# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 10:54:19 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4
#
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
 4VM  4VM  1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide  ligand  62  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4VM
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
 4VM  C1   C  CR16  0  -0.184   -9.1942   1.6531   0.4371
 4VM  C2   C  CR66  0   0.091   -8.1529   0.7874   0.0397
 4VM  C3   C  CR16  0  -0.382   -6.8266   1.2291  -0.1721
 4VM  C7   C  CR66  0   0.194   -8.4704  -0.5802  -0.1451
 4VM  C8   C  CR16  0  -0.082  -10.6571  -0.2344   0.4120
 4VM  C10  C  C     0   0.583   -2.6367  -0.7771  -0.2094
 4VM  C11  C  CH1   0  -0.417   -1.7714  -1.3018   0.9340
 4VM  C12  C  CH2   0  -0.447   -1.0457  -0.2002   1.7091
 4VM  C13  C  CH2   0  -0.297    0.0650   0.4410   0.8911
 4VM  C14  C  CH2   0  -0.302    0.4098  -1.6567  -0.3169
 4VM  C15  C  CH2   0  -0.431   -0.7276  -2.3056   0.4576
 4VM  C16  C  CR6   0   0.546    2.3309  -0.2525   0.2410
 4VM  C19  C  CR6   0  -0.026    5.0512   0.1914  -0.1153
 4VM  C20  C  CR16  0  -0.090    4.3931  -0.9752  -0.4793
 4VM  C21  C  CR6   0  -0.123    6.5020   0.3382  -0.3142
 4VM  C22  C  CR16  0  -0.346    7.3922  -0.6627   0.0830
 4VM  C24  C  CR16  0  -0.280    9.2663   0.5851  -0.7273
 4VM  C26  C  CR6   0   0.498    7.0546   1.4520  -0.9314
 4VM  C25  C  CR16  0  -0.393    8.4122   1.5940  -1.1419
 4VM  C23  C  CR6   0   0.083    8.7629  -0.5570  -0.1087
 4VM  O1   O  OH1   0  -0.667   10.5912  -1.9711  -0.6578
 4VM  C18  C  CR16  0  -0.175    4.2472   1.1843   0.4521
 4VM  C17  C  CR16  0  -0.409    2.8995   0.9796   0.6329
 4VM  N3   N  N     0  -0.475    3.0984  -1.1919  -0.3180
 4VM  N2   N  NT    0  -0.500    1.0105  -0.5546   0.4239
 4VM  O    O  O     0  -0.492   -2.5766  -1.2299  -1.3434
 4VM  N1   N  NH1   0  -0.627   -3.4949   0.2033   0.1335
 4VM  C4   C  CR6   0   0.126   -5.8451   0.3560  -0.5562
 4VM  C5   C  CR16  0  -0.286   -6.1709  -1.0112  -0.7399
 4VM  C6   C  CR16  0  -0.279   -7.4427  -1.4680  -0.5425
 4VM  N    N  N     0  -0.430   -9.7191  -1.0673   0.0442
 4VM  C    C  CR16  0  -0.328  -10.4484   1.1442   0.6240
 4VM  H1   H  HCR6  0   0.273   -8.9895   2.7060   0.5884
 4VM  H2   H  HCR6  0   0.259   -6.5981   2.2785  -0.0214
 4VM  H3   H  HCR6  0   0.264  -11.6490  -0.6499   0.5571
 4VM  H4   H  HCH2  0   0.271   -4.3749   1.9064  -0.6559
 4VM  H5   H  HCH2  0   0.269   -4.1132   0.5972  -1.7945
 4VM  H6   H  HCH1  0   0.291   -2.4578  -1.8083   1.6226
 4VM  H7   H  HCH2  0   0.248   -1.7174   0.5849   2.0610
