# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:41:31 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 1-{(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl}ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c5ccccc5)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
 MKR  MKR  1-{(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-2-yl}ethanone  ligand  66  35  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MKR
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
 MKR  C1    C  CR6   0   0.526   3.2398   4.3177   0.7839
 MKR  C2    C  CR16  0  -0.493   2.6746   3.0989   1.0914
 MKR  C3    C  CR6   0   0.364   2.4949   2.1736   0.0667
 MKR  C4    C  CR6   0   0.309   2.9060   2.4780  -1.2401
 MKR  C5    C  CR16  0  -0.350   3.4641   3.7180  -1.5067
 MKR  C6    C  CR16  0  -0.422   3.6303   4.6560  -0.4977
 MKR  N2    N  NR5   0  -0.413   1.9040   0.9446   0.2688
 MKR  N12   N  N     0  -0.180   1.7733   0.3772   1.4521
 MKR  C8    C  CR5   0   0.172   1.4572  -0.8611   1.3057
 MKR  C14   C  CR5   0  -0.287   1.3908  -1.3135  -0.1441
 MKR  C15   C  CR15  0  -0.067   1.6004   0.0619  -0.8471
 MKR  C18   C  CR6   0   0.179   2.5221  -2.2873  -0.4536
 MKR  C20   C  C     0   0.348   1.2666  -1.7235   2.4739
 MKR  C9    C  CH3   0  -0.772   1.3916  -1.0951   3.8345
 MKR  O25   O  O     0  -0.398   1.0236  -2.9054   2.3195
 MKR  C26   C  CR16  0  -0.310   3.7369  -2.2007   0.2262
 MKR  C27   C  CR16  0  -0.241   4.7923  -3.0473  -0.0807
 MKR  C28   C  CR16  0  -0.268   4.6563  -3.9982  -1.0827
 MKR  C29   C  CR16  0  -0.240   3.4563  -4.0897  -1.7725
 MKR  C30   C  CR16  0  -0.311   2.4008  -3.2423  -1.4608
 MKR  O1    O  O2    0  -0.478   2.7683   1.5905  -2.2581
 MKR  F1    F  F     0  -0.319   3.4091   5.2113   1.7736
 MKR  C7    C  CH2   0  -0.181   2.7042   0.2230  -1.8761
 MKR  C10   C  CH2   0  -0.447   0.0115  -1.8828  -0.5175
 MKR  C11   C  CH2   0  -0.466  -1.1724  -1.1015   0.0418
 MKR  C12   C  CH2   0  -0.249  -2.4748  -1.6231  -0.5516
 MKR  N3    N  NT    0  -0.429  -3.6639  -1.0328   0.0341
 MKR  C16   C  CH2   0  -0.281  -4.8530  -1.7793  -0.3362
 MKR  C17   C  CH2   0  -0.280  -3.8220   0.3682  -0.3100
 MKR  C19   C  CH2   0  -0.316  -6.0858  -1.2140   0.3476
 MKR  C21   C  CH2   0  -0.319  -5.0449   0.9566   0.3746
 MKR  N1    N  NT    0  -0.441  -6.2290   0.1947   0.0331
 MKR  C22   C  C     0   0.513  -7.3011   0.6648  -0.6410
 MKR  C24   C  CH3   0  -0.805  -7.3101   2.1356  -0.9894
 MKR  O2    O  O     0  -0.510  -8.2382  -0.0587  -0.9586
 MKR  H2    H  HCR6  0   0.295   2.3731   2.8650   2.1035
 MKR  H5    H  HCR6  0   0.281   3.7771   3.9496  -2.5165
 MKR  H6    H  HCR6  0   0.281   4.0690   5.6217  -0.7082
 MKR  H15   H  HCR5  0   0.297   0.6620   0.3854  -1.3106
 MKR  H91   H  HCH3  0   0.265   0.6985  -0.2616   3.9466
 MKR  H92   H  HCH3  0   0.261   1.1905  -1.8332   4.6077
 MKR  H93   H  HCH3  0   0.267   2.3957  -0.6947   3.9808
 MKR  H26   H  HCR6  0   0.258   3.8766  -1.4641   1.0086
 MKR  H27   H  HCR6  0   0.258   5.7226  -2.9611   0.4657
 MKR  H28   H  HCR6  0   0.257   5.4777  -4.6602  -1.3240
 MKR  H29   H  HCR6  0   0.258   3.3366  -4.8242  -2.5582
