# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 02:24:19 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
#
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
 9P6  9P6  2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide  ligand  65  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9P6
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
 9P6  C3   C  CR15  0  -0.056  -0.8747  -2.1424  -0.5575
 9P6  C4   C  CR5   0  -0.203  -1.4011  -0.8551  -0.3553
 9P6  C5   C  CR5   0   0.478  -2.7588  -1.0611  -0.1600
 9P6  C6   C  CR5   0  -0.069  -0.6525   0.3803  -0.3554
 9P6  N1   N  NR5   0  -0.356  -2.9584  -2.3965  -0.2524
 9P6  N2   N  N     0  -0.249  -1.8205  -3.0487  -0.4932
 9P6  C8   C  CR5   0   0.389   1.1140   1.6978  -0.5002
 9P6  C9   C  CR15  0  -0.575   0.1807   2.6529  -0.2540
 9P6  C11  C  CT    0   0.058  -4.2242  -3.1651  -0.1381
 9P6  C12  C  CH3   0  -0.647  -5.1903  -2.7285  -1.2394
 9P6  C13  C  CH3   0  -0.646  -3.9193  -4.6510  -0.3094
 9P6  C14  C  CR6   0  -0.093  -3.7653  -0.0185   0.0934
 9P6  C15  C  CR16  0  -0.236  -4.3852   0.6387  -0.9625
 9P6  O25  O  O     0  -0.491   2.9394   1.0844   1.5207
 9P6  C23  C  C     0   0.570   3.4025   1.3209   0.4156
 9P6  N24  N  NH1   0  -0.651   4.6817   1.0784   0.0954
 9P6  C26  C  CH2   0  -0.220   5.6461   0.5828   1.0555
 9P6  C27  C  CH1   0  -0.312   6.9924   0.3079   0.4022
 9P6  C32  C  CH2   0  -0.443   8.0092  -0.1218   1.4579
 9P6  C31  C  CH2   0  -0.178   9.3406  -0.4730   0.8147
 9P6  O30  O  O2    0  -0.485   9.2037  -1.4705  -0.1740
 9P6  C29  C  CH2   0  -0.178   8.3236  -1.0781  -1.2046
 9P6  C28  C  CH2   0  -0.442   6.9289  -0.7649  -0.6847
 9P6  C22  C  CH2   0  -0.694   2.5709   1.9360  -0.6996
 9P6  N7   N  N     0  -0.407   0.6297   0.4231  -0.5593
 9P6  S10  S  S2    0   0.224  -1.3694   1.9387  -0.0827
 9P6  C33  C  CH3   0  -0.647  -4.8421  -2.9465   1.2430
 9P6  C19  C  CR16  0  -0.236  -4.0277   0.4192   1.3928
 9P6  C18  C  CR16  0  -0.333  -4.9007   1.4615   1.6279
 9P6  C17  C  CR6   0   0.388  -5.5307   2.1057   0.5594
 9P6  O20  O  O2    0  -0.466  -6.3647   3.1083   0.8774
 9P6  C21  C  CH3   0  -0.439  -7.0356   3.7883  -0.1668
 9P6  C16  C  CR16  0  -0.376  -5.2653   1.6883  -0.7434
 9P6  H1   H  HCR5  0   0.263   0.1503  -2.4232  -0.7446
 9P6  H2   H  HCR5  0   0.301   0.3233   3.7184  -0.1653
 9P6  H3   H  HCH3  0   0.240  -4.7228  -2.7980  -2.2225
 9P6  H4   H  HCH3  0   0.241  -6.0616  -3.3845  -1.2355
 9P6  H5   H  HCH3  0   0.247  -5.5481  -1.7102  -1.0968
 9P6  H6   H  HCH3  0   0.240  -3.2351  -5.0241   0.4513