 4VM  H8   H  HCH2  0   0.249   -0.6088  -0.6473   2.6055
 4VM  H9   H  HCH2  0   0.227   -0.3584   1.0006   0.0448
 4VM  H10  H  HCH2  0   0.264    0.5656   1.1651   1.5278
 4VM  H11  H  HCH2  0   0.265    1.1769  -2.3973  -0.5190
 4VM  H12  H  HCH2  0   0.227    0.0459  -1.2942  -1.2856
 4VM  H13  H  HCH2  0   0.238   -0.3170  -2.8067   1.3384
 4VM  H14  H  HCH2  0   0.246   -1.1787  -3.0787  -0.1647
 4VM  H15  H  HCR6  0   0.254    4.9481  -1.7829  -0.9481
 4VM  H16  H  HCR6  0   0.259    6.9927  -1.5454   0.5694
 4VM  H17  H  HCR6  0   0.262   10.3306   0.6980  -0.8873
 4VM  H18  H  HCH2  0   0.220   10.2235  -1.2779   1.2622
 4VM  H19  H  HCH2  0   0.212    9.0988  -2.5045   0.6948
 4VM  H20  H  HCR6  0   0.277    8.7941   2.4815  -1.6294
 4VM  H21  H  HOH1  0   0.458   11.3090  -2.4799  -0.2703
 4VM  H22  H  HCR6  0   0.260    4.6760   2.1242   0.7746
 4VM  H23  H  HCR6  0   0.270    2.3121   1.7731   1.0684
 4VM  H24  H  HNH1  0   0.401   -3.5531   0.4811   1.0997
 4VM  H25  H  HCR6  0   0.259   -5.3964  -1.7018  -1.0516
 4VM  H26  H  HCR6  0   0.260   -7.6883  -2.5122  -0.6885
 4VM  H27  H  HCR6  0   0.272  -11.2747   1.7719   0.9274
 4VM  C9   C  CH2   0  -0.383   -4.4303   0.8234  -0.7769
 4VM  C27  C  CH2   0  -0.214    9.6897  -1.6376   0.3737
 4VM  F    F  F     0  -0.309    6.2371   2.4272  -1.3644

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
 4VM  C9   C4   single    1.506  0.020  1.506
 4VM  C9   N1   single    1.445  0.020  1.445
 4VM  C4   C3   aromatic  1.369  0.020  1.369
 4VM  C4   C5   aromatic  1.417  0.020  1.417
 4VM  C3   C2   aromatic  1.414  0.020  1.414
 4VM  C5   C6   aromatic  1.366  0.020  1.366
 4VM  O    C10  double    1.223  0.020  1.223
 4VM  C6   C7   aromatic  1.415  0.020  1.415
 4VM  C2   C1   aromatic  1.411  0.020  1.411
 4VM  C2   C7   aromatic  1.416  0.020  1.416
 4VM  C1   C    aromatic  1.366  0.020  1.366
 4VM  C7   N    aromatic  1.354  0.020  1.354
 4VM  C    C8   aromatic  1.410  0.020  1.410
 4VM  N    C8   aromatic  1.307  0.020  1.307
 4VM  N1   C10  single    1.347  0.020  1.347
 4VM  C10  C11  single    1.527  0.020  1.527
 4VM  C11  C15  single    1.524  0.020  1.524
 4VM  C11  C12  single    1.530  0.020  1.530
 4VM  C15  C14  single    1.521  0.020  1.521
 4VM  C12  C13  single    1.521  0.020  1.521
 4VM  C27  O1   single    1.410  0.020  1.410
 4VM  C27  C23  single    1.503  0.020  1.503
 4VM  C22  C23  aromatic  1.388  0.020  1.388
 4VM  C22  C21  aromatic  1.397  0.020  1.397
 4VM  C14  N2   single    1.457  0.020  1.457
 4VM  C23  C24  aromatic  1.393  0.020  1.393
 4VM  N3   C20  aromatic  1.323  0.020  1.323
 4VM  N3   C16  aromatic  1.336  0.020  1.336
