# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 02:33:40 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
#
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
 3E8  3E8  3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile  ligand  65  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3E8
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
 3E8  C1   C  CR6   0   0.096  -3.1552  -2.4672   0.2217
 3E8  C2   C  CR16  0  -0.282  -1.8808  -2.1574  -0.2440
 3E8  C3   C  CR16  0  -0.284  -3.4657  -3.7954   0.5100
 3E8  C4   C  CR6   0   0.035  -0.9437  -3.1720  -0.4149
 3E8  C5   C  CR16  0  -0.228  -2.5275  -4.8019   0.3333
 3E8  C6   C  CR16  0  -0.244  -1.2595  -4.5006  -0.1296
 3E8  C7   C  CR6   0   0.196  -4.1597  -1.4030   0.4027
 3E8  C8   C  CR16  0  -0.232  -5.1555  -1.4671   1.4235
 3E8  C12  C  CR6   0   0.569  -5.9187   0.7216   0.7012
 3E8  C15  C  CR16  0  -0.300  -3.9475   3.8586  -0.0739
 3E8  C16  C  CR16  0  -0.338  -2.3019   2.2451  -0.7392
 3E8  C17  C  CR16  0  -0.228  -2.9371   4.6679   0.4301
 3E8  C18  C  CR6   0   0.026  -1.2830   3.0401  -0.2217
 3E8  C19  C  CR16  0  -0.296  -1.6133   4.2643   0.3610
 3E8  N22  N  N     0  -0.405   1.0727   3.4212   0.1114
 3E8  C23  C  CR16  0  -0.147   1.6016   0.9159  -0.7604
 3E8  C24  C  CR16  0  -0.103   2.3205   3.0019   0.0771
 3E8  O26  O  O2    0  -0.463   3.9509   1.3751  -0.3445
 3E8  C30  C  CH2   0  -0.429   6.2004  -1.5710  -0.7913
 3E8  C31  C  CH2   0  -0.420   6.1968   0.1398   1.0174
 3E8  C32  C  CH2   0  -0.275   7.6772  -1.8004  -0.5095
 3E8  C33  C  CH2   0  -0.277   7.6737  -0.1526   1.2297
 3E8  C36  C  CSP   0   0.071   0.3667  -2.8456  -0.8791
 3E8  N37  N  NS    0  -0.258   1.4265  -2.5858  -1.2495
 3E8  N9   N  N     0  -0.231  -4.0875  -0.3877  -0.3965
 3E8  N11  N  NR6   0  -0.333  -4.9385   0.6146  -0.2699
 3E8  O27  O  O     0  -0.489  -6.6205   1.7192   0.7945
 3E8  C10  C  CR16  0  -0.345  -6.0113  -0.4360   1.5608
 3E8  C13  C  CH2   0  -0.409  -4.7041   1.7262  -1.1925
 3E8  C14  C  CR6   0   0.152  -3.6314   2.6412  -0.6662
 3E8  C20  C  CR6   0   0.375   0.1196   2.5782  -0.2827
 3E8  C25  C  CR6   0   0.289   2.6618   1.7194  -0.3551
 3E8  N21  N  N     0  -0.409   0.3498   1.3479  -0.7174
 3E8  C28  C  CH2   0  -0.169   4.3013   0.0308  -0.6578
 3E8  C29  C  CH1   0  -0.292   5.7878  -0.1482  -0.4238
 3E8  N34  N  NT    0  -0.408   7.9994  -1.5205   0.8762
 3E8  H1   H  HCR6  0   0.281  -1.6086  -1.1313  -0.4559
 3E8  H2   H  HCR6  0   0.277  -4.4555  -4.0599   0.8589
 3E8  H3   H  HCR6  0   0.282  -2.7914  -5.8268   0.5533
 3E8  H4   H  HCR6  0   0.288  -0.5218  -5.2789  -0.2672