 MKR  H30   H  HCR6  0   0.257   1.4788  -3.3377  -2.0183
 MKR  H71   H  HCH2  0   0.246   3.6694  -0.1042  -1.4790
 MKR  H72   H  HCH2  0   0.270   2.4862  -0.3456  -2.7784
 MKR  H101  H  HCH2  0   0.245  -0.0648  -1.9058  -1.6092
 MKR  H102  H  HCH2  0   0.258  -0.0542  -2.9186  -0.1816
 MKR  H111  H  HCH2  0   0.234  -1.2182  -1.2005   1.1295
 MKR  H112  H  HCH2  0   0.237  -1.0606  -0.0342  -0.1687
 MKR  H121  H  HCH2  0   0.194  -2.4529  -1.4901  -1.6476
 MKR  H122  H  HCH2  0   0.232  -2.5229  -2.7021  -0.3773
 MKR  H161  H  HCH2  0   0.197  -5.0159  -1.7761  -1.4280
 MKR  H162  H  HCH2  0   0.244  -4.7274  -2.8212  -0.0334
 MKR  H171  H  HCH2  0   0.249  -2.9459   0.9312   0.0145
 MKR  H172  H  HCH2  0   0.197  -3.9172   0.5114  -1.4009
 MKR  H191  H  HCH2  0   0.264  -6.9731  -1.7550   0.0309
 MKR  H192  H  HCH2  0   0.240  -5.9889  -1.3274   1.4319
 MKR  H211  H  HCH2  0   0.244  -4.9050   0.9252   1.4598
 MKR  H212  H  HCH2  0   0.275  -5.1541   1.9999   0.0936
 MKR  H241  H  HCH3  0   0.264  -6.5020   2.3888  -1.6771
 MKR  H242  H  HCH3  0   0.268  -8.2541   2.3779  -1.4703
 MKR  H243  H  HCH3  0   0.265  -7.2015   2.7682  -0.1084

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
 MKR  C1   C2    aromatic  1.378  0.020  1.378
 MKR  C1   C6    aromatic  1.382  0.020  1.382
 MKR  C1   F1    single    1.344  0.020  1.344
 MKR  C2   C3    aromatic  1.392  0.020  1.392
 MKR  C2   H2    single    0.930  0.020  1.080
 MKR  C3   N2    single    1.379  0.020  1.379
 MKR  C3   C4    aromatic  1.403  0.020  1.403
 MKR  C4   O1    single    1.358  0.020  1.358
 MKR  C4   C5    aromatic  1.386  0.020  1.386
 MKR  C5   C6    aromatic  1.388  0.020  1.388
 MKR  C5   H5    single    0.930  0.020  1.080
 MKR  C6   H6    single    0.930  0.020  1.080
 MKR  N2   N12   single    1.319  0.020  1.319
 MKR  N2   C15   single    1.455  0.020  1.455
 MKR  N12  C8    double    1.286  0.020  1.286
 MKR  C8   C20   single    1.464  0.020  1.464
 MKR  C8   C14   single    1.520  0.020  1.520
 MKR  C14  C18   single    1.524  0.020  1.524
 MKR  C14  C10   single    1.538  0.020  1.538
 MKR  C14  C15   single    1.559  0.020  1.559
 MKR  C15  C7    single    1.518  0.020  1.518
 MKR  C15  H15   single    0.970  0.020  1.090
 MKR  C18  C26   aromatic  1.395  0.020  1.395
 MKR  C18  C30   aromatic  1.393  0.020  1.393
 MKR  C20  O25   double    1.216  0.020  1.216
 MKR  C20  C9    single    1.504  0.020  1.504
 MKR  C9   H91   single    0.970  0.020  1.090
 MKR  C9   H92   single    0.970  0.020  1.090
 MKR  C9   H93   single    0.970  0.020  1.090
 MKR  C26  C27   aromatic  1.387  0.020  1.387
 MKR  C26  H26   single    0.930  0.020  1.080
 MKR  C27  C28   aromatic  1.388  0.020  1.388
 MKR  C27  H27   single    0.930  0.020  1.080
 MKR  C28  C29   aromatic  1.387  0.020  1.387
 MKR  C28  H28   single    0.930  0.020  1.080
 MKR  C29  C30   aromatic  1.389  0.020  1.389
 MKR  C29  H29   single    0.930  0.020  1.080
 MKR  C30  H30   single    0.930  0.020  1.080
 MKR  O1   C7    single    1.421  0.020  1.421
 MKR  C7   H71   single    0.970  0.020  1.090
 MKR  C7   H72   single    0.970  0.020  1.090
 MKR  C10  C11   single    1.525  0.020  1.525
 MKR  C10  H101  single    0.970  0.020  1.090