 4VM  C20  C19  aromatic  1.388  0.020  1.388
 4VM  N2   C13  single    1.450  0.020  1.450
 4VM  N2   C16  single    1.367  0.020  1.367
 4VM  C16  C17  aromatic  1.412  0.020  1.412
 4VM  C19  C21  single    1.472  0.020  1.472
 4VM  C19  C18  aromatic  1.398  0.020  1.398
 4VM  C17  C18  aromatic  1.375  0.020  1.375
 4VM  C21  C26  aromatic  1.388  0.020  1.388
 4VM  C24  C25  aromatic  1.385  0.020  1.385
 4VM  C26  C25  aromatic  1.381  0.020  1.381
 4VM  C26  F    single    1.344  0.020  1.344
 4VM  C1   H1   single    0.930  0.020  1.080
 4VM  C3   H2   single    0.930  0.020  1.080
 4VM  C8   H3   single    0.930  0.020  1.080
 4VM  C9   H4   single    0.970  0.020  1.090
 4VM  C9   H5   single    0.970  0.020  1.090
 4VM  C11  H6   single    0.970  0.020  1.090
 4VM  C12  H7   single    0.970  0.020  1.090
 4VM  C12  H8   single    0.970  0.020  1.090
 4VM  C13  H9   single    0.970  0.020  1.090
 4VM  C13  H10  single    0.970  0.020  1.090
 4VM  C14  H11  single    0.970  0.020  1.090
 4VM  C14  H12  single    0.970  0.020  1.090
 4VM  C15  H13  single    0.970  0.020  1.090
 4VM  C15  H14  single    0.970  0.020  1.090
 4VM  C20  H15  single    0.930  0.020  1.080
 4VM  C22  H16  single    0.930  0.020  1.080
 4VM  C24  H17  single    0.930  0.020  1.080
 4VM  C27  H18  single    0.970  0.020  1.090
 4VM  C27  H19  single    0.970  0.020  1.090
 4VM  C25  H20  single    0.930  0.020  1.080
 4VM  O1   H21  single    0.850  0.020  0.980
 4VM  C18  H22  single    0.930  0.020  1.080
 4VM  C17  H23  single    0.930  0.020  1.080
 4VM  N1   H24  single    0.860  0.020  1.020
 4VM  C5   H25  single    0.930  0.020  1.080
 4VM  C6   H26  single    0.930  0.020  1.080
 4VM  C    H27  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
 4VM  H1   C1   C    121.09  3.000
 4VM  H1   C1   C2   119.74  3.000
 4VM  C    C1   C2   119.16  3.000
 4VM  C7   C2   C3   119.51  3.000
 4VM  C7   C2   C1   117.63  3.000
 4VM  C3   C2   C1   122.87  3.000
 4VM  H2   C3   C4   120.34  3.000
 4VM  H2   C3   C2   118.63  3.000
 4VM  C4   C3   C2   121.03  3.000
 4VM  N    C7   C6   118.91  3.000
 4VM  N    C7   C2   122.42  3.000
 4VM  C6   C7   C2   118.67  3.000
 4VM  H3   C8   C    119.31  3.000
 4VM  H3   C8   N    116.71  3.000
 4VM  C    C8   N    123.98  3.000
 4VM  N1   C10  O    122.47  3.000
 4VM  N1   C10  C11  114.86  3.000
 4VM  O    C10  C11  122.65  3.000
 4VM  H6   C11  C15  108.71  3.000
 4VM  H6   C11  C12  108.14  3.000
 4VM  C15  C11  C12  107.92  3.000
 4VM  H6   C11  C10  105.92  3.000
 4VM  C12  C11  C10  113.62  3.000
 4VM  C15  C11  C10  112.35  3.000
 4VM  H8   C12  H7   106.01  3.000