 9P6  H7   H  HCH3  0   0.237  -4.8581  -5.1959  -0.2103
 9P6  H8   H  HCH3  0   0.240  -3.5018  -4.8762  -1.2894
 9P6  H9   H  HCR6  0   0.268  -4.1764   0.3339  -1.9803
 9P6  H10  H  HNH1  0   0.401   5.0156   1.3690  -0.8097
 9P6  H11  H  HCH2  0   0.239   5.7779   1.3069   1.8660
 9P6  H12  H  HCH2  0   0.231   5.2660  -0.3369   1.5092
 9P6  H13  H  HCH1  0   0.235   7.3495   1.2420  -0.0528
 9P6  H14  H  HCH2  0   0.240   8.1635   0.6724   2.1932
 9P6  H15  H  HCH2  0   0.224   7.6260  -0.9923   2.0009
 9P6  H16  H  HCH2  0   0.195   9.7890   0.4345   0.3832
 9P6  H17  H  HCH2  0   0.235  10.0380  -0.8582   1.5608
 9P6  H18  H  HCH2  0   0.195   8.7218  -0.1970  -1.7301
 9P6  H19  H  HCH2  0   0.236   8.2901  -1.8981  -1.9236
 9P6  H20  H  HCH2  0   0.225   6.4728  -1.6737  -0.2771
 9P6  H21  H  HCH2  0   0.236   6.3092  -0.4500  -1.5285
 9P6  H22  H  HCH2  0   0.281   2.8890   1.5392  -1.6673
 9P6  H23  H  HCH2  0   0.299   2.7740   3.0099  -0.7236
 9P6  H24  H  HCH3  0   0.248  -5.2051  -1.9297   1.3803
 9P6  H25  H  HCH3  0   0.241  -5.6927  -3.6180   1.3621
 9P6  H26  H  HCH3  0   0.240  -4.1244  -3.1700   2.0332
 9P6  H27  H  HCR6  0   0.266  -3.5387  -0.0608   2.2311
 9P6  H28  H  HCR6  0   0.268  -5.0979   1.7903   2.6404
 9P6  H29  H  HCH3  0   0.262  -7.6637   4.5378   0.3074
 9P6  H30  H  HCH3  0   0.232  -6.3371   4.2889  -0.8417
 9P6  H31  H  HCH3  0   0.231  -7.6690   3.1153  -0.7494
 9P6  H32  H  HCR6  0   0.284  -5.7261   2.1678  -1.5960

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
 9P6  C28  C29  single    1.521  0.020  1.521
 9P6  C28  C27  single    1.529  0.020  1.529
 9P6  O25  C23  double    1.221  0.020  1.221
 9P6  C29  O30  single    1.411  0.020  1.411
 9P6  C26  C27  single    1.521  0.020  1.521
 9P6  C26  N24  single    1.448  0.020  1.448
 9P6  C27  C32  single    1.527  0.020  1.527
 9P6  C23  N24  single    1.341  0.020  1.341
 9P6  C23  C22  single    1.521  0.020  1.521
 9P6  O30  C31  single    1.411  0.020  1.411
 9P6  C32  C31  single    1.520  0.020  1.520
 9P6  C22  C8   single    1.490  0.020  1.490
 9P6  C9   C8   aromatic  1.358  0.020  1.358
 9P6  C9   S10  aromatic  1.715  0.020  1.715
 9P6  C8   N7   aromatic  1.365  0.020  1.365
 9P6  C21  O20  single    1.415  0.020  1.415
 9P6  S10  C6   aromatic  1.737  0.020  1.737
 9P6  N7   C6   aromatic  1.299  0.020  1.299
 9P6  C6   C4   single    1.444  0.020  1.444
 9P6  O20  C17  single    1.342  0.020  1.342
 9P6  C18  C17  aromatic  1.398  0.020  1.398
 9P6  C18  C19  aromatic  1.380  0.020  1.380
 9P6  C17  C16  aromatic  1.394  0.020  1.394
 9P6  C19  C14  aromatic  1.396  0.020  1.396