 MKR  C10  H102  single    0.970  0.020  1.090
 MKR  C11  C12   single    1.523  0.020  1.523
 MKR  C11  H111  single    0.970  0.020  1.090
 MKR  C11  H112  single    0.970  0.020  1.090
 MKR  C12  N3    single    1.451  0.020  1.451
 MKR  C12  H121  single    0.970  0.020  1.090
 MKR  C12  H122  single    0.970  0.020  1.090
 MKR  N3   C16   single    1.452  0.020  1.452
 MKR  N3   C17   single    1.451  0.020  1.451
 MKR  C16  C19   single    1.519  0.020  1.519
 MKR  C16  H161  single    0.970  0.020  1.090
 MKR  C16  H162  single    0.970  0.020  1.090
 MKR  C17  C21   single    1.520  0.020  1.520
 MKR  C17  H171  single    0.970  0.020  1.090
 MKR  C17  H172  single    0.970  0.020  1.090
 MKR  C19  N1    single    1.450  0.020  1.450
 MKR  C19  H191  single    0.970  0.020  1.090
 MKR  C19  H192  single    0.970  0.020  1.090
 MKR  C21  N1    single    1.449  0.020  1.449
 MKR  C21  H211  single    0.970  0.020  1.090
 MKR  C21  H212  single    0.970  0.020  1.090
 MKR  N1   C22   single    1.351  0.020  1.351
 MKR  C22  O2    double    1.226  0.020  1.226
 MKR  C22  C24   single    1.512  0.020  1.512
 MKR  C24  H241  single    0.970  0.020  1.090
 MKR  C24  H242  single    0.970  0.020  1.090
 MKR  C24  H243  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
 MKR  F1    C1   C6    118.98  3.000
 MKR  F1    C1   C2    118.38  3.000
 MKR  C6    C1   C2    122.64  3.000
 MKR  H2    C2   C3    120.60  3.000
 MKR  H2    C2   C1    120.95  3.000
 MKR  C3    C2   C1    118.45  3.000
 MKR  N2    C3   C4    117.10  3.000
 MKR  C4    C3   C2    120.22  3.000
 MKR  N2    C3   C2    122.68  3.000
 MKR  O1    C4   C5    118.79  3.000
 MKR  C5    C4   C3    119.42  3.000
 MKR  O1    C4   C3    121.79  3.000
 MKR  H5    C5   C6    119.95  3.000
 MKR  H5    C5   C4    119.17  3.000
 MKR  C6    C5   C4    120.88  3.000
 MKR  H6    C6   C5    120.71  3.000
 MKR  H6    C6   C1    120.92  3.000
 MKR  C5    C6   C1    118.36  3.000
 MKR  C15   N2   N12   113.98  3.000
 MKR  C15   N2   C3    121.19  3.000
 MKR  N12   N2   C3    123.89  3.000
 MKR  C8    N12  N2    109.66  3.000
 MKR  C20   C8   C14   125.44  3.000
 MKR  C14   C8   N12   113.94  3.000
 MKR  C20   C8   N12   120.53  3.000
 MKR  C10   C14  C18   112.31  3.000
 MKR  C10   C14  C15   109.74  3.000
 MKR  C18   C14  C15   111.85  3.000
 MKR  C15   C14  C8     99.30  3.000
 MKR  C10   C14  C8    112.39  3.000
 MKR  C18   C14  C8    110.57  3.000
 MKR  H15   C15  C7    107.74  3.000
 MKR  H15   C15  C14   109.64  3.000
 MKR  C7    C15  C14   119.82  3.000
 MKR  H15   C15  N2    108.91  3.000
 MKR  C7    C15  N2    107.69  3.000
 MKR  C14   C15  N2    102.56  3.000
 MKR  C30   C18  C26   118.08  3.000
 MKR  C30   C18  C14   121.34  3.000
 MKR  C26   C18  C14   120.51  3.000
 MKR  O25   C20  C9    122.50  3.000
 MKR  C9    C20  C8    117.70  3.000
 MKR  O25   C20  C8    119.80  3.000
 MKR  H93   C9   H92   108.90  3.000
 MKR  H93   C9   H91   106.91  3.000
 MKR  H92   C9   H91   109.17  3.000
 MKR  H93   C9   C20   110.57  3.000
 MKR  H92   C9   C20   110.14  3.000
 MKR  H91   C9   C20   111.08  3.000
 MKR  H26   C26  C27   118.46  3.000
 MKR  H26   C26  C18   120.42  3.000
