H22   single    0.930  0.020  1.080
 MKK  C23  H23   single    0.930  0.020  1.080
 MKK  C29  C9    single    1.505  0.020  1.505
 MKK  C29  O39   double    1.217  0.020  1.217
 MKK  C9   H91   single    0.970  0.020  1.090
 MKK  C9   H92   single    0.970  0.020  1.090
 MKK  C9   H93   single    0.970  0.020  1.090
 MKK  C10  H101  single    0.970  0.020  1.090
 MKK  C10  H102  single    0.970  0.020  1.090
 MKK  C10  H103  single    0.970  0.020  1.090
 MKK  C7   C8    single    1.525  0.020  1.525
 MKK  C7   H71   single    0.970  0.020  1.090
 MKK  C7   H72   single    0.970  0.020  1.090
 MKK  C8   C11   single    1.523  0.020  1.523
 MKK  C8   H81   single    0.970  0.020  1.090
 MKK  C8   H82   single    0.970  0.020  1.090
 MKK  C11  N2    single    1.451  0.020  1.451
 MKK  C11  H111  single    0.970  0.020  1.090
 MKK  C11  H112  single    0.970  0.020  1.090
 MKK  N2   C15   single    1.452  0.020  1.452
 MKK  N2   C12   single    1.451  0.020  1.451
 MKK  C12  C18   single    1.520  0.020  1.520
 MKK  C12  H121  single    0.970  0.020  1.090
 MKK  C12  H122  single    0.970  0.020  1.090
 MKK  C15  C16   single    1.519  0.020  1.519
 MKK  C15  H151  single    0.970  0.020  1.090
 MKK  C15  H152  single    0.970  0.020  1.090
 MKK  C16  N3    single    1.450  0.020  1.450
 MKK  C16  H161  single    0.970  0.020  1.090
 MKK  C16  H162  single    0.970  0.020  1.090
 MKK  C18  N3    single    1.449  0.020  1.449
 MKK  C18  H181  single    0.970  0.020  1.090
 MKK  C18  H182  single    0.970  0.020  1.090
 MKK  N3   C25   single    1.351  0.020  1.351
 MKK  C25  O1    double    1.226  0.020  1.226
 MKK  C25  C26   single    1.512  0.020  1.512
 MKK  C26  H261  single    0.970  0.020  1.090
 MKK  C26  H262  single    0.970  0.020  1.090
 MKK  C26  H263  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
 MKK  C10   C1   C6    121.00  3.000
 MKK  C6    C1   C2    118.65  3.000
 MKK  C10   C1   C2    120.34  3.000
 MKK  H2    C2   C3    119.31  3.000
 MKK  H2    C2   C1    118.36  3.000
 MKK  C3    C2   C1    122.33  3.000
 MKK  N4    C3   C4    123.40  3.000
 MKK  N4    C3   C2    119.37  3.000
 MKK  C4    C3   C2    117.19  3.000
 MKK  F40   C4   C5    118.17  3.000
 MKK  F40   C4   C3    120.45  3.000
 MKK  C5    C4   C3    121.38  3.000
 MKK  H5    C5   C6    120.80  3.000
 MKK  H5    C5   C4    118.93  3.000
 MKK  C6    C5   C4    120.26  3.000
 MKK  H6    C6   C5    119.48  3.000
 MKK  H6    C6   C1    120.33  3.000
 MKK  C5    C6   C1    120.19  3.000
 MKK  C14   N4   N1    112.70  3.000
 MKK  C14   N4   C3    124.09  3.000
 MKK  N1    N4   C3    122.77  3.000
 MKK  C24   N1   N4    110.19  3.000
 MKK  C29   C24  C13   125.60  3.000
 MKK  C29   C24  N1    120.67  3.000
 MKK  C13   C24  N1    113.69  3.000
 MKK  C7    C13  C17   113.19  3.000
 MKK  C17   C13  C14   110.81  3.000
 MKK  C7    C13  C14   110.71  3.000
 MKK  C17   C13  C24   111.09  3.000
 MKK  C14   C13  C24    99.34  3.000
 MKK  C7    C13  C24   110.89  3.000
 MKK  H142  C14  H141  107.93  3.000
 MKK  H142  C14  C13   112.29  3.000
 MKK  H141  C14  C13   112.58  3.000
 MKK  H142  C14  N4    110.25  3.000
 MKK  H141  C14  N4    110.90  3.000
 MKK  C13   C14  N4    102.87  3.000
 MKK  C23   C17  C19   118.11  3.000
 MKK  C23   C17  C13   122.90  3.000
 MKK  C19   C17  C13   118.98  3.000
 MKK  H19   C19  C20   118.77  3.000
 MKK  H19   C19  C17   120.00  3.000
 MKK  C20   C19  C17   121.23  3.000
 MKK  H20   C20  C21   120.18  3.000
