# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:38:48 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
#
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
 7TJ  7TJ  N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide  ligand  62  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7TJ
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
 7TJ  C5    C   CH3   0  -0.751  -1.8781   3.7713   0.9750
 7TJ  C2    C   CR6   0   0.003  -3.3190   3.5814   0.6178
 7TJ  C1    C   CR16  0  -0.041  -4.1820   4.6700   0.6001
 7TJ  N2    N   N     0  -0.370  -5.4625   4.5927   0.2604
 7TJ  C4    C   CR6   0   0.284  -5.8719   3.3959  -0.0875
 7TJ  CL    CL  CL    0  -0.101  -7.5317   3.2674  -0.5634
 7TJ  N1    N   N     0  -0.389  -5.1778   2.2880  -0.1198
 7TJ  C3    C   CR6   0   0.250  -3.8965   2.3605   0.2479
 7TJ  C6    C   CR6   0   0.033  -3.1404   1.0947   0.1883
 7TJ  C11   C   CR16  0  -0.287  -2.2918   0.7059   1.2230
 7TJ  C10   C   CR16  0  -0.221  -1.5762  -0.4757   1.1390
 7TJ  C7    C   CR16  0  -0.286  -3.2841   0.2633  -0.9202
 7TJ  C8    C   CR16  0  -0.258  -2.5577  -0.9128  -1.0108
 7TJ  C9    C   CR6   0   0.303  -1.6958  -1.2788   0.0135
 7TJ  N3    N   NT    0  -0.537  -0.8846  -2.4359  -0.1393
 7TJ  C12   C   C     0   0.522  -1.1689  -3.5361   0.5999
 7TJ  O1    O   O     0  -0.469  -2.0770  -3.5418   1.4162
 7TJ  C14   C   CR6   0  -0.226  -0.3187  -4.7474   0.4033
 7TJ  C22   C   CR16  0  -0.246   0.4220  -5.2363   1.4749
 7TJ  C23   C   CR16  0  -0.362   1.1829  -6.3853   1.3716
 7TJ  C24   C   CR6   0   0.381   1.1814  -7.0917   0.1693
 7TJ  O2    O   OH1   0  -0.627   1.9279  -8.2057   0.0982
 7TJ  C25   C   CR16  0  -0.511   0.4205  -6.6417  -0.9051
 7TJ  C26   C   CR6   0   0.394  -0.3294  -5.4764  -0.7871
 7TJ  O3    O   OH1   0  -0.621  -1.0886  -5.0097  -1.7928
 7TJ  C13   C   CH2   0  -0.414   0.2922  -2.2594  -0.9887
 7TJ  C15   C   CR6   0   0.118   1.1951  -1.1894  -0.4338
 7TJ  C20   C   CR16  0  -0.277   2.0735  -1.4826   0.6023
 7TJ  C19   C   CR16  0  -0.296   2.8594  -0.4856   1.1628
 7TJ  C16   C   CR16  0  -0.257   1.1180   0.1206  -0.8962
 7TJ  C17   C   CR16  0  -0.279   1.8942   1.1192  -0.3307
 7TJ  C18   C   CR6   0   0.118   2.7740   0.8255   0.7076
 7TJ  C21   C   CH2   0  -0.396   3.6106   1.9062   1.3436
 7TJ  N4    N   NH1   0  -0.618   4.5044   2.5565   0.4044
 7TJ  C27   C   C     0   0.362   4.2567   3.7483  -0.1294
 7TJ  O4    O   O     0  -0.467   3.2842   4.4491   0.0719
 7TJ  C28   C   CT    0   0.972   5.3219   4.2774  -1.1038
 7TJ  F1    F   F     0  -0.301   5.7189   5.4889  -0.7229
 7TJ  F2    F   F     0  -0.299   6.4042   3.5013  -1.1912
 7TJ  F3    F   F     0  -0.303   4.7982   4.3824  -2.3251