 MKR  C27   C26  C18   121.12  3.000
 MKR  H27   C27  C28   120.21  3.000
 MKR  H27   C27  C26   119.57  3.000
 MKR  C28   C27  C26   120.21  3.000
 MKR  H28   C28  C29   120.36  3.000
 MKR  H28   C28  C27   120.37  3.000
 MKR  C29   C28  C27   119.27  3.000
 MKR  H29   C29  C30   119.54  3.000
 MKR  H29   C29  C28   120.10  3.000
 MKR  C30   C29  C28   120.37  3.000
 MKR  H30   C30  C29   118.57  3.000
 MKR  H30   C30  C18   120.48  3.000
 MKR  C29   C30  C18   120.95  3.000
 MKR  C7    O1   C4    115.60  3.000
 MKR  H72   C7   H71   108.74  3.000
 MKR  H72   C7   O1    106.79  3.000
 MKR  H71   C7   O1    110.22  3.000
 MKR  H72   C7   C15   111.16  3.000
 MKR  H71   C7   C15   111.33  3.000
 MKR  O1    C7   C15   108.50  3.000
 MKR  H102  C10  H101  106.44  3.000
 MKR  H102  C10  C11   109.07  3.000
 MKR  H101  C10  C11   108.81  3.000
 MKR  H102  C10  C14   109.31  3.000
 MKR  H101  C10  C14   108.21  3.000
 MKR  C11   C10  C14   114.68  3.000
 MKR  H112  C11  H111  106.51  3.000
 MKR  H112  C11  C12   110.29  3.000
 MKR  H111  C11  C12   108.71  3.000
 MKR  H112  C11  C10   110.49  3.000
 MKR  H111  C11  C10   110.55  3.000
 MKR  C12   C11  C10   110.21  3.000
 MKR  H122  C12  H121  106.13  3.000
 MKR  H122  C12  N3    107.51  3.000
 MKR  H121  C12  N3    111.58  3.000
 MKR  H122  C12  C11   108.26  3.000
 MKR  H121  C12  C11   109.17  3.000
 MKR  N3    C12  C11   113.83  3.000
 MKR  C17   N3   C16   110.28  3.000
 MKR  C17   N3   C12   112.72  3.000
 MKR  C16   N3   C12   111.04  3.000
 MKR  H162  C16  H161  107.09  3.000
 MKR  H162  C16  C19   108.88  3.000
 MKR  H161  C16  C19   108.93  3.000
 MKR  H162  C16  N3    109.00  3.000
 MKR  H161  C16  N3    111.81  3.000
 MKR  C19   C16  N3    111.01  3.000
 MKR  H172  C17  H171  107.23  3.000
 MKR  H172  C17  C21   108.99  3.000
 MKR  H171  C17  C21   108.20  3.000
 MKR  H172  C17  N3    111.64  3.000
 MKR  H171  C17  N3    109.89  3.000
 MKR  C21   C17  N3    110.76  3.000
 MKR  H192  C19  H191  108.03  3.000
 MKR  H192  C19  N1    108.92  3.000
 MKR  H191  C19  N1    109.87  3.000
 MKR  H192  C19  C16   109.60  3.000
 MKR  H191  C19  C16   110.26  3.000
 MKR  N1    C19  C16   110.12  3.000
 MKR  H212  C21  H211  107.27  3.000
 MKR  H212  C21  N1    111.22  3.000
 MKR  H211  C21  N1    108.84  3.000
 MKR  H212  C21  C17   109.65  3.000
 MKR  H211  C21  C17   109.43  3.000
 MKR  N1    C21  C17   110.35  3.000
 MKR  C22   N1   C21   125.68  3.000
 MKR  C22   N1   C19   121.63  3.000
 MKR  C21   N1   C19   112.27  3.000
 MKR  O2    C22  C24   120.67  3.000
 MKR  C24   C22  N1    117.28  3.000
 MKR  O2    C22  N1    122.05  3.000
 MKR  H243  C24  H242  108.35  3.000
 MKR  H243  C24  H241  107.51  3.000
 MKR  H242  C24  H241  108.22  3.000
 MKR  H243  C24  C22   112.20  3.000
 MKR  H242  C24  C22   108.92  3.000
 MKR  H241  C24  C22   111.51  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
 MKR  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MKR  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 MKR  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 MKR  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MKR  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 MKR  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MKR  CONST_07  C28   C27  C26  C18     0.00   0.0  0