 3E8  H5   H  HCR6  0   0.293  -5.2049  -2.3183   2.0892
 3E8  H6   H  HCR6  0   0.257  -4.9805   4.1758  -0.0064
 3E8  H7   H  HCR6  0   0.258  -2.0477   1.3026  -1.2050
 3E8  H8   H  HCR6  0   0.260  -3.1859   5.6174   0.8855
 3E8  H9   H  HCR6  0   0.254  -0.8332   4.8974   0.7615
 3E8  H10  H  HCR6  0   0.297   1.7499  -0.0938  -1.1243
 3E8  H11  H  HCR6  0   0.281   3.0937   3.6923   0.3998
 3E8  H13  H  HCH2  0   0.219   5.6106  -2.2880  -0.2109
 3E8  H14  H  HCH2  0   0.215   5.6056  -0.4840   1.6963
 3E8  H15  H  HCH2  0   0.238   6.0001   1.1801   1.2821
 3E8  H16  H  HCH2  0   0.234   7.9338  -2.8406  -0.7250
 3E8  H17  H  HCH2  0   0.184   8.2772  -1.1782  -1.1988
 3E8  H18  H  HCH2  0   0.183   8.2730   0.5701   0.6454
 3E8  H19  H  HCH2  0   0.233   7.9318   0.0074   2.2797
 3E8  H20  H  HCH3  0   0.188  10.0972  -1.2258   0.5974
 3E8  H21  H  HCH3  0   0.230   9.5799  -1.6653   2.2322
 3E8  H22  H  HCH3  0   0.230   9.5815  -2.8808   0.9556
 3E8  H23  H  HCR6  0   0.297  -6.7710  -0.4268   2.3301
 3E8  H24  H  HCH2  0   0.294  -4.4132   1.2888  -2.1459
 3E8  H25  H  HCH2  0   0.290  -5.6408   2.2567  -1.3388
 3E8  H26  H  HCH2  0   0.224   3.7328  -0.6615  -0.0246
 3E8  H27  H  HCH2  0   0.241   4.0506  -0.1885  -1.7020
 3E8  H28  H  HCH1  0   0.233   6.3254   0.5430  -1.0859
 3E8  H12  H  HCH2  0   0.237   6.0009  -1.7696  -1.8473
 3E8  C35  C  CH3   0  -0.517   9.3782  -1.8309   1.1726

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
 3E8  C30  C32  single    1.521  0.020  1.521
 3E8  C30  C29  single    1.526  0.020  1.526
 3E8  C32  N34  single    1.450  0.020  1.450
 3E8  O26  C25  single    1.334  0.020  1.334
 3E8  O26  C28  single    1.424  0.020  1.424
 3E8  C24  C25  aromatic  1.396  0.020  1.396
 3E8  C24  N22  aromatic  1.317  0.020  1.317
 3E8  C25  C23  aromatic  1.391  0.020  1.391
 3E8  N22  C20  aromatic  1.332  0.020  1.332
 3E8  C28  C29  single    1.515  0.020  1.515
 3E8  C23  N21  aromatic  1.325  0.020  1.325
 3E8  C29  C31  single    1.526  0.020  1.526
 3E8  C20  N21  aromatic  1.325  0.020  1.325
 3E8  C20  C18  single    1.478  0.020  1.478
 3E8  C16  C18  aromatic  1.392  0.020  1.392
 3E8  C16  C14  aromatic  1.389  0.020  1.389
 3E8  C18  C19  aromatic  1.395  0.020  1.395
 3E8  N34  C35  single    1.444  0.020  1.444
 3E8  N34  C33  single    1.450  0.020  1.450
 3E8  C13  C14  single    1.505  0.020  1.505
 3E8  C13  N11  single    1.464  0.020  1.464
 3E8  C5   C3   aromatic  1.387  0.020  1.387
 3E8  C5   C6   aromatic  1.383  0.020  1.383
 3E8  C14  C15  aromatic  1.390  0.020  1.390
 3E8  C3   C1   aromatic  1.394  0.020  1.394