 7TJ  H51C  H   HCH3  0   0.265  -1.6937   3.5613   2.0289
 7TJ  H52C  H   HCH3  0   0.257  -1.2277   3.1203   0.3922
 7TJ  H53C  H   HCH3  0   0.267  -1.5748   4.8017   0.7937
 7TJ  H1    H   HCR6  0   0.287  -3.8158   5.6560   0.8647
 7TJ  H11   H   HCR6  0   0.265  -2.1941   1.3185   2.1091
 7TJ  H7    H   HCR6  0   0.263  -3.9515   0.5440  -1.7245
 7TJ  H10   H   HCR6  0   0.262  -0.9062  -0.7593   1.9396
 7TJ  H8    H   HCR6  0   0.268  -2.6516  -1.5450  -1.8846
 7TJ  H131  H   HCH2  0   0.288   0.8301  -3.2021  -1.0472
 7TJ  H132  H   HCH2  0   0.274  -0.0308  -2.0039  -1.9995
 7TJ  H22   H   HCR6  0   0.267   0.4169  -4.6932   2.4118
 7TJ  H23   H   HCR6  0   0.266   1.7689  -6.7379   2.2098
 7TJ  H2    H   HOH1  0   0.478   1.8697  -8.6016  -0.7787
 7TJ  H25   H   HCR6  0   0.288   0.4074  -7.1998  -1.8364
 7TJ  H3    H   HOH1  0   0.481  -1.0078  -5.5708  -2.5729
 7TJ  H20   H   HCR6  0   0.249   2.1505  -2.4977   0.9757
 7TJ  H16   H   HCR6  0   0.252   0.4297   0.3648  -1.6966
 7TJ  H19   H   HCR6  0   0.256   3.5450  -0.7304   1.9656
 7TJ  H17   H   HCR6  0   0.250   1.7992   2.1354  -0.6939
 7TJ  H211  H   HCH2  0   0.279   2.9743   2.6673   1.7942
 7TJ  H212  H   HCH2  0   0.286   4.2176   1.4833   2.1437
 7TJ  H4    H   HNH1  0   0.423   5.3309   2.0469   0.1331

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
 7TJ  C5   C2    single    1.497  0.020  1.497
 7TJ  C2   C1    aromatic  1.389  0.020  1.389
 7TJ  C2   C3    aromatic  1.400  0.020  1.400
 7TJ  C1   N2    aromatic  1.327  0.020  1.327
 7TJ  N2   C4    aromatic  1.312  0.020  1.312
 7TJ  C4   CL    single    1.731  0.020  1.731
 7TJ  C4   N1    aromatic  1.308  0.020  1.308
 7TJ  N1   C3    aromatic  1.335  0.020  1.335
 7TJ  C3   C6    single    1.476  0.020  1.476
 7TJ  C6   C11   aromatic  1.394  0.020  1.394
 7TJ  C6   C7    aromatic  1.393  0.020  1.393
 7TJ  C11  C10   aromatic  1.384  0.020  1.384
 7TJ  C10  C9    aromatic  1.388  0.020  1.388
 7TJ  C7   C8    aromatic  1.385  0.020  1.385
 7TJ  C8   C9    aromatic  1.388  0.020  1.388
 7TJ  C9   N3    single    1.421  0.020  1.421
 7TJ  N3   C12   single    1.356  0.020  1.356
 7TJ  N3   C13   single    1.462  0.020  1.462
 7TJ  C12  O1    double    1.221  0.020  1.221
 7TJ  C12  C14   single    1.493  0.020  1.493
 7TJ  C14  C22   aromatic  1.391  0.020  1.391
 7TJ  C14  C26   aromatic  1.396  0.020  1.396
 7TJ  C22  C23   aromatic  1.382  0.020  1.382
 7TJ  C23  C24   aromatic  1.395  0.020  1.395
 7TJ  C24  O2    single    1.343  0.020  1.343
 7TJ  C24  C25   aromatic  1.391  0.020  1.391
 7TJ  C25  C26   aromatic  1.391  0.020  1.391
 7TJ  C26  O3    single    1.344  0.020  1.344
 7TJ  C13  C15   single    1.506  0.020  1.506
 7TJ  C15  C20   aromatic  1.390  0.020  1.390
