# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:58:41 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
#
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
 OJ1  OJ1  1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one  ligand  59  35  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OJ1
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
 OJ1  C01   C   CH3   0  -0.649   9.0458   0.4563   0.2445
 OJ1  C02   C   CH2   0  -0.598   7.6956   0.2803  -0.4287
 OJ1  C03   C   C     0   0.567   6.5734   0.9971   0.2997
 OJ1  O04   O   O     0  -0.503   6.7882   1.6129   1.3354
 OJ1  N05   N   NT    0  -0.464   5.3350   0.9310  -0.2439
 OJ1  C06   C   CH2   0  -0.323   4.9692   0.1955  -1.4378
 OJ1  C07   C   CH2   0  -0.285   3.9218  -0.8621  -1.1211
 OJ1  N08   N   NT    0  -0.511   2.7705  -0.2192  -0.5076
 OJ1  C09   C   CH2   0  -0.335   3.1490   0.4830   0.7194
 OJ1  C10   C   CH2   0  -0.310   4.1934   1.5394   0.4109
 OJ1  C11   C   CR6   0   0.428   1.5873  -0.9328  -0.4807
 OJ1  N12   N   N     0  -0.316   1.6364  -2.2272  -0.6381
 OJ1  N13   N   N     0  -0.270   0.5246  -2.9692  -0.6430
 OJ1  C14   C   CR6   0   0.140  -0.6449  -2.4415  -0.4167
 OJ1  C15   C   CR6   0   0.048  -1.7832  -3.3854  -0.3903
 OJ1  C16   C   CR16  0  -0.296  -2.9054  -3.1904  -1.1951
 OJ1  C17   C   CR16  0  -0.241  -3.9467  -4.1075  -1.1818
 OJ1  C18   C   CR16  0  -0.257  -3.8793  -5.2265  -0.3627
 OJ1  C19   C   CR16  0  -0.243  -2.7614  -5.4303   0.4364
 OJ1  C20   C   CR16  0  -0.281  -1.7163  -4.5186   0.4182
 OJ1  C21   C   CR66  0   0.126  -0.8115  -1.0342  -0.2239
 OJ1  C22   C   CR16  0  -0.406  -2.0468  -0.4131   0.0309
 OJ1  C23   C   CR6   0   0.234  -2.1598   0.9544   0.0991
 OJ1  C24   C   CR6   0  -0.101  -1.0011   1.7313  -0.1188
 OJ1  CL25  CL  CL    0  -0.098  -1.1358   3.4494  -0.1565
 OJ1  C26   C   CR16  0  -0.246   0.2260   1.1581  -0.3206
 OJ1  C27   C   CR66  0   0.047   0.3406  -0.2407  -0.3276
 OJ1  C28   C   CR6   0  -0.308  -3.4686   1.5829   0.3642
 OJ1  C29   C   CR6   0   0.381  -3.7198   2.2441   1.5713
 OJ1  O30   O   OH1   0  -0.611  -2.7195   2.2699   2.4628
 OJ1  C31   C   CR16  0  -0.393  -4.9616   2.8265   1.8078
 OJ1  C32   C   CR16  0  -0.231  -5.9538   2.7470   0.8433
 OJ1  C33   C   CR16  0  -0.435  -5.7356   2.0937  -0.3611
 OJ1  C34   C   CR6   0   0.554  -4.4934   1.5276  -0.5663
 OJ1  F35   F   F     0  -0.301  -4.2535   0.8958  -1.7239
 OJ1  H1    H   HCH3  0   0.227   9.0444   0.0667   1.2614
 OJ1  H2    H   HCH3  0   0.231   9.8080  -0.0842  -0.3160
 OJ1  H3    H   HCH3  0   0.227   9.3446   1.5030   0.2857
 OJ1  H4    H   HCH2  0   0.267   7.7476   0.6394  -1.4600
