# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:00:03 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
#
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
 V62  V62  2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide  ligand  68  36  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V62
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
 V62  C7   C   CR6   0  -0.268  37.1277  -23.9948  -103.4139
 V62  C9   C   CR6   0   0.594  38.8315  -21.9958  -103.9401
 V62  N1   N   NR5   0  -0.495  33.6814  -27.8977   -99.2446
 V62  C2   C   CH2   0  -0.441  34.0964  -26.0898  -100.8881
 V62  N2   N   N     0  -0.487  39.2661  -22.9498  -103.1038
 V62  C4   C   CH2   0  -0.308  34.0382  -29.2965   -99.2946
 V62  N3   N   NH1   0  -0.660  39.6859  -20.9773  -104.1678
 V62  C6   C   CR5   0   0.704  33.6369  -27.4417   -97.9782
 V62  C17  C   CR6   0  -0.152  37.9992  -17.9180  -105.5931
 V62  C16  C   CR16  0  -0.265  37.0575  -16.9749  -105.2137
 V62  C14  C   CR6   0   0.140  36.5518  -16.9378  -103.9177
 V62  C15  C   CH3   0  -0.724  35.5197  -15.9202  -103.5406
 V62  C13  C   CR6   0  -0.161  37.0584  -17.8819  -103.0269
 V62  BR   BR  BR    0  -0.042  36.4494  -17.9064  -101.2371
 V62  C12  C   CR16  0  -0.248  37.9954  -18.8283  -103.4065
 V62  C11  C   CR6   0   0.126  38.4753  -18.8806  -104.7087
 V62  C8   C   CR16  0  -0.051  38.3971  -23.9166  -102.8666
 V62  N4   N   N     0  -0.511  37.6577  -21.9571  -104.5542
 V62  C18  C   CR6   0   0.573  36.7899  -22.9431  -104.3242
 V62  C19  C   CH1   0  -0.050  35.0402  -21.8428  -105.7424
 V62  C24  C   CH2   0  -0.464  34.9743  -20.4784  -105.0585
 V62  C23  C   CH2   0  -0.433  34.0062  -19.5649  -105.8261
 V62  C22  C   CH2   0  -0.450  34.0139  -19.8492  -107.3373
 V62  C21  C   CH2   0  -0.451  35.3743  -20.3717  -107.7838
 V62  C20  C   CH2   0  -0.429  35.6946  -21.7235  -107.1293
 V62  C    C   C     0   0.550  36.1846  -25.0815  -103.0868
 V62  O    O   O     0  -0.513  35.3082  -25.4405  -103.8757
 V62  N    N   NH1   0  -0.642  36.3244  -25.6625  -101.8806
 V62  C1   C   CH2   0  -0.284  35.4097  -26.6746  -101.3980
 V62  C3   C   CH2   0  -0.310  33.1431  -27.1543  -100.3634
 V62  O2   O   O     0  -0.493  33.2442  -26.3674   -97.5871
 V62  O1   O   O     0  -0.473  34.1043  -28.3843   -97.1403
 V62  C5   C   CH2   0  -0.201  34.6288  -29.4787   -97.8977
 V62  H1   H   HCH2  0   0.234  34.2991  -25.3573  -100.1034
 V62  H2   H   HCH2  0   0.242  33.5940  -25.5553  -101.6969
 V62  H5   H   HCH2  0   0.257  33.1599  -29.9258   -99.4662
 V62  H6   H   HCH2  0   0.265  34.7682  -29.5062  -100.0761
 V62  H7   H   HNH1  0   0.400  40.5856  -21.0330  -103.7210
 V62  H9   H   HCR6  0   0.281  36.6979  -16.2468  -105.9298