 7TJ  C15  C16   aromatic  1.391  0.020  1.391
 7TJ  C20  C19   aromatic  1.388  0.020  1.388
 7TJ  C19  C18   aromatic  1.391  0.020  1.391
 7TJ  C16  C17   aromatic  1.386  0.020  1.386
 7TJ  C17  C18   aromatic  1.392  0.020  1.392
 7TJ  C18  C21   single    1.507  0.020  1.507
 7TJ  C21  N4    single    1.450  0.020  1.450
 7TJ  N4   C27   single    1.329  0.020  1.329
 7TJ  C27  O4    double    1.215  0.020  1.215
 7TJ  C27  C28   single    1.538  0.020  1.538
 7TJ  C28  F1    single    1.331  0.020  1.331
 7TJ  C28  F2    single    1.335  0.020  1.335
 7TJ  C28  F3    single    1.333  0.020  1.333
 7TJ  C5   H51C  single    0.970  0.020  1.090
 7TJ  C5   H52C  single    0.970  0.020  1.090
 7TJ  C5   H53C  single    0.970  0.020  1.090
 7TJ  C1   H1    single    0.930  0.020  1.080
 7TJ  C11  H11   single    0.930  0.020  1.080
 7TJ  C7   H7    single    0.930  0.020  1.080
 7TJ  C10  H10   single    0.930  0.020  1.080
 7TJ  C8   H8    single    0.930  0.020  1.080
 7TJ  C13  H131  single    0.970  0.020  1.090
 7TJ  C13  H132  single    0.970  0.020  1.090
 7TJ  C22  H22   single    0.930  0.020  1.080
 7TJ  C23  H23   single    0.930  0.020  1.080
 7TJ  O2   H2    single    0.850  0.020  0.980
 7TJ  C25  H25   single    0.930  0.020  1.080
 7TJ  O3   H3    single    0.850  0.020  0.980
 7TJ  C20  H20   single    0.930  0.020  1.080
 7TJ  C16  H16   single    0.930  0.020  1.080
 7TJ  C19  H19   single    0.930  0.020  1.080
 7TJ  C17  H17   single    0.930  0.020  1.080
 7TJ  C21  H211  single    0.970  0.020  1.090
 7TJ  C21  H212  single    0.970  0.020  1.090
 7TJ  N4   H4    single    0.860  0.020  1.020

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
 7TJ  H53C  C5   H52C  108.07  3.000
 7TJ  H53C  C5   H51C  107.22  3.000
 7TJ  H52C  C5   H51C  107.52  3.000
 7TJ  H53C  C5   C2    110.39  3.000
 7TJ  H52C  C5   C2    111.80  3.000
 7TJ  H51C  C5   C2    111.65  3.000
 7TJ  C3    C2   C1    115.06  3.000
 7TJ  C3    C2   C5    124.80  3.000
 7TJ  C1    C2   C5    120.11  3.000
 7TJ  H1    C1   N2    116.18  3.000
 7TJ  H1    C1   C2    119.96  3.000
 7TJ  N2    C1   C2    123.85  3.000
 7TJ  C4    N2   C1    114.97  3.000
 7TJ  N1    C4   CL    116.05  3.000
 7TJ  N1    C4   N2    127.86  3.000
 7TJ  CL    C4   N2    116.09  3.000
 7TJ  C3    N1   C4    117.17  3.000
 7TJ  C6    C3   N1    115.73  3.000
 7TJ  C6    C3   C2    123.18  3.000
 7TJ  N1    C3   C2    121.06  3.000
 7TJ  C7    C6   C11   119.15  3.000
 7TJ  C7    C6   C3    119.42  3.000
 7TJ  C11   C6   C3    121.43  3.000
 7TJ  H11   C11  C10   119.12  3.000
 7TJ  H11   C11  C6    120.34  3.000
 7TJ  C10   C11  C6    120.53  3.000
 7TJ  H10   C10  C9    120.12  3.000
 7TJ  H10   C10  C11   119.95  3.000
 7TJ  C9    C10  C11   119.92  3.000