 MKK  H20   C20  C19   119.71  3.000
 MKK  C21   C20  C19   120.11  3.000
 MKK  H21   C21  C22   120.42  3.000
 MKK  H21   C21  C20   120.35  3.000
 MKK  C22   C21  C20   119.23  3.000
 MKK  H22   C22  C23   119.43  3.000
 MKK  H22   C22  C21   120.11  3.000
 MKK  C23   C22  C21   120.46  3.000
 MKK  H23   C23  C22   118.34  3.000
 MKK  H23   C23  C17   120.80  3.000
 MKK  C22   C23  C17   120.86  3.000
 MKK  O39   C29  C9    122.33  3.000
 MKK  O39   C29  C24   119.88  3.000
 MKK  C9    C29  C24   117.79  3.000
 MKK  H93   C9   H92   108.50  3.000
 MKK  H93   C9   H91   106.98  3.000
 MKK  H92   C9   H91   109.51  3.000
 MKK  H93   C9   C29   109.69  3.000
 MKK  H92   C9   C29   110.19  3.000
 MKK  H91   C9   C29   111.86  3.000
 MKK  H103  C10  H102  108.03  3.000
 MKK  H103  C10  H101  107.13  3.000
 MKK  H102  C10  H101  107.46  3.000
 MKK  H103  C10  C1    111.46  3.000
 MKK  H102  C10  C1    111.61  3.000
 MKK  H101  C10  C1    110.94  3.000
 MKK  H72   C7   H71   106.64  3.000
 MKK  H72   C7   C8    108.90  3.000
 MKK  H71   C7   C8    109.00  3.000
 MKK  H72   C7   C13   109.44  3.000
 MKK  H71   C7   C13   108.04  3.000
 MKK  C8    C7   C13   114.52  3.000
 MKK  H82   C8   H81   106.77  3.000
 MKK  H82   C8   C11   110.22  3.000
 MKK  H81   C8   C11   108.58  3.000
 MKK  H82   C8   C7    110.17  3.000
 MKK  H81   C8   C7    110.44  3.000
 MKK  C11   C8   C7    110.57  3.000
 MKK  H112  C11  H111  106.15  3.000
 MKK  H112  C11  N2    107.48  3.000
 MKK  H111  C11  N2    111.66  3.000
 MKK  H112  C11  C8    108.29  3.000
 MKK  H111  C11  C8    109.32  3.000
 MKK  N2    C11  C8    113.60  3.000
 MKK  C15   N2   C12   110.13  3.000
 MKK  C12   N2   C11   112.84  3.000
 MKK  C15   N2   C11   111.14  3.000
 MKK  H122  C12  H121  107.21  3.000
 MKK  H122  C12  C18   109.03  3.000
 MKK  H121  C12  C18   108.01  3.000
 MKK  H122  C12  N2    111.68  3.000
 MKK  H121  C12  N2    110.00  3.000
 MKK  C18   C12  N2    110.77  3.000
 MKK  H152  C15  H151  107.13  3.000
 MKK  H152  C15  C16   108.71  3.000
 MKK  H151  C15  C16   108.97  3.000
 MKK  H152  C15  N2    109.08  3.000
 MKK  H151  C15  N2    111.81  3.000
 MKK  C16   C15  N2    111.03  3.000
 MKK  H162  C16  H161  108.03  3.000
 MKK  H162  C16  N3    108.95  3.000
 MKK  H161  C16  N3    109.82  3.000
 MKK  H162  C16  C15   109.51  3.000
 MKK  H161  C16  C15   110.23  3.000
 MKK  N3    C16  C15   110.25  3.000
 MKK  H182  C18  H181  107.31  3.000
 MKK  H182  C18  N3    111.23  3.000
 MKK  H181  C18  N3    108.99  3.000
 MKK  H182  C18  C12   109.51  3.000
 MKK  H181  C18  C12   109.34  3.000
 MKK  N3    C18  C12   110.39  3.000
 MKK  C25   N3   C18   125.70  3.000
 MKK  C25   N3   C16   121.73  3.000
 MKK  C18   N3   C16   112.38  3.000
 MKK  O1    C25  C26   120.67  3.000
 MKK  C26   C25  N3    117.26  3.000
 MKK  O1    C25  N3    122.07  3.000
 MKK  H263  C26  H262  108.39  3.000
 MKK  H263  C26  H261  107.43  3.000
 MKK  H262  C26  H261  108.24  3.000
 MKK  H263  C26  C25   112.12  3.000
 MKK  H262  C26  C25   108.92  3.000
 MKK  H261  C26  C25   111.62  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
 MKK  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 MKK  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 MKK  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 MKK  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MKK  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 MKK  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MKK  CONST_07  C21   C20  C19  C17     0.00   0.0  0