 V62  H10  H   HCH3  0   0.255  34.5966  -16.3949  -103.2047
 V62  H11  H   HCH3  0   0.255  35.8672  -15.2766  -102.7315
 V62  H12  H   HCH3  0   0.258  35.2776  -15.2852  -104.3907
 V62  H13  H   HCR6  0   0.279  38.3589  -19.5507  -102.6880
 V62  H14  H   HCR6  0   0.262  38.7474  -24.7005  -102.2009
 V62  H15  H   HCH1  0   0.244  34.0061  -22.1665  -105.8906
 V62  H16  H   HCH2  0   0.228  34.6489  -20.5894  -104.0217
 V62  H17  H   HCH2  0   0.254  35.9684  -20.0332  -105.0283
 V62  H18  H   HCH2  0   0.223  34.2859  -18.5246  -105.6428
 V62  H19  H   HCH2  0   0.222  32.9917  -19.6842  -105.4382
 V62  H20  H   HCH2  0   0.230  33.7481  -18.9458  -107.8896
 V62  H21  H   HCH2  0   0.218  33.2480  -20.5906  -107.5838
 V62  H22  H   HCH2  0   0.220  36.1402  -19.6388  -107.5161
 V62  H23  H   HCH2  0   0.229  35.4144  -20.4663  -108.8708
 V62  H24  H   HCH2  0   0.222  35.3354  -22.5421  -107.7576
 V62  H25  H   HCH2  0   0.234  36.7745  -21.8433  -107.0404
 V62  H26  H   HNH1  0   0.402  36.9130  -25.2223  -101.1928
 V62  H27  H   HCH2  0   0.242  35.2183  -27.3978  -102.1922
 V62  H28  H   HCH2  0   0.253  35.9196  -27.2116  -100.5973
 V62  H29  H   HCH2  0   0.260  32.1968  -26.6920  -100.0760
 V62  H30  H   HCH2  0   0.258  32.9150  -27.8732  -101.1516
 V62  H31  H   HCH2  0   0.257  34.3348  -30.4132   -97.4250
 V62  H32  H   HCH2  0   0.250  35.7182  -29.4121   -97.9080
 V62  N5   N   NH1   0  -0.695  35.6015  -22.9085  -104.9282
 V62  C10  C   CH2   0  -0.332  39.4561  -19.9486  -105.1398
 V62  BR1  BR  BR    0  -0.038  38.6489  -17.8501  -107.3702
 V62  H3   H   HCH2  0   0.262  39.1039  -20.3973  -106.0722
 V62  H4   H   HCH2  0   0.285  40.4210  -19.4891  -105.3605
 V62  H8   H   HNH1  0   0.407  35.0285  -23.7278  -104.7877

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
 V62  C21  C20  single    1.536  0.020  1.536
 V62  C21  C22  single    1.524  0.020  1.524
 V62  BR1  C17  single    1.893  0.020  1.893
 V62  C20  C19  single    1.538  0.020  1.538
 V62  C22  C23  single    1.538  0.020  1.538
 V62  C17  C16  aromatic  1.386  0.020  1.386
 V62  C17  C11  aromatic  1.391  0.020  1.391
 V62  C19  N5   single    1.454  0.020  1.454
 V62  C19  C24  single    1.528  0.020  1.528
 V62  C16  C14  aromatic  1.392  0.020  1.392
 V62  C23  C24  single    1.537  0.020  1.537
 V62  N5   C18  single    1.334  0.020  1.334
 V62  C10  C11  single    1.513  0.020  1.513
 V62  C10  N3   single    1.434  0.020  1.434
 V62  C11  C12  aromatic  1.389  0.020  1.389
 V62  N4   C18  aromatic  1.334  0.020  1.334
 V62  N4   C9   aromatic  1.325  0.020  1.325
 V62  C18  C7   aromatic  1.431  0.020  1.431
 V62  C14  C15  single    1.498  0.020  1.498
 V62  C14  C13  aromatic  1.393  0.020  1.393