 9P6  C4   C5   aromatic  1.387  0.020  1.387
 9P6  C4   C3   aromatic  1.405  0.020  1.405
 9P6  C16  C15  aromatic  1.387  0.020  1.387
 9P6  C14  C15  aromatic  1.390  0.020  1.390
 9P6  C14  C5   single    1.471  0.020  1.471
 9P6  C5   N1   aromatic  1.353  0.020  1.353
 9P6  C3   N2   aromatic  1.312  0.020  1.312
 9P6  N1   N2   aromatic  1.334  0.020  1.334
 9P6  N1   C11  single    1.485  0.020  1.485
 9P6  C13  C11  single    1.527  0.020  1.527
 9P6  C11  C12  single    1.529  0.020  1.529
 9P6  C11  C33  single    1.529  0.020  1.529
 9P6  C3   H1   single    0.930  0.020  1.080
 9P6  C9   H2   single    0.930  0.020  1.080
 9P6  C12  H3   single    0.970  0.020  1.090
 9P6  C12  H4   single    0.970  0.020  1.090
 9P6  C12  H5   single    0.970  0.020  1.090
 9P6  C13  H6   single    0.970  0.020  1.090
 9P6  C13  H7   single    0.970  0.020  1.090
 9P6  C13  H8   single    0.970  0.020  1.090
 9P6  C15  H9   single    0.930  0.020  1.080
 9P6  N24  H10  single    0.860  0.020  1.020
 9P6  C26  H11  single    0.970  0.020  1.090
 9P6  C26  H12  single    0.970  0.020  1.090
 9P6  C27  H13  single    0.970  0.020  1.090
 9P6  C32  H14  single    0.970  0.020  1.090
 9P6  C32  H15  single    0.970  0.020  1.090
 9P6  C31  H16  single    0.970  0.020  1.090
 9P6  C31  H17  single    0.970  0.020  1.090
 9P6  C29  H18  single    0.970  0.020  1.090
 9P6  C29  H19  single    0.970  0.020  1.090
 9P6  C28  H20  single    0.970  0.020  1.090
 9P6  C28  H21  single    0.970  0.020  1.090
 9P6  C22  H22  single    0.970  0.020  1.090
 9P6  C22  H23  single    0.970  0.020  1.090
 9P6  C33  H24  single    0.970  0.020  1.090
 9P6  C33  H25  single    0.970  0.020  1.090
 9P6  C33  H26  single    0.970  0.020  1.090
 9P6  C19  H27  single    0.930  0.020  1.080
 9P6  C18  H28  single    0.930  0.020  1.080
 9P6  C21  H29  single    0.970  0.020  1.090
 9P6  C21  H30  single    0.970  0.020  1.090
 9P6  C21  H31  single    0.970  0.020  1.090
 9P6  C16  H32  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
 9P6  H1   C3   N2   120.91  3.000
 9P6  H1   C3   C4   128.25  3.000
 9P6  N2   C3   C4   110.84  3.000
 9P6  C6   C4   C5   129.37  3.000
 9P6  C5   C4   C3   104.53  3.000
 9P6  C6   C4   C3   126.10  3.000
 9P6  C14  C5   N1   127.59  3.000
 9P6  N1   C5   C4   106.34  3.000
 9P6  C14  C5   C4   126.07  3.000
 9P6  S10  C6   N7   113.73  3.000
 9P6  N7   C6   C4   122.67  3.000
 9P6  S10  C6   C4   123.60  3.000
 9P6  C11  N1   N2   119.21  3.000
 9P6  C11  N1   C5   129.13  3.000
 9P6  N2   N1   C5   111.66  3.000