 MKR  CONST_08  C28   C29  C30  C18     0.00   0.0  0
 MKR  CONST_09  C29   C30  C18  C26     0.00   0.0  0
 MKR  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 MKR  CONST_11  C30   C18  C26  C27     0.00   0.0  0
 MKR  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 MKR  CONST_13  C27   C26  C18  C14   180.00   0.0  0
 MKR  CONST_14  C29   C30  C18  C14   180.00   0.0  0
 MKR  CONST_15  F1    C1   C2   C3    180.00   0.0  0
 MKR  CONST_16  F1    C1   C6   C5    180.00   0.0  0
 MKR  CONST_17  H5    C5   C6   C1    180.00   0.0  0
 MKR  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 MKR  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 MKR  CONST_20  H26   C26  C18  C14     0.00   0.0  0
 MKR  CONST_21  H30   C30  C18  C14     0.00   0.0  0
 MKR  CONST_22  H27   C27  C26  C18   180.00   0.0  0
 MKR  CONST_23  H29   C29  C30  C18   180.00   0.0  0
 MKR  CONST_24  H28   C28  C27  C26   180.00   0.0  0
 MKR  CONST_25  O2    C22  N1   C19     0.00   0.0  0
 MKR  CONST_26  C24   C22  N1   C19   180.00   0.0  0
 MKR  CONST_27  O2    C22  N1   C21   180.00   0.0  0
 MKR  CONST_28  C24   C22  N1   C21     0.00   0.0  0
 MKR  Var_01    N12   N2   C3   C2    -18.49  30.0  1
 MKR  Var_02    C15   C7   O1   C4     54.03  30.0  1
 MKR  Var_03    C14   C8   N12  N2      2.59  30.0  1
 MKR  Var_04    N1    C19  C16  N3     56.29  30.0  1
 MKR  Var_05    N1    C21  C17  N3    -56.33  30.0  1
 MKR  Var_06    C21   C17  N3   C16    57.76  30.0  1
 MKR  Var_07    C21   N1   C19  C16   -55.52  30.0  1
 MKR  Var_08    C19   C16  N3   C17   -57.90  30.0  1
 MKR  Var_09    C19   N1   C21  C17    55.65  30.0  1
 MKR  Var_10    O25   C20  C8   N12  -176.89  30.0  2
 MKR  Var_11    C16   N3   C12  C11  -166.60  30.0  3
 MKR  Var_12    C12   C11  C10  C14   171.68  30.0  3
 MKR  Var_13    N3    C12  C11  C10   173.70  30.0  3
 MKR  Var_14    H91   C9   C20  C8     56.77  30.0  3
 MKR  Var_15    H241  C24  C22  N1     64.14  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
 MKR  chir_01  C14  C18  C8   C15  negativ
 MKR  chir_02  C15  N2   C14  C7   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
 MKR  plan-1  C14  0.020
 MKR  plan-1  C18  0.020
 MKR  plan-1  C26  0.020
 MKR  plan-1  C27  0.020
 MKR  plan-1  C28  0.020
 MKR  plan-1  C29  0.020
 MKR  plan-1  C30  0.020
 MKR  plan-1  H26  0.020
 MKR  plan-1  H27  0.020
 MKR  plan-1  H28  0.020
 MKR  plan-1  H29  0.020
 MKR  plan-1  H30  0.020
 MKR  plan-2  C1   0.020
 MKR  plan-2  C2   0.020
 MKR  plan-2  C3   0.020
 MKR  plan-2  C4   0.020
 MKR  plan-2  C5   0.020
 MKR  plan-2  C6   0.020
 MKR  plan-2  N2   0.020
 MKR  plan-2  O1   0.020
 MKR  plan-2  F1   0.020
 MKR  plan-2  H2   0.020
 MKR  plan-2  H5   0.020
 MKR  plan-2  H6   0.020
 MKR  plan-3  C19  0.020
 MKR  plan-3  C21  0.020
 MKR  plan-3  N1   0.020
 MKR  plan-3  C22  0.020
 MKR  plan-3  C24  0.020
 MKR  plan-3  O2   0.020
 MKR  plan-4  C8   0.020
 MKR  plan-4  C20  0.020
 MKR  plan-4  C9   0.020
 MKR  plan-4  O25  0.020
 MKR  plan-5  C3   0.020
 MKR  plan-5  N2   0.020
 MKR  plan-5  N12  0.020
 MKR  plan-5  C15  0.020