 V62  O    C    double    1.233  0.020  1.233
 V62  N3   C9   single    1.349  0.020  1.349
 V62  C9   N2   aromatic  1.341  0.020  1.341
 V62  C7   C    single    1.476  0.020  1.476
 V62  C7   C8   aromatic  1.385  0.020  1.385
 V62  C12  C13  aromatic  1.385  0.020  1.385
 V62  C13  BR   single    1.891  0.020  1.891
 V62  C    N    single    1.346  0.020  1.346
 V62  N2   C8   aromatic  1.321  0.020  1.321
 V62  N    C1   single    1.447  0.020  1.447
 V62  C2   C1   single    1.525  0.020  1.525
 V62  C2   C3   single    1.522  0.020  1.522
 V62  C3   N1   single    1.447  0.020  1.447
 V62  O2   C6   double    1.209  0.020  1.209
 V62  N1   C6   single    1.347  0.020  1.347
 V62  N1   C4   single    1.444  0.020  1.444
 V62  C6   O1   single    1.345  0.020  1.345
 V62  C4   C5   single    1.528  0.020  1.528
 V62  O1   C5   single    1.431  0.020  1.431
 V62  C2   H1   single    0.970  0.020  1.090
 V62  C2   H2   single    0.970  0.020  1.090
 V62  C10  H3   single    0.970  0.020  1.090
 V62  C10  H4   single    0.970  0.020  1.090
 V62  C4   H5   single    0.970  0.020  1.090
 V62  C4   H6   single    0.970  0.020  1.090
 V62  N3   H7   single    0.860  0.020  1.020
 V62  N5   H8   single    0.860  0.020  1.020
 V62  C16  H9   single    0.930  0.020  1.080
 V62  C15  H10  single    0.970  0.020  1.090
 V62  C15  H11  single    0.970  0.020  1.090
 V62  C15  H12  single    0.970  0.020  1.090
 V62  C12  H13  single    0.930  0.020  1.080
 V62  C8   H14  single    0.930  0.020  1.080
 V62  C19  H15  single    0.970  0.020  1.090
 V62  C24  H16  single    0.970  0.020  1.090
 V62  C24  H17  single    0.970  0.020  1.090
 V62  C23  H18  single    0.970  0.020  1.090
 V62  C23  H19  single    0.970  0.020  1.090
 V62  C22  H20  single    0.970  0.020  1.090
 V62  C22  H21  single    0.970  0.020  1.090
 V62  C21  H22  single    0.970  0.020  1.090
 V62  C21  H23  single    0.970  0.020  1.090
 V62  C20  H24  single    0.970  0.020  1.090
 V62  C20  H25  single    0.970  0.020  1.090
 V62  N    H26  single    0.860  0.020  1.020
 V62  C1   H27  single    0.970  0.020  1.090
 V62  C1   H28  single    0.970  0.020  1.090
 V62  C3   H29  single    0.970  0.020  1.090
 V62  C3   H30  single    0.970  0.020  1.090
 V62  C5   H31  single    0.970  0.020  1.090
 V62  C5   H32  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
 V62  C    C7   C18  122.09  3.000
 V62  C    C7   C8   122.68  3.000
 V62  C18  C7   C8   115.23  3.000
 V62  N4   C9   N3   117.44  3.000
 V62  N3   C9   N2   115.92  3.000
 V62  N4   C9   N2   126.64  3.000
 V62  C3   N1   C6   122.74  3.000
 V62  C6   N1   C4   111.63  3.000
 V62  C3   N1   C4   124.24  3.000
 V62  H2   C2   H1   106.81  3.000
 V62  H2   C2   C3   108.03  3.000