 9P6  N1   N2   C3   106.63  3.000
 9P6  N7   C8   C22  119.38  3.000
 9P6  N7   C8   C9   114.89  3.000
 9P6  C22  C8   C9   125.73  3.000
 9P6  H2   C9   S10  121.50  3.000
 9P6  H2   C9   C8   128.24  3.000
 9P6  S10  C9   C8   110.27  3.000
 9P6  C33  C11  C13  108.74  3.000
 9P6  C33  C11  C12  110.77  3.000
 9P6  C13  C11  C12  108.87  3.000
 9P6  C33  C11  N1   109.88  3.000
 9P6  C12  C11  N1   109.60  3.000
 9P6  C13  C11  N1   108.96  3.000
 9P6  H5   C12  H4   107.44  3.000
 9P6  H5   C12  H3   108.58  3.000
 9P6  H4   C12  H3   107.90  3.000
 9P6  H5   C12  C11  112.35  3.000
 9P6  H4   C12  C11  109.30  3.000
 9P6  H3   C12  C11  111.11  3.000
 9P6  H8   C13  H7   107.98  3.000
 9P6  H8   C13  H6   108.48  3.000
 9P6  H7   C13  H6   107.84  3.000
 9P6  H8   C13  C11  112.27  3.000
 9P6  H7   C13  C11  107.72  3.000
 9P6  H6   C13  C11  112.37  3.000
 9P6  C19  C14  C15  118.37  3.000
 9P6  C15  C14  C5   120.63  3.000
 9P6  C19  C14  C5   120.73  3.000
 9P6  H9   C15  C16  118.93  3.000
 9P6  H9   C15  C14  119.68  3.000
 9P6  C16  C15  C14  121.39  3.000
 9P6  C22  C23  N24  114.81  3.000
 9P6  C22  C23  O25  122.31  3.000
 9P6  N24  C23  O25  122.87  3.000
 9P6  H10  N24  C26  118.26  3.000
 9P6  H10  N24  C23  118.59  3.000
 9P6  C26  N24  C23  122.61  3.000
 9P6  H12  C26  H11  106.91  3.000
 9P6  H12  C26  C27  109.50  3.000
 9P6  H11  C26  C27  109.32  3.000
 9P6  H12  C26  N24  109.35  3.000
 9P6  H11  C26  N24  110.16  3.000
 9P6  C27  C26  N24  111.50  3.000
 9P6  H13  C27  C28  108.40  3.000
 9P6  H13  C27  C32  108.00  3.000
 9P6  C28  C27  C32  108.76  3.000
 9P6  H13  C27  C26  108.17  3.000
 9P6  C32  C27  C26  110.07  3.000
 9P6  C28  C27  C26  113.29  3.000
 9P6  H15  C32  H14  107.06  3.000
 9P6  H15  C32  C31  109.43  3.000
 9P6  H14  C32  C31  109.20  3.000
 9P6  H15  C32  C27  109.47  3.000
 9P6  H14  C32  C27  110.76  3.000
 9P6  C31  C32  C27  110.83  3.000
 9P6  H17  C31  H16  107.38  3.000
 9P6  H17  C31  O30  106.94  3.000
 9P6  H16  C31  O30  110.35  3.000
 9P6  H17  C31  C32  110.61  3.000
 9P6  H16  C31  C32  109.42  3.000
 9P6  O30  C31  C32  112.02  3.000
 9P6  C29  O30  C31  112.07  3.000
 9P6  H19  C29  H18  107.35  3.000
 9P6  H19  C29  C28  110.60  3.000
 9P6  H18  C29  C28  109.28  3.000
 9P6  H19  C29  O30  106.94  3.000
 9P6  H18  C29  O30  110.23  3.000
 9P6  C28  C29  O30  112.31  3.000
 9P6  H21  C28  H20  106.86  3.000
 9P6  H21  C28  C29  108.37  3.000
 9P6  H20  C28  C29  109.76  3.000
 9P6  H21  C28  C27  111.73  3.000
 9P6  H20  C28  C27  109.57  3.000
 9P6  C29  C28  C27  110.46  3.000
 9P6  H23  C22  H22  106.45  3.000