 3E8  C19  C17  aromatic  1.386  0.020  1.386
 3E8  C6   C4   aromatic  1.395  0.020  1.395
 3E8  C31  C33  single    1.521  0.020  1.521
 3E8  C15  C17  aromatic  1.389  0.020  1.389
 3E8  N9   N11  single    1.321  0.020  1.321
 3E8  N9   C7   double    1.294  0.020  1.294
 3E8  N11  C12  single    1.384  0.020  1.384
 3E8  C1   C7   single    1.475  0.020  1.475
 3E8  C1   C2   aromatic  1.392  0.020  1.392
 3E8  C4   C2   aromatic  1.392  0.020  1.392
 3E8  C4   C36  single    1.428  0.020  1.428
 3E8  C7   C8   single    1.428  0.020  1.428
 3E8  C36  N37  triple    1.152  0.020  1.152
 3E8  C12  O27  double    1.223  0.020  1.223
 3E8  C12  C10  single    1.445  0.020  1.445
 3E8  C8   C10  double    1.347  0.020  1.347
 3E8  C2   H1   single    0.930  0.020  1.080
 3E8  C3   H2   single    0.930  0.020  1.080
 3E8  C5   H3   single    0.930  0.020  1.080
 3E8  C6   H4   single    0.930  0.020  1.080
 3E8  C8   H5   single    0.930  0.020  1.080
 3E8  C15  H6   single    0.930  0.020  1.080
 3E8  C16  H7   single    0.930  0.020  1.080
 3E8  C17  H8   single    0.930  0.020  1.080
 3E8  C19  H9   single    0.930  0.020  1.080
 3E8  C23  H10  single    0.930  0.020  1.080
 3E8  C24  H11  single    0.930  0.020  1.080
 3E8  C30  H12  single    0.970  0.020  1.090
 3E8  C30  H13  single    0.970  0.020  1.090
 3E8  C31  H14  single    0.970  0.020  1.090
 3E8  C31  H15  single    0.970  0.020  1.090
 3E8  C32  H16  single    0.970  0.020  1.090
 3E8  C32  H17  single    0.970  0.020  1.090
 3E8  C33  H18  single    0.970  0.020  1.090
 3E8  C33  H19  single    0.970  0.020  1.090
 3E8  C35  H20  single    0.970  0.020  1.090
 3E8  C35  H21  single    0.970  0.020  1.090
 3E8  C35  H22  single    0.970  0.020  1.090
 3E8  C10  H23  single    0.930  0.020  1.080
 3E8  C13  H24  single    0.970  0.020  1.090
 3E8  C13  H25  single    0.970  0.020  1.090
 3E8  C28  H26  single    0.970  0.020  1.090
 3E8  C28  H27  single    0.970  0.020  1.090
 3E8  C29  H28  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
 3E8  C7   C1   C3   120.70  3.000
 3E8  C7   C1   C2   120.28  3.000
 3E8  C3   C1   C2   119.02  3.000
 3E8  H1   C2   C4   119.85  3.000
 3E8  H1   C2   C1   120.44  3.000
 3E8  C4   C2   C1   119.70  3.000
 3E8  H2   C3   C5   118.83  3.000
 3E8  H2   C3   C1   120.21  3.000
 3E8  C5   C3   C1   120.95  3.000
 3E8  C36  C4   C6   119.46  3.000
 3E8  C36  C4   C2   119.42  3.000
 3E8  C6   C4   C2   121.12  3.000
 3E8  H3   C5   C6   119.90  3.000
 3E8  H3   C5   C3   119.79  3.000
 3E8  C6   C5   C3   120.30  3.000
 3E8  H4   C6   C5   120.76  3.000
 3E8  H4   C6   C4   120.33  3.000