 4VM  H8   C12  C13  108.76  3.000
 4VM  H7   C12  C13  108.63  3.000
 4VM  H8   C12  C11  108.09  3.000
 4VM  H7   C12  C11  112.92  3.000
 4VM  C13  C12  C11  112.17  3.000
 4VM  H10  C13  H9   106.81  3.000
 4VM  H10  C13  N2   110.24  3.000
 4VM  H9   C13  N2   110.64  3.000
 4VM  H10  C13  C12  107.59  3.000
 4VM  H9   C13  C12  110.32  3.000
 4VM  N2   C13  C12  111.10  3.000
 4VM  H12  C14  H11  107.20  3.000
 4VM  H12  C14  N2   109.62  3.000
 4VM  H11  C14  N2   108.63  3.000
 4VM  H12  C14  C15  110.04  3.000
 4VM  H11  C14  C15  109.40  3.000
 4VM  N2   C14  C15  111.84  3.000
 4VM  H14  C15  H13  106.87  3.000
 4VM  H14  C15  C14  108.74  3.000
 4VM  H13  C15  C14  108.96  3.000
 4VM  H14  C15  C11  111.22  3.000
 4VM  H13  C15  C11  107.88  3.000
 4VM  C14  C15  C11  112.96  3.000
 4VM  N2   C16  N3   117.11  3.000
 4VM  N2   C16  C17  122.99  3.000
 4VM  N3   C16  C17  119.90  3.000
 4VM  C18  C19  C21  123.44  3.000
 4VM  C18  C19  C20  115.51  3.000
 4VM  C21  C19  C20  121.05  3.000
 4VM  H15  C20  N3   115.53  3.000
 4VM  H15  C20  C19  119.72  3.000
 4VM  N3   C20  C19  124.74  3.000
 4VM  C26  C21  C22  116.59  3.000
 4VM  C26  C21  C19  122.18  3.000
 4VM  C22  C21  C19  121.22  3.000
 4VM  H16  C22  C23  119.20  3.000
 4VM  H16  C22  C21  118.43  3.000
 4VM  C23  C22  C21  122.37  3.000
 4VM  H17  C24  C23  120.44  3.000
 4VM  H17  C24  C25  119.09  3.000
 4VM  C23  C24  C25  120.47  3.000
 4VM  C25  C26  F    118.30  3.000
 4VM  F    C26  C21  118.90  3.000
 4VM  C25  C26  C21  122.79  3.000
 4VM  H20  C25  C26  119.99  3.000
 4VM  H20  C25  C24  120.96  3.000
 4VM  C26  C25  C24  119.05  3.000
 4VM  C27  C23  C24  120.60  3.000
 4VM  C24  C23  C22  118.73  3.000
 4VM  C27  C23  C22  120.65  3.000
 4VM  H21  O1   C27  107.92  3.000
 4VM  H22  C18  C17  118.58  3.000
 4VM  H22  C18  C19  120.65  3.000
 4VM  C17  C18  C19  120.75  3.000
 4VM  H23  C17  C18  118.50  3.000
 4VM  H23  C17  C16  122.30  3.000
 4VM  C18  C17  C16  119.20  3.000
 4VM  C20  N3   C16  119.89  3.000
 4VM  C16  N2   C14  119.82  3.000
 4VM  C16  N2   C13  121.41  3.000
 4VM  C14  N2   C13  114.47  3.000
 4VM  H24  N1   C10  118.80  3.000
 4VM  H24  N1   C9   116.66  3.000
 4VM  C10  N1   C9   124.35  3.000
 4VM  C5   C4   C9   119.75  3.000
 4VM  C5   C4   C3   119.14  3.000
 4VM  C9   C4   C3   121.11  3.000
 4VM  H25  C5   C6   119.61  3.000
 4VM  H25  C5   C4   119.20  3.000
 4VM  C6   C5   C4   121.19  3.000
 4VM  H26  C6   C5   120.95  3.000
 4VM  H26  C6   C7   118.57  3.000
 4VM  C5   C6   C7   120.47  3.000
 4VM  C8   N    C7   118.16  3.000
 4VM  H27  C    C8   119.77  3.000
 4VM  H27  C    C1   121.58  3.000