 MKK  CONST_08  C21   C22  C23  C17     0.00   0.0  0
 MKK  CONST_09  C22   C23  C17  C19     0.00   0.0  0
 MKK  CONST_10  C22   C21  C20  C19     0.00   0.0  0
 MKK  CONST_11  C23   C17  C19  C20     0.00   0.0  0
 MKK  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 MKK  CONST_13  N4    C3   C2   C1    180.00   0.0  0
 MKK  CONST_14  N4    C3   C4   C5    180.00   0.0  0
 MKK  CONST_15  C20   C19  C17  C13   180.00   0.0  0
 MKK  CONST_16  C22   C23  C17  C13   180.00   0.0  0
 MKK  CONST_17  F40   C4   C3   C2    180.00   0.0  0
 MKK  CONST_18  C10   C1   C2   C3    180.00   0.0  0
 MKK  CONST_19  C10   C1   C6   C5    180.00   0.0  0
 MKK  CONST_20  F40   C4   C5   C6    180.00   0.0  0
 MKK  CONST_21  F40   C4   C3   N4      0.00   0.0  0
 MKK  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 MKK  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 MKK  CONST_24  H2    C2   C3   C4    180.00   0.0  0
 MKK  CONST_25  H19   C19  C17  C13     0.00   0.0  0
 MKK  CONST_26  H23   C23  C17  C13     0.00   0.0  0
 MKK  CONST_27  H20   C20  C19  C17   180.00   0.0  0
 MKK  CONST_28  H22   C22  C23  C17   180.00   0.0  0
 MKK  CONST_29  H21   C21  C20  C19   180.00   0.0  0
 MKK  CONST_30  O1    C25  N3   C16     0.00   0.0  0
 MKK  CONST_31  C26   C25  N3   C16   180.00   0.0  0
 MKK  CONST_32  O1    C25  N3   C18   180.00   0.0  0
 MKK  CONST_33  C26   C25  N3   C18     0.00   0.0  0
 MKK  Var_01    N1    N4   C3   C2    161.05  30.0  2
 MKK  Var_02    C13   C14  N4   C3   -176.70  30.0  1
 MKK  Var_03    C13   C24  N1   N4     -1.27  30.0  1
 MKK  Var_04    N3    C16  C15  N2     56.12  30.0  1
 MKK  Var_05    N3    C18  C12  N2    -56.39  30.0  1
 MKK  Var_06    C16   C15  N2   C12   -58.08  30.0  1
 MKK  Var_07    C16   N3   C18  C12    55.27  30.0  1
 MKK  Var_08    C18   C12  N2   C15    58.07  30.0  1
 MKK  Var_09    C18   N3   C16  C15   -55.05  30.0  1
 MKK  Var_10    C9    C29  C24  N1     -5.37  30.0  2
 MKK  Var_11    C15   N2   C11  C8   -167.72  30.0  3
 MKK  Var_12    H101  C10  C1   C2    -98.66  30.0  2
 MKK  Var_13    C11   C8   C7   C13   173.98  30.0  3
 MKK  Var_14    N2    C11  C8   C7    172.08  30.0  3
 MKK  Var_15    H91   C9   C29  C24    46.02  30.0  3
 MKK  Var_16    H261  C26  C25  N3     63.79  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
 MKK  chir_01  C13  C24  C14  C17  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
 MKK  plan-1  C1   0.020
 MKK  plan-1  C2   0.020
 MKK  plan-1  C3   0.020
 MKK  plan-1  C4   0.020
 MKK  plan-1  C5   0.020
 MKK  plan-1  C6   0.020
 MKK  plan-1  N4   0.020
 MKK  plan-1  F40  0.020
 MKK  plan-1  C10  0.020
 MKK  plan-1  H2   0.020
 MKK  plan-1  H5   0.020
 MKK  plan-1  H6   0.020
 MKK  plan-2  C13  0.020
 MKK  plan-2  C17  0.020
 MKK  plan-2  C19  0.020
 MKK  plan-2  C20  0.020
 MKK  plan-2  C21  0.020
 MKK  plan-2  C22  0.020
 MKK  plan-2  C23  0.020
 MKK  plan-2  H19  0.020
 MKK  plan-2  H20  0.020
 MKK  plan-2  H21  0.020
 MKK  plan-2  H22  0.020
 MKK  plan-2  H23  0.020
 MKK  plan-3  C24  0.020
 MKK  plan-3  C29  0.020
 MKK  plan-3  C9   0.020
 MKK  plan-3  O39  0.020
 MKK  plan-4  C16  0.020
 MKK  plan-4  C18  0.020
 MKK  plan-4  N3   0.020
 MKK  plan-4  C25  0.020
 MKK  plan-4  C26  0.020
 MKK  plan-4  O1   0.020
 MKK  plan-5  C3   0.020
 MKK  plan-5  N4   0.020
 MKK  plan-5  N1   0.020
 MKK  plan-5  C14  0.020