 7TJ  H7    C7   C8    119.67  3.000
 7TJ  H7    C7   C6    120.02  3.000
 7TJ  C8    C7   C6    120.31  3.000
 7TJ  H8    C8   C9    119.70  3.000
 7TJ  H8    C8   C7    120.21  3.000
 7TJ  C9    C8   C7    120.09  3.000
 7TJ  N3    C9   C8    119.33  3.000
 7TJ  N3    C9   C10   120.60  3.000
 7TJ  C8    C9   C10   119.96  3.000
 7TJ  C13   N3   C12   125.70  3.000
 7TJ  C13   N3   C9    115.06  3.000
 7TJ  C12   N3   C9    118.84  3.000
 7TJ  C14   C12  O1    120.51  3.000
 7TJ  C14   C12  N3    117.86  3.000
 7TJ  O1    C12  N3    121.62  3.000
 7TJ  C26   C14  C22   118.51  3.000
 7TJ  C26   C14  C12   122.12  3.000
 7TJ  C22   C14  C12   119.13  3.000
 7TJ  H22   C22  C23   118.96  3.000
 7TJ  H22   C22  C14   119.18  3.000
 7TJ  C23   C22  C14   121.85  3.000
 7TJ  H23   C23  C24   120.23  3.000
 7TJ  H23   C23  C22   120.75  3.000
 7TJ  C24   C23  C22   119.02  3.000
 7TJ  C25   C24  O2    122.10  3.000
 7TJ  C25   C24  C23   120.17  3.000
 7TJ  O2    C24  C23   117.73  3.000
 7TJ  H2    O2   C24   110.81  3.000
 7TJ  H25   C25  C26   119.80  3.000
 7TJ  H25   C25  C24   120.18  3.000
 7TJ  C26   C25  C24   120.02  3.000
 7TJ  O3    C26  C25   122.15  3.000
 7TJ  O3    C26  C14   117.46  3.000
 7TJ  C25   C26  C14   120.39  3.000
 7TJ  H3    O3   C26   110.86  3.000
 7TJ  H132  C13  H131  107.43  3.000
 7TJ  H132  C13  C15   110.63  3.000
 7TJ  H131  C13  C15   109.84  3.000
 7TJ  H132  C13  N3    109.15  3.000
 7TJ  H131  C13  N3    108.96  3.000
 7TJ  C15   C13  N3    110.75  3.000
 7TJ  C16   C15  C20   118.78  3.000
 7TJ  C16   C15  C13   120.88  3.000
 7TJ  C20   C15  C13   120.25  3.000
 7TJ  H20   C20  C19   119.56  3.000
 7TJ  H20   C20  C15   119.94  3.000
 7TJ  C19   C20  C15   120.50  3.000
 7TJ  H19   C19  C18   119.63  3.000
 7TJ  H19   C19  C20   119.68  3.000
 7TJ  C18   C19  C20   120.69  3.000
 7TJ  H16   C16  C17   119.67  3.000
 7TJ  H16   C16  C15   119.54  3.000
 7TJ  C17   C16  C15   120.79  3.000
 7TJ  H17   C17  C18   120.22  3.000
 7TJ  H17   C17  C16   119.35  3.000
 7TJ  C18   C17  C16   120.42  3.000
 7TJ  C21   C18  C17   120.94  3.000
 7TJ  C21   C18  C19   120.25  3.000
 7TJ  C17   C18  C19   118.81  3.000
 7TJ  H212  C21  H211  107.03  3.000
 7TJ  H212  C21  N4    107.82  3.000
 7TJ  H211  C21  N4    108.33  3.000
 7TJ  H212  C21  C18   109.92  3.000
 7TJ  H211  C21  C18   110.56  3.000
 7TJ  N4    C21  C18   112.97  3.000
 7TJ  H4    N4   C27   119.86  3.000
 7TJ  H4    N4   C21   116.93  3.000
 7TJ  C27   N4   C21   123.17  3.000
 7TJ  C28   C27  O4    117.44  3.000
 7TJ  C28   C27  N4    115.72  3.000
 7TJ  O4    C27  N4    126.84  3.000
 7TJ  F3    C28  F2    107.72  3.000
 7TJ  F3    C28  F1    107.93  3.000
 7TJ  F2    C28  F1    107.83  3.000