 V62  H1   C2   C3   109.72  3.000
 V62  H2   C2   C1   109.64  3.000
 V62  H1   C2   C1   109.72  3.000
 V62  C3   C2   C1   112.73  3.000
 V62  C8   N2   C9   114.79  3.000
 V62  H6   C4   H5   108.33  3.000
 V62  H6   C4   C5   111.95  3.000
 V62  H5   C4   C5   112.66  3.000
 V62  H6   C4   N1   112.13  3.000
 V62  H5   C4   N1   111.36  3.000
 V62  C5   C4   N1   100.33  3.000
 V62  H7   N3   C10  118.95  3.000
 V62  H7   N3   C9   116.73  3.000
 V62  C10  N3   C9   123.69  3.000
 V62  O1   C6   O2   122.29  3.000
 V62  O1   C6   N1   109.70  3.000
 V62  O2   C6   N1   128.01  3.000
 V62  C11  C17  C16  121.96  3.000
 V62  C11  C17  BR1  120.27  3.000
 V62  C16  C17  BR1  117.76  3.000
 V62  H9   C16  C14  118.51  3.000
 V62  H9   C16  C17  120.15  3.000
 V62  C14  C16  C17  121.34  3.000
 V62  C13  C14  C15  123.37  3.000
 V62  C13  C14  C16  116.43  3.000
 V62  C15  C14  C16  120.20  3.000
 V62  H12  C15  H11  107.82  3.000
 V62  H12  C15  H10  107.83  3.000
 V62  H11  C15  H10  107.33  3.000
 V62  H12  C15  C14  110.67  3.000
 V62  H11  C15  C14  111.60  3.000
 V62  H10  C15  C14  111.41  3.000
 V62  C12  C13  BR   117.94  3.000
 V62  BR   C13  C14  119.79  3.000
 V62  C12  C13  C14  122.26  3.000
 V62  H13  C12  C11  118.79  3.000
 V62  H13  C12  C13  120.11  3.000
 V62  C11  C12  C13  121.10  3.000
 V62  C12  C11  C17  116.86  3.000
 V62  C12  C11  C10  121.18  3.000
 V62  C17  C11  C10  121.95  3.000
 V62  H14  C8   N2   115.20  3.000
 V62  H14  C8   C7   119.81  3.000
 V62  N2   C8   C7   124.98  3.000
 V62  C18  N4   C9   118.35  3.000
 V62  N4   C18  N5   118.86  3.000
 V62  N4   C18  C7   119.96  3.000
 V62  N5   C18  C7   121.16  3.000
 V62  H15  C19  C20  107.64  3.000
 V62  H15  C19  C24  106.52  3.000
 V62  C20  C19  C24  110.65  3.000
 V62  H15  C19  N5   102.94  3.000
 V62  C24  C19  N5   114.88  3.000
 V62  C20  C19  N5   113.42  3.000
 V62  H17  C24  H16  106.68  3.000
 V62  H17  C24  C23  110.23  3.000
 V62  H16  C24  C23  110.29  3.000
 V62  H17  C24  C19  109.76  3.000
 V62  H16  C24  C19  110.30  3.000
 V62  C23  C24  C19  109.55  3.000
 V62  H19  C23  H18  106.38  3.000
 V62  H19  C23  C22  109.47  3.000
 V62  H18  C23  C22  109.85  3.000
 V62  H19  C23  C24  110.05  3.000
 V62  H18  C23  C24  108.72  3.000
 V62  C22  C23  C24  112.20  3.000
 V62  H21  C22  H20  106.04  3.000
 V62  H21  C22  C21  109.06  3.000
 V62  H20  C22  C21  110.66  3.000
 V62  H21  C22  C23  110.07  3.000
 V62  H20  C22  C23  110.06  3.000
 V62  C21  C22  C23  110.84  3.000
 V62  H23  C21  H22  106.03  3.000
 V62  H23  C21  C20  109.90  3.000
 V62  H22  C21  C20  109.85  3.000
 V62  H23  C21  C22  110.74  3.000
 V62  H22  C21  C22  108.88  3.000
 V62  C20  C21  C22  111.28  3.000