 3E8  C5   C6   C4   118.91  3.000
 3E8  N9   C7   C8   121.05  3.000
 3E8  C8   C7   C1   122.04  3.000
 3E8  N9   C7   C1   116.90  3.000
 3E8  H5   C8   C10  120.71  3.000
 3E8  H5   C8   C7   120.48  3.000
 3E8  C10  C8   C7   118.79  3.000
 3E8  C10  C12  O27  124.84  3.000
 3E8  C10  C12  N11  113.64  3.000
 3E8  O27  C12  N11  121.52  3.000
 3E8  H6   C15  C14  120.00  3.000
 3E8  H6   C15  C17  120.05  3.000
 3E8  C14  C15  C17  119.95  3.000
 3E8  H7   C16  C14  119.74  3.000
 3E8  H7   C16  C18  119.06  3.000
 3E8  C14  C16  C18  121.21  3.000
 3E8  H8   C17  C19  119.75  3.000
 3E8  H8   C17  C15  119.78  3.000
 3E8  C19  C17  C15  120.47  3.000
 3E8  C20  C18  C19  121.07  3.000
 3E8  C19  C18  C16  118.88  3.000
 3E8  C20  C18  C16  120.05  3.000
 3E8  H9   C19  C18  119.83  3.000
 3E8  H9   C19  C17  120.01  3.000
 3E8  C18  C19  C17  120.16  3.000
 3E8  C20  N22  C24  117.95  3.000
 3E8  H10  C23  N21  116.37  3.000
 3E8  H10  C23  C25  122.14  3.000
 3E8  N21  C23  C25  121.49  3.000
 3E8  H11  C24  C25  120.15  3.000
 3E8  H11  C24  N22  117.69  3.000
 3E8  C25  C24  N22  122.17  3.000
 3E8  C28  O26  C25  118.66  3.000
 3E8  H13  C30  H12  107.15  3.000
 3E8  H13  C30  C29  109.70  3.000
 3E8  H12  C30  C29  110.65  3.000
 3E8  H13  C30  C32  109.04  3.000
 3E8  H12  C30  C32  109.20  3.000
 3E8  C29  C30  C32  111.01  3.000
 3E8  H15  C31  H14  107.18  3.000
 3E8  H15  C31  C29  111.15  3.000
 3E8  H14  C31  C29  109.47  3.000
 3E8  H15  C31  C33  108.94  3.000
 3E8  H14  C31  C33  109.16  3.000
 3E8  C29  C31  C33  110.85  3.000
 3E8  H17  C32  H16  106.58  3.000
 3E8  H17  C32  N34  111.51  3.000
 3E8  H16  C32  N34  108.66  3.000
 3E8  H17  C32  C30  109.07  3.000
 3E8  H16  C32  C30  109.57  3.000
 3E8  N34  C32  C30  111.33  3.000
 3E8  H19  C33  H18  106.50  3.000
 3E8  H19  C33  N34  108.61  3.000
 3E8  H18  C33  N34  111.47  3.000
 3E8  H19  C33  C31  109.59  3.000
 3E8  H18  C33  C31  109.09  3.000
 3E8  N34  C33  C31  111.44  3.000
 3E8  N37  C36  C4   180.00  3.000
 3E8  N11  N9   C7   120.01  3.000
 3E8  C13  N11  N9   114.38  3.000
 3E8  N9   N11  C12  125.60  3.000
 3E8  C13  N11  C12  119.81  3.000
 3E8  H23  C10  C12  117.49  3.000
 3E8  H23  C10  C8   121.69  3.000
 3E8  C12  C10  C8   120.80  3.000
 3E8  H25  C13  H24  107.99  3.000
 3E8  H25  C13  C14  111.39  3.000
 3E8  H24  C13  C14  111.11  3.000
 3E8  H25  C13  N11  108.52  3.000
 3E8  H24  C13  N11  106.84  3.000
 3E8  C14  C13  N11  110.82  3.000
 3E8  C13  C14  C16  119.37  3.000
 3E8  C13  C14  C15  121.29  3.000
 3E8  C16  C14  C15  119.32  3.000
 3E8  N21  C20  N22  124.08  3.000
 3E8  N21  C20  C18  117.95  3.000