 7TJ  F3    C28  C27   109.61  3.000
 7TJ  F2    C28  C27   113.78  3.000
 7TJ  F1    C28  C27   109.79  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
 7TJ  CONST_01  C4    N2   C1   C2      0.00   0.0  0
 7TJ  CONST_02  C4    N1   C3   C2      0.00   0.0  0
 7TJ  CONST_05  N1    C3   C2   C1      0.00   0.0  0
 7TJ  CONST_06  C6    C3   C2   C1    180.00   0.0  0
 7TJ  CONST_07  N1    C4   N2   C1      0.00   0.0  0
 7TJ  CONST_08  C3    C2   C1   N2      0.00   0.0  0
 7TJ  CONST_09  C3    N1   C4   N2      0.00   0.0  0
 7TJ  CONST_10  C6    C3   N1   C4    180.00   0.0  0
 7TJ  CONST_13  C10   C11  C6   C3    180.00   0.0  0
 7TJ  CONST_14  C8    C7   C6   C3    180.00   0.0  0
 7TJ  CONST_15  C9    C10  C11  C6      0.00   0.0  0
 7TJ  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 7TJ  CONST_17  C8    C7   C6   C11     0.00   0.0  0
 7TJ  CONST_18  C8    C9   C10  C11     0.00   0.0  0
 7TJ  CONST_19  C7    C6   C11  C10     0.00   0.0  0
 7TJ  CONST_20  C7    C8   C9   C10     0.00   0.0  0
 7TJ  CONST_21  C24   C23  C22  C14     0.00   0.0  0
 7TJ  CONST_22  C24   C25  C26  C14     0.00   0.0  0
 7TJ  CONST_23  C25   C26  C14  C22     0.00   0.0  0
 7TJ  CONST_24  C25   C24  C23  C22     0.00   0.0  0
 7TJ  CONST_25  C26   C14  C22  C23     0.00   0.0  0
 7TJ  CONST_26  C26   C25  C24  C23     0.00   0.0  0
 7TJ  CONST_27  C18   C19  C20  C15     0.00   0.0  0
 7TJ  CONST_28  C18   C17  C16  C15     0.00   0.0  0
 7TJ  CONST_29  C17   C16  C15  C20     0.00   0.0  0
 7TJ  CONST_30  C17   C18  C19  C20     0.00   0.0  0
 7TJ  CONST_31  C16   C15  C20  C19     0.00   0.0  0
 7TJ  CONST_32  C16   C17  C18  C19     0.00   0.0  0
 7TJ  CONST_33  N2    C1   C2   C5    180.00   0.0  0
 7TJ  CONST_34  N1    C3   C2   C5    180.00   0.0  0
 7TJ  CONST_35  C6    C3   C2   C5      0.00   0.0  0
 7TJ  CONST_36  CL    C4   N2   C1    180.00   0.0  0
 7TJ  CONST_37  C3    N1   C4   CL    180.00   0.0  0
 7TJ  CONST_38  N3    C9   C10  C11   180.00   0.0  0
 7TJ  CONST_39  N3    C9   C8   C7    180.00   0.0  0
 7TJ  CONST_40  C23   C22  C14  C12   180.00   0.0  0
 7TJ  CONST_41  C25   C26  C14  C12   180.00   0.0  0
 7TJ  CONST_42  O3    C26  C14  C22   180.00   0.0  0
 7TJ  CONST_43  O2    C24  C23  C22   180.00   0.0  0
 7TJ  CONST_44  O3    C26  C25  C24   180.00   0.0  0
 7TJ  CONST_45  C26   C25  C24  O2    180.00   0.0  0
 7TJ  CONST_46  C19   C20  C15  C13   180.00   0.0  0
 7TJ  CONST_47  C17   C16  C15  C13   180.00   0.0  0
 7TJ  CONST_48  C21   C18  C19  C20   180.00   0.0  0
 7TJ  CONST_49  C21   C18  C17  C16   180.00   0.0  0
 7TJ  CONST_50  H1    C1   N2   C4    180.00   0.0  0
 7TJ  CONST_51  H11   C11  C6   C3      0.00   0.0  0
 7TJ  CONST_52  H7    C7   C6   C3      0.00   0.0  0