 V62  H25  C20  H24  106.87  3.000
 V62  H25  C20  C21  109.76  3.000
 V62  H24  C20  C21  110.23  3.000
 V62  H25  C20  C19  109.84  3.000
 V62  H24  C20  C19  108.70  3.000
 V62  C21  C20  C19  111.34  3.000
 V62  N    C    O    121.44  3.000
 V62  N    C    C7   116.75  3.000
 V62  O    C    C7   121.81  3.000
 V62  H26  N    C1   116.59  3.000
 V62  H26  N    C    118.96  3.000
 V62  C1   N    C    122.35  3.000
 V62  H28  C1   H27  106.86  3.000
 V62  H28  C1   N    107.08  3.000
 V62  H27  C1   N    109.38  3.000
 V62  H28  C1   C2   110.23  3.000
 V62  H27  C1   C2   110.27  3.000
 V62  N    C1   C2   112.81  3.000
 V62  H30  C3   H29  106.74  3.000
 V62  H30  C3   C2   110.04  3.000
 V62  H29  C3   C2   109.72  3.000
 V62  H30  C3   N1   107.33  3.000
 V62  H29  C3   N1   109.66  3.000
 V62  C2   C3   N1   113.13  3.000
 V62  C5   O1   C6   109.49  3.000
 V62  H32  C5   H31  109.04  3.000
 V62  H32  C5   O1   108.92  3.000
 V62  H31  C5   O1   109.15  3.000
 V62  H32  C5   C4   111.71  3.000
 V62  H31  C5   C4   113.29  3.000
 V62  O1   C5   C4   104.55  3.000
 V62  H8   N5   C19  116.98  3.000
 V62  H8   N5   C18  114.94  3.000
 V62  C19  N5   C18  128.07  3.000
 V62  H4   C10  H3   106.57  3.000
 V62  H4   C10  C11  109.49  3.000
 V62  H3   C10  C11  108.90  3.000
 V62  H4   C10  N3   107.31  3.000
 V62  H3   C10  N3   109.60  3.000
 V62  C11  C10  N3   114.67  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
 V62  CONST_01  C9   N4   C18  C7      0.00   0.0  0
 V62  CONST_02  C9   N2   C8   C7      0.00   0.0  0
 V62  CONST_03  C18  N4   C9   N2      0.00   0.0  0
 V62  CONST_04  C18  C7   C8   N2      0.00   0.0  0
 V62  CONST_05  C13  C14  C16  C17     0.00   0.0  0
 V62  CONST_06  C13  C12  C11  C17     0.00   0.0  0
 V62  CONST_07  C12  C11  C17  C16     0.00   0.0  0
 V62  CONST_08  C12  C13  C14  C16     0.00   0.0  0
 V62  CONST_09  C11  C17  C16  C14     0.00   0.0  0
 V62  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 V62  CONST_11  N4   C18  C7   C8      0.00   0.0  0
 V62  CONST_12  N4   C9   N2   C8      0.00   0.0  0
 V62  CONST_13  N5   C18  N4   C9    180.00   0.0  0
 V62  CONST_14  C    C7   C8   N2    180.00   0.0  0
 V62  CONST_15  C16  C17  C11  C10   180.00   0.0  0
 V62  CONST_16  C13  C12  C11  C10   180.00   0.0  0
 V62  CONST_17  C18  N4   C9   N3    180.00   0.0  0
 V62  CONST_18  C8   N2   C9   N3    180.00   0.0  0
 V62  CONST_19  C8   C7   C18  N5    180.00   0.0  0
 V62  CONST_20  C14  C16  C17  BR1   180.00   0.0  0
 V62  CONST_21  C12  C11  C17  BR1   180.00   0.0  0
 V62  CONST_22  C15  C14  C16  C17   180.00   0.0  0
 V62  CONST_23  BR   C13  C14  C16   180.00   0.0  0
 V62  CONST_24  C12  C13  C14  C15   180.00   0.0  0