 3E8  N22  C20  C18  117.97  3.000
 3E8  O26  C25  C24  118.10  3.000
 3E8  C24  C25  C23  115.77  3.000
 3E8  O26  C25  C23  126.14  3.000
 3E8  C20  N21  C23  118.53  3.000
 3E8  H27  C28  H26  107.76  3.000
 3E8  H27  C28  C29  110.36  3.000
 3E8  H26  C28  C29  110.16  3.000
 3E8  H27  C28  O26  110.01  3.000
 3E8  H26  C28  O26  109.95  3.000
 3E8  C29  C28  O26  108.60  3.000
 3E8  H28  C29  C28  108.24  3.000
 3E8  H28  C29  C31  108.64  3.000
 3E8  C28  C29  C31  112.74  3.000
 3E8  H28  C29  C30  108.02  3.000
 3E8  C31  C29  C30  109.33  3.000
 3E8  C28  C29  C30  109.76  3.000
 3E8  C35  N34  C33  111.54  3.000
 3E8  C33  N34  C32  111.42  3.000
 3E8  C35  N34  C32  111.52  3.000
 3E8  H22  C35  H21  107.74  3.000
 3E8  H22  C35  H20  107.64  3.000
 3E8  H21  C35  H20  107.64  3.000
 3E8  H22  C35  N34  110.11  3.000
 3E8  H21  C35  N34  110.07  3.000
 3E8  H20  C35  N34  113.45  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
 3E8  CONST_01  C6   C5   C3   C1      0.00   0.0  0
 3E8  CONST_02  C6   C4   C2   C1      0.00   0.0  0
 3E8  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 3E8  CONST_04  C5   C6   C4   C2      0.00   0.0  0
 3E8  CONST_05  C4   C6   C5   C3      0.00   0.0  0
 3E8  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 3E8  CONST_07  C18  C16  C14  C15     0.00   0.0  0
 3E8  CONST_08  C18  C19  C17  C15     0.00   0.0  0
 3E8  CONST_09  N22  C20  C18  C16   180.00   0.0  0
 3E8  CONST_10  N21  C20  C18  C16     0.00   0.0  0
 3E8  CONST_11  C17  C19  C18  C16     0.00   0.0  0
 3E8  CONST_12  C17  C15  C14  C16     0.00   0.0  0
 3E8  CONST_13  C20  C18  C19  C17   180.00   0.0  0
 3E8  CONST_14  C24  N22  C20  C18   180.00   0.0  0
 3E8  CONST_15  C23  N21  C20  C18   180.00   0.0  0
 3E8  CONST_16  N22  C20  C18  C19     0.00   0.0  0
 3E8  CONST_17  N21  C20  C18  C19   180.00   0.0  0
 3E8  CONST_18  C14  C16  C18  C19     0.00   0.0  0
 3E8  CONST_19  C14  C15  C17  C19     0.00   0.0  0
 3E8  CONST_20  C23  C25  C24  N22     0.00   0.0  0
 3E8  CONST_21  C23  N21  C20  N22     0.00   0.0  0
 3E8  CONST_22  N21  C23  C25  C24     0.00   0.0  0
 3E8  CONST_23  N21  C20  N22  C24     0.00   0.0  0
 3E8  CONST_24  C20  C18  C16  C14   180.00   0.0  0
 3E8  CONST_25  C25  C24  N22  C20     0.00   0.0  0
 3E8  CONST_26  C25  C23  N21  C20     0.00   0.0  0
 3E8  CONST_27  C7   C1   C2   C4    180.00   0.0  0
 3E8  CONST_28  C7   C1   C3   C5    180.00   0.0  0
 3E8  CONST_29  C10  C12  N11  N9      0.00   0.0  0
 3E8  CONST_30  C36  C4   C2   C1    180.00   0.0  0
 3E8  CONST_31  C36  C4   C6   C5    180.00   0.0  0