 4VM  C8   C    C1   118.65  3.000
 4VM  H5   C9   H4   107.14  3.000
 4VM  H5   C9   C4   110.23  3.000
 4VM  H4   C9   C4   109.84  3.000
 4VM  H5   C9   N1   108.12  3.000
 4VM  H4   C9   N1   108.85  3.000
 4VM  C4   C9   N1   112.49  3.000
 4VM  H19  C27  H18  106.50  3.000
 4VM  H19  C27  O1   111.81  3.000
 4VM  H18  C27  O1   111.03  3.000
 4VM  H19  C27  C23  109.26  3.000
 4VM  H18  C27  C23  108.92  3.000
 4VM  O1   C27  C23  109.24  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
 4VM  CONST_01  C4   C3   C2   C1    180.00   0.0  0
 4VM  CONST_02  C6   C7   C2   C1    180.00   0.0  0
 4VM  CONST_03  N    C7   C2   C1      0.00   0.0  0
 4VM  CONST_04  N    C8   C    C1      0.00   0.0  0
 4VM  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 4VM  CONST_06  C8   C    C1   C2      0.00   0.0  0
 4VM  CONST_07  C5   C6   C7   C2      0.00   0.0  0
 4VM  CONST_08  C8   N    C7   C2      0.00   0.0  0
 4VM  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 4VM  CONST_10  C    C1   C2   C3    180.00   0.0  0
 4VM  CONST_11  C6   C7   C2   C3      0.00   0.0  0
 4VM  CONST_12  N    C7   C2   C3    180.00   0.0  0
 4VM  CONST_13  C4   C5   C6   C7      0.00   0.0  0
 4VM  CONST_14  C4   C3   C2   C7      0.00   0.0  0
 4VM  CONST_15  C    C1   C2   C7      0.00   0.0  0
 4VM  CONST_16  C    C8   N    C7      0.00   0.0  0
 4VM  CONST_17  C6   C7   N    C8    180.00   0.0  0
 4VM  CONST_18  C19  C20  N3   C16     0.00   0.0  0
 4VM  CONST_19  C19  C18  C17  C16     0.00   0.0  0
 4VM  CONST_20  C23  C22  C21  C19   180.00   0.0  0
 4VM  CONST_21  C25  C26  C21  C19   180.00   0.0  0
 4VM  CONST_22  C17  C16  N3   C20     0.00   0.0  0
 4VM  CONST_25  C17  C18  C19  C20     0.00   0.0  0
 4VM  CONST_26  C24  C23  C22  C21     0.00   0.0  0
 4VM  CONST_27  N3   C20  C19  C21   180.00   0.0  0
 4VM  CONST_28  C17  C18  C19  C21   180.00   0.0  0
 4VM  CONST_29  C24  C25  C26  C21     0.00   0.0  0
 4VM  CONST_30  C25  C24  C23  C22     0.00   0.0  0
 4VM  CONST_32  C25  C26  C21  C22     0.00   0.0  0
 4VM  CONST_33  C23  C22  C21  C26     0.00   0.0  0
 4VM  CONST_35  C23  C24  C25  C26     0.00   0.0  0
 4VM  CONST_36  N3   C20  C19  C18     0.00   0.0  0
 4VM  CONST_37  N3   C16  C17  C18     0.00   0.0  0
 4VM  CONST_38  N    C7   C6   C5    180.00   0.0  0
 4VM  CONST_39  N2   C16  N3   C20   180.00   0.0  0
 4VM  CONST_40  N2   C16  C17  C18   180.00   0.0  0
 4VM  CONST_41  C9   C4   C3   C2    180.00   0.0  0
 4VM  CONST_42  C6   C5   C4   C9    180.00   0.0  0
 4VM  CONST_43  F    C26  C21  C19     0.00   0.0  0
 4VM  CONST_44  C27  C23  C22  C21   180.00   0.0  0