 9P6  H23  C22  C23  108.16  3.000
 9P6  H22  C22  C23  110.07  3.000
 9P6  H23  C22  C8   109.98  3.000
 9P6  H22  C22  C8   110.19  3.000
 9P6  C23  C22  C8   111.83  3.000
 9P6  C8   N7   C6   111.98  3.000
 9P6  C9   S10  C6    89.14  3.000
 9P6  H26  C33  H25  107.94  3.000
 9P6  H26  C33  H24  108.64  3.000
 9P6  H25  C33  H24  107.54  3.000
 9P6  H26  C33  C11  111.06  3.000
 9P6  H25  C33  C11  109.03  3.000
 9P6  H24  C33  C11  112.48  3.000
 9P6  H27  C19  C18  119.26  3.000
 9P6  H27  C19  C14  119.79  3.000
 9P6  C18  C19  C14  120.95  3.000
 9P6  H28  C18  C17  119.53  3.000
 9P6  H28  C18  C19  120.27  3.000
 9P6  C17  C18  C19  120.21  3.000
 9P6  C16  C17  O20  124.30  3.000
 9P6  C16  C17  C18  119.39  3.000
 9P6  O20  C17  C18  116.31  3.000
 9P6  C21  O20  C17  118.59  3.000
 9P6  H31  C21  H30  108.88  3.000
 9P6  H31  C21  H29  108.81  3.000
 9P6  H30  C21  H29  108.84  3.000
 9P6  H31  C21  O20  111.86  3.000
 9P6  H30  C21  O20  111.89  3.000
 9P6  H29  C21  O20  106.46  3.000
 9P6  H32  C16  C17  121.55  3.000
 9P6  H32  C16  C15  118.78  3.000
 9P6  C17  C16  C15  119.67  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
 9P6  CONST_01  S10  C6   C4   C3    180.00   0.0  0
 9P6  CONST_02  N7   C6   C4   C3      0.00   0.0  0
 9P6  CONST_03  C14  C5   C4   C3    180.00   0.0  0
 9P6  CONST_04  N1   C5   C4   C3      0.00   0.0  0
 9P6  CONST_05  C5   N1   N2   C3      0.00   0.0  0
 9P6  CONST_06  C9   S10  C6   C4    180.00   0.0  0
 9P6  CONST_07  C8   N7   C6   C4    180.00   0.0  0
 9P6  CONST_10  N2   N1   C5   C4      0.00   0.0  0
 9P6  CONST_11  N1   N2   C3   C4      0.00   0.0  0
 9P6  CONST_12  S10  C6   C4   C5      0.00   0.0  0
 9P6  CONST_13  N7   C6   C4   C5    180.00   0.0  0
 9P6  CONST_14  N2   C3   C4   C5      0.00   0.0  0
 9P6  CONST_15  C18  C19  C14  C5    180.00   0.0  0
 9P6  CONST_16  C16  C15  C14  C5    180.00   0.0  0
 9P6  CONST_17  C8   C9   S10  C6      0.00   0.0  0
 9P6  CONST_18  C9   C8   N7   C6      0.00   0.0  0
 9P6  CONST_19  C14  C5   C4   C6      0.00   0.0  0
 9P6  CONST_20  N1   C5   C4   C6    180.00   0.0  0
 9P6  CONST_21  N2   C3   C4   C6    180.00   0.0  0
 9P6  CONST_24  C14  C5   N1   N2    180.00   0.0  0
 9P6  CONST_25  S10  C6   N7   C8      0.00   0.0  0
 9P6  CONST_26  N7   C6   S10  C9      0.00   0.0  0
 9P6  CONST_27  C17  C18  C19  C14     0.00   0.0  0
 9P6  CONST_28  C17  C16  C15  C14     0.00   0.0  0
 9P6  CONST_29  C18  C17  C16  C15     0.00   0.0  0
 9P6  CONST_30  C18  C19  C14  C15     0.00   0.0  0
 9P6  CONST_31  S10  C9   C8   N7      0.00   0.0  0