 V62  CONST_25  C11  C12  C13  BR    180.00   0.0  0
 V62  CONST_26  C    C7   C18  N4    180.00   0.0  0
 V62  CONST_27  C19  N5   C18  C7    180.00   0.0  0
 V62  CONST_28  C19  N5   C18  N4      0.00   0.0  0
 V62  CONST_29  H14  C8   N2   C9    180.00   0.0  0
 V62  CONST_30  H13  C12  C11  C17   180.00   0.0  0
 V62  CONST_31  H9   C16  C14  C13   180.00   0.0  0
 V62  CONST_32  C10  N3   C9   N2    180.00   0.0  0
 V62  CONST_33  N4   C9   N3   C10     0.00   0.0  0
 V62  CONST_34  H8   N5   C18  C7      0.00   0.0  0
 V62  CONST_35  H7   N3   C9   N2      0.00   0.0  0
 V62  CONST_36  C1   N    C    C7    180.00   0.0  0
 V62  CONST_37  H26  N    C    C7      0.00   0.0  0
 V62  CONST_38  C1   N    C    O       0.00   0.0  0
 V62  Var_01    O1   C5   C4   N1     20.01  30.0  1
 V62  Var_02    O1   C6   N1   C4      7.77  30.0  1
 V62  Var_03    C5   C4   N1   C6    -17.36  30.0  1
 V62  Var_04    C22  C21  C20  C19   -30.29  30.0  1
 V62  Var_05    C22  C23  C24  C19   -33.01  30.0  1
 V62  Var_06    C21  C22  C23  C24   -29.35  30.0  1
 V62  Var_07    C20  C21  C22  C23    63.82  30.0  1
 V62  Var_08    C11  C10  N3   C9     78.01  30.0  2
 V62  Var_09    C6   N1   C3   C2     82.25  30.0  3
 V62  Var_10    C17  C11  C10  N3   -170.91  30.0  2
 V62  Var_11    O    C    C7   C8   -152.89  30.0  2
 V62  Var_12    H10  C15  C14  C16   119.73  30.0  2
 V62  Var_13    C1   C2   C3   N1     61.06  30.0  1
 V62  Var_14    C    N    C1   C2    -77.94  30.0  2
 V62  Var_15    C3   C2   C1   N    -179.22  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
 V62  chir_01  C19  C20  N5  C24  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
 V62  plan-1  N1   0.020
 V62  plan-1  C6   0.020
 V62  plan-1  O2   0.020
 V62  plan-1  O1   0.020
 V62  plan-2  C17  0.020
 V62  plan-2  C16  0.020
 V62  plan-2  C14  0.020
 V62  plan-2  C15  0.020
 V62  plan-2  C13  0.020
 V62  plan-2  BR   0.020
 V62  plan-2  C12  0.020
 V62  plan-2  C11  0.020
 V62  plan-2  H9   0.020
 V62  plan-2  H13  0.020
 V62  plan-2  C10  0.020
 V62  plan-2  BR1  0.020
 V62  plan-3  C7   0.020
 V62  plan-3  C9   0.020
 V62  plan-3  N2   0.020
 V62  plan-3  N3   0.020
 V62  plan-3  C8   0.020
 V62  plan-3  N4   0.020
 V62  plan-3  C18  0.020
 V62  plan-3  C    0.020
 V62  plan-3  H14  0.020
 V62  plan-3  N5   0.020
 V62  plan-4  C9   0.020
 V62  plan-4  N3   0.020
 V62  plan-4  H7   0.020
 V62  plan-4  C10  0.020
 V62  plan-5  C18  0.020
 V62  plan-5  C19  0.020
 V62  plan-5  N5   0.020
 V62  plan-5  H8   0.020
 V62  plan-6  C7   0.020
 V62  plan-6  C    0.020
 V62  plan-6  O    0.020
 V62  plan-6  N    0.020
 V62  plan-6  C1   0.020
 V62  plan-6  H26  0.020
 V62  plan-7  N1   0.020
 V62  plan-7  C4   0.020
 V62  plan-7  C6   0.020
 V62  plan-7  C3   0.020