 4VM  CONST_45  F    C26  C21  C22   180.00   0.0  0
 4VM  CONST_46  F    C26  C25  C24   180.00   0.0  0
 4VM  CONST_47  C25  C24  C23  C27   180.00   0.0  0
 4VM  CONST_48  H2   C3   C2   C1      0.00   0.0  0
 4VM  CONST_49  H3   C8   C    C1    180.00   0.0  0
 4VM  CONST_50  H27  C    C1   C2    180.00   0.0  0
 4VM  CONST_51  H26  C6   C7   C2    180.00   0.0  0
 4VM  CONST_52  H25  C5   C4   C3    180.00   0.0  0
 4VM  CONST_53  H1   C1   C2   C3      0.00   0.0  0
 4VM  CONST_54  H15  C20  N3   C16   180.00   0.0  0
 4VM  CONST_55  H22  C18  C17  C16   180.00   0.0  0
 4VM  CONST_56  H16  C22  C21  C19     0.00   0.0  0
 4VM  CONST_57  H23  C17  C18  C19   180.00   0.0  0
 4VM  CONST_58  H20  C25  C26  C21   180.00   0.0  0
 4VM  CONST_59  H17  C24  C23  C22   180.00   0.0  0
 4VM  CONST_60  C11  C10  N1   C9    180.00   0.0  0
 4VM  CONST_61  H24  N1   C10  C11     0.00   0.0  0
 4VM  CONST_62  O    C10  N1   C9      0.00   0.0  0
 4VM  Var_01    N2   C14  C15  C11    52.56  30.0  1
 4VM  Var_02    N2   C13  C12  C11   -55.92  30.0  1
 4VM  Var_03    C14  N2   C13  C12    54.31  30.0  1
 4VM  Var_04    C15  C14  N2   C13   -52.65  30.0  1
 4VM  Var_05    N3   C16  N2   C13  -173.45  30.0  2
 4VM  Var_06    N1   C9   C4   C3    117.35  30.0  2
 4VM  Var_07    O1   C27  C23  C22   132.28  30.0  2
 4VM  Var_08    C4   C9   N1   C10   104.73  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
 4VM  chir_01  C11  C10  C15  C12  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
 4VM  plan-1  C19  0.020
 4VM  plan-1  C21  0.020
 4VM  plan-1  C22  0.020
 4VM  plan-1  C24  0.020
 4VM  plan-1  C26  0.020
 4VM  plan-1  C25  0.020
 4VM  plan-1  C23  0.020
 4VM  plan-1  H16  0.020
 4VM  plan-1  H17  0.020
 4VM  plan-1  H20  0.020
 4VM  plan-1  C27  0.020
 4VM  plan-1  F    0.020
 4VM  plan-2  C16  0.020
 4VM  plan-2  C19  0.020
 4VM  plan-2  C20  0.020
 4VM  plan-2  C21  0.020
 4VM  plan-2  C18  0.020
 4VM  plan-2  C17  0.020
 4VM  plan-2  N3   0.020
 4VM  plan-2  N2   0.020
 4VM  plan-2  H15  0.020
 4VM  plan-2  H22  0.020
 4VM  plan-2  H23  0.020
 4VM  plan-3  C1   0.020
 4VM  plan-3  C2   0.020
 4VM  plan-3  C3   0.020
 4VM  plan-3  C7   0.020
 4VM  plan-3  C8   0.020
 4VM  plan-3  C4   0.020
 4VM  plan-3  C5   0.020
 4VM  plan-3  C6   0.020
 4VM  plan-3  N    0.020
 4VM  plan-3  C    0.020
 4VM  plan-3  H1   0.020
 4VM  plan-3  H2   0.020
 4VM  plan-3  H3   0.020
 4VM  plan-3  H25  0.020
 4VM  plan-3  H26  0.020
 4VM  plan-3  H27  0.020
 4VM  plan-3  C9   0.020
 4VM  plan-4  C10  0.020
 4VM  plan-4  C11  0.020
 4VM  plan-4  O    0.020
 4VM  plan-4  N1   0.020
 4VM  plan-4  H24  0.020
 4VM  plan-4  C9   0.020