 3E8  CONST_32  C13  C14  C15  C17   180.00   0.0  0
 3E8  CONST_33  C13  C14  C16  C18   180.00   0.0  0
 3E8  CONST_34  O26  C25  C24  N22   180.00   0.0  0
 3E8  CONST_35  N21  C23  C25  O26   180.00   0.0  0
 3E8  CONST_36  O27  C12  N11  N9    180.00   0.0  0
 3E8  CONST_37  C13  N11  C12  C10   180.00   0.0  0
 3E8  CONST_38  H3   C5   C3   C1    180.00   0.0  0
 3E8  CONST_39  H2   C3   C1   C2    180.00   0.0  0
 3E8  CONST_40  H4   C6   C4   C2    180.00   0.0  0
 3E8  CONST_41  H1   C2   C1   C3    180.00   0.0  0
 3E8  CONST_42  H7   C16  C14  C15   180.00   0.0  0
 3E8  CONST_43  H9   C19  C17  C15   180.00   0.0  0
 3E8  CONST_44  H6   C15  C14  C16   180.00   0.0  0
 3E8  CONST_45  H8   C17  C19  C18   180.00   0.0  0
 3E8  CONST_46  H11  C24  C25  C23   180.00   0.0  0
 3E8  CONST_47  H10  C23  C25  C24   180.00   0.0  0
 3E8  CONST_48  C13  N11  C12  O27     0.00   0.0  0
 3E8  Var_01    N9   C7   C1   C2     30.96  30.0  2
 3E8  Var_02    C33  N34  C32  C30   -58.89  30.0  1
 3E8  Var_03    C32  N34  C33  C31    59.05  30.0  1
 3E8  Var_04    N34  C32  C30  C29    56.47  30.0  1
 3E8  Var_05    N34  C33  C31  C29   -56.64  30.0  1
 3E8  Var_06    C14  C13  N11  C12    92.52  30.0  2
 3E8  Var_07    N11  C13  C14  C15  -102.69  30.0  2
 3E8  Var_08    C29  C28  O26  C25  -173.56  30.0  3
 3E8  Var_09    H20  C35  N34  C32    62.51  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
 3E8  chir_01  C29  C30  C28  C31  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
 3E8  plan-1  C1   0.020
 3E8  plan-1  C2   0.020
 3E8  plan-1  C3   0.020
 3E8  plan-1  C4   0.020
 3E8  plan-1  C5   0.020
 3E8  plan-1  C6   0.020
 3E8  plan-1  C7   0.020
 3E8  plan-1  C36  0.020
 3E8  plan-1  N37  0.020
 3E8  plan-1  H1   0.020
 3E8  plan-1  H2   0.020
 3E8  plan-1  H3   0.020
 3E8  plan-1  H4   0.020
 3E8  plan-2  C15  0.020
 3E8  plan-2  C16  0.020
 3E8  plan-2  C17  0.020
 3E8  plan-2  C18  0.020
 3E8  plan-2  C19  0.020
 3E8  plan-2  C13  0.020
 3E8  plan-2  C14  0.020
 3E8  plan-2  C20  0.020
 3E8  plan-2  H6   0.020
 3E8  plan-2  H7   0.020
 3E8  plan-2  H8   0.020
 3E8  plan-2  H9   0.020
 3E8  plan-3  C18  0.020
 3E8  plan-3  N22  0.020
 3E8  plan-3  C23  0.020
 3E8  plan-3  C24  0.020
 3E8  plan-3  O26  0.020
 3E8  plan-3  C20  0.020
 3E8  plan-3  C25  0.020
 3E8  plan-3  N21  0.020
 3E8  plan-3  H10  0.020
 3E8  plan-3  H11  0.020
 3E8  plan-4  C1   0.020
 3E8  plan-4  C7   0.020
 3E8  plan-4  C8   0.020
 3E8  plan-4  C12  0.020
 3E8  plan-4  N9   0.020
 3E8  plan-4  N11  0.020
 3E8  plan-4  O27  0.020
 3E8  plan-4  C10  0.020
 3E8  plan-4  C13  0.020
 3E8  plan-4  H5   0.020
 3E8  plan-4  H23  0.020