 7TJ  CONST_53  H10   C10  C11  C6    180.00   0.0  0
 7TJ  CONST_54  H8    C8   C7   C6    180.00   0.0  0
 7TJ  CONST_55  H23   C23  C22  C14   180.00   0.0  0
 7TJ  CONST_56  H25   C25  C26  C14   180.00   0.0  0
 7TJ  CONST_57  H22   C22  C23  C24   180.00   0.0  0
 7TJ  CONST_58  H19   C19  C20  C15   180.00   0.0  0
 7TJ  CONST_59  H17   C17  C16  C15   180.00   0.0  0
 7TJ  CONST_60  H16   C16  C15  C20   180.00   0.0  0
 7TJ  CONST_61  H20   C20  C15  C16   180.00   0.0  0
 7TJ  CONST_62  C14   C12  N3   C9    180.00   0.0  0
 7TJ  CONST_67  O1    C12  N3   C9      0.00   0.0  0
 7TJ  CONST_68  C13   N3   C12  C14     0.00   0.0  0
 7TJ  CONST_69  C13   N3   C12  O1    180.00   0.0  0
 7TJ  CONST_70  O4    C27  N4   C21     0.00   0.0  0
 7TJ  CONST_71  C28   C27  N4   C21   180.00   0.0  0
 7TJ  CONST_72  H4    N4   C27  O4    180.00   0.0  0
 7TJ  Var_01    C15   C13  N3   C9     59.82  30.0  3
 7TJ  Var_02    C22   C14  C12  N3    118.29  30.0  2
 7TJ  Var_03    C20   C15  C13  N3     80.86  30.0  2
 7TJ  Var_04    N4    C21  C18  C19   120.21  30.0  2
 7TJ  Var_05    H51C  C5   C2   C1     95.94  30.0  2
 7TJ  Var_06    C27   N4   C21  C18   101.72  30.0  3
 7TJ  Var_07    F1    C28  C27  N4   -126.05  30.0  3

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
 7TJ  plan-1  C5   0.020
 7TJ  plan-1  C2   0.020
 7TJ  plan-1  C1   0.020
 7TJ  plan-1  N2   0.020
 7TJ  plan-1  C4   0.020
 7TJ  plan-1  CL   0.020
 7TJ  plan-1  N1   0.020
 7TJ  plan-1  C3   0.020
 7TJ  plan-1  C6   0.020
 7TJ  plan-1  H1   0.020
 7TJ  plan-2  C3   0.020
 7TJ  plan-2  C6   0.020
 7TJ  plan-2  C11  0.020
 7TJ  plan-2  C10  0.020
 7TJ  plan-2  C7   0.020
 7TJ  plan-2  C8   0.020
 7TJ  plan-2  C9   0.020
 7TJ  plan-2  N3   0.020
 7TJ  plan-2  H11  0.020
 7TJ  plan-2  H7   0.020
 7TJ  plan-2  H10  0.020
 7TJ  plan-2  H8   0.020
 7TJ  plan-3  C12  0.020
 7TJ  plan-3  C14  0.020
 7TJ  plan-3  C22  0.020
 7TJ  plan-3  C23  0.020
 7TJ  plan-3  C24  0.020
 7TJ  plan-3  O2   0.020
 7TJ  plan-3  C25  0.020
 7TJ  plan-3  C26  0.020
 7TJ  plan-3  O3   0.020
 7TJ  plan-3  H22  0.020
 7TJ  plan-3  H23  0.020
 7TJ  plan-3  H25  0.020
 7TJ  plan-4  C13  0.020
 7TJ  plan-4  C15  0.020
 7TJ  plan-4  C20  0.020
 7TJ  plan-4  C19  0.020
 7TJ  plan-4  C16  0.020
 7TJ  plan-4  C17  0.020
 7TJ  plan-4  C18  0.020
 7TJ  plan-4  C21  0.020
 7TJ  plan-4  H20  0.020
 7TJ  plan-4  H16  0.020
 7TJ  plan-4  H19  0.020
 7TJ  plan-4  H17  0.020
 7TJ  plan-5  C9   0.020
 7TJ  plan-5  N3   0.020
 7TJ  plan-5  C12  0.020
 7TJ  plan-5  O1   0.020
 7TJ  plan-5  C14  0.020
 7TJ  plan-5  C13  0.020
 7TJ  plan-6  C21  0.020
 7TJ  plan-6  N4   0.020
 7TJ  plan-6  C27  0.020
 7TJ  plan-6  O4   0.020
 7TJ  plan-6  C28  0.020
 7TJ  plan-6  H4   0.020