 9P6  CONST_32  C16  C17  C18  C19     0.00   0.0  0
 9P6  CONST_33  C16  C15  C14  C19     0.00   0.0  0
 9P6  CONST_34  C11  N1   N2   C3    180.00   0.0  0
 9P6  CONST_35  C11  N1   C5   C4    180.00   0.0  0
 9P6  CONST_36  C22  C8   N7   C6    180.00   0.0  0
 9P6  CONST_37  C14  C5   N1   C11     0.00   0.0  0
 9P6  CONST_38  O20  C17  C16  C15   180.00   0.0  0
 9P6  CONST_39  S10  C9   C8   C22   180.00   0.0  0
 9P6  CONST_40  O20  C17  C18  C19   180.00   0.0  0
 9P6  CONST_41  H1   C3   C4   C5    180.00   0.0  0
 9P6  CONST_42  H27  C19  C14  C5      0.00   0.0  0
 9P6  CONST_43  H9   C15  C14  C5      0.00   0.0  0
 9P6  CONST_44  H2   C9   S10  C6    180.00   0.0  0
 9P6  CONST_45  H28  C18  C19  C14   180.00   0.0  0
 9P6  CONST_46  H32  C16  C15  C14   180.00   0.0  0
 9P6  CONST_47  C26  N24  C23  O25     0.00   0.0  0
 9P6  CONST_48  C22  C23  N24  C26   180.00   0.0  0
 9P6  CONST_49  H10  N24  C23  O25   180.00   0.0  0
 9P6  Var_01    O30  C29  C28  C27    56.15  30.0  1
 9P6  Var_02    O30  C31  C32  C27   -56.10  30.0  1
 9P6  Var_03    C28  C29  O30  C31   -59.22  30.0  1
 9P6  Var_04    C13  C11  N1   C5   -179.68  30.0  2
 9P6  Var_05    C23  C22  C8   C9    114.30  30.0  1
 9P6  Var_06    C16  C17  O20  C21     0.60  30.0  2
 9P6  Var_07    O25  C23  C22  C8    -23.10  30.0  2
 9P6  Var_08    C27  C26  N24  C23   176.12  30.0  2
 9P6  Var_09    H6   C13  C11  N1     60.70  30.0  3
 9P6  Var_10    H3   C12  C11  N1     53.52  30.0  3
 9P6  Var_11    H24  C33  C11  N1     68.43  30.0  3
 9P6  Var_12    H29  C21  O20  C17   178.99  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
 9P6  chir_01  C27  C28  C26  C32  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
 9P6  plan-1  C3   0.020
 9P6  plan-1  C4   0.020
 9P6  plan-1  C5   0.020
 9P6  plan-1  C6   0.020
 9P6  plan-1  N1   0.020
 9P6  plan-1  N2   0.020
 9P6  plan-1  C11  0.020
 9P6  plan-1  C14  0.020
 9P6  plan-1  H1   0.020
 9P6  plan-2  C4   0.020
 9P6  plan-2  C6   0.020
 9P6  plan-2  C8   0.020
 9P6  plan-2  C9   0.020
 9P6  plan-2  C22  0.020
 9P6  plan-2  N7   0.020
 9P6  plan-2  S10  0.020
 9P6  plan-2  H2   0.020
 9P6  plan-3  C5   0.020
 9P6  plan-3  C14  0.020
 9P6  plan-3  C15  0.020
 9P6  plan-3  C19  0.020
 9P6  plan-3  C18  0.020
 9P6  plan-3  C17  0.020
 9P6  plan-3  O20  0.020
 9P6  plan-3  C16  0.020
 9P6  plan-3  H9   0.020
 9P6  plan-3  H27  0.020
 9P6  plan-3  H28  0.020
 9P6  plan-3  H32  0.020
 9P6  plan-4  O25  0.020
 9P6  plan-4  C23  0.020
 9P6  plan-4  N24  0.020
 9P6  plan-4  C26  0.020
 9P6  plan-4  C22  0.020
 9P6  plan-4  H10  0.020