 OJ1  H5    H   HCH2  0   0.265   7.4555  -0.7846  -0.4984
 OJ1  H6    H   HCH2  0   0.250   4.5620   0.8936  -2.1759
 OJ1  H7    H   HCH2  0   0.280   5.8336  -0.2828  -1.8873
 OJ1  H8    H   HCH2  0   0.262   3.6151  -1.3464  -2.0473
 OJ1  H9    H   HCH2  0   0.228   4.3570  -1.6309  -0.4697
 OJ1  H10   H   HCH2  0   0.275   2.2826   0.9522   1.1808
 OJ1  H11   H   HCH2  0   0.250   3.5585  -0.2297   1.4482
 OJ1  H12   H   HCH2  0   0.271   4.5107   2.0233   1.3301
 OJ1  H13   H   HCH2  0   0.248   3.7634   2.3044  -0.2444
 OJ1  H14   H   HCR6  0   0.269  -2.9603  -2.3293  -1.8498
 OJ1  H15   H   HCR6  0   0.262  -4.8084  -3.9485  -1.8168
 OJ1  H16   H   HCR6  0   0.262  -4.6940  -5.9384  -0.3483
 OJ1  H17   H   HCR6  0   0.261  -2.7029  -6.3017   1.0753
 OJ1  H18   H   HCR6  0   0.257  -0.8473  -4.6798   1.0432
 OJ1  H19   H   HCR6  0   0.281  -2.9285  -1.0180   0.1911
 OJ1  H20   H   HCR6  0   0.298   1.0920   1.7786  -0.5018
 OJ1  H21   H   HOH1  0   0.482  -2.9856   2.7507   3.2552
 OJ1  H22   H   HCR6  0   0.279  -5.1532   3.3368   2.7441
 OJ1  H23   H   HCR6  0   0.276  -6.9162   3.2021   1.0349
 OJ1  H24   H   HCR6  0   0.280  -6.5044   2.0274  -1.1181

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
 OJ1  O04   C03  double    1.224  0.020  1.224
 OJ1  C01   C02  single    1.519  0.020  1.519
 OJ1  C03   C02  single    1.518  0.020  1.518
 OJ1  C03   N05  single    1.354  0.020  1.354
 OJ1  C06   N05  single    1.449  0.020  1.449
 OJ1  C06   C07  single    1.522  0.020  1.522
 OJ1  N05   C10  single    1.450  0.020  1.450
 OJ1  C07   N08  single    1.454  0.020  1.454
 OJ1  C10   C09  single    1.517  0.020  1.517
 OJ1  CL25  C24  single    1.724  0.020  1.724
 OJ1  F35   C34  single    1.340  0.020  1.340
 OJ1  N08   C09  single    1.464  0.020  1.464
 OJ1  N08   C11  single    1.382  0.020  1.382
 OJ1  C26   C24  aromatic  1.369  0.020  1.369
 OJ1  C26   C27  aromatic  1.403  0.020  1.403
 OJ1  C24   C23  aromatic  1.412  0.020  1.412
 OJ1  C34   C33  aromatic  1.380  0.020  1.380
 OJ1  C34   C28  aromatic  1.385  0.020  1.385
 OJ1  C11   C27  aromatic  1.434  0.020  1.434
 OJ1  C11   N12  aromatic  1.305  0.020  1.305
 OJ1  C33   C32  aromatic  1.387  0.020  1.387
 OJ1  C27   C21  aromatic  1.403  0.020  1.403
 OJ1  C23   C28  single    1.476  0.020  1.476
 OJ1  C23   C22  aromatic  1.374  0.020  1.374
 OJ1  N12   N13  aromatic  1.337  0.020  1.337
 OJ1  C28   C29  aromatic  1.399  0.020  1.399
 OJ1  C21   C22  aromatic  1.406  0.020  1.406
 OJ1  C21   C14  aromatic  1.430  0.020  1.430
 OJ1  C32   C31  aromatic  1.386  0.020  1.386
 OJ1  N13   C14  aromatic  1.303  0.020  1.303
 OJ1  C14   C15  single    1.479  0.020  1.479
 OJ1  C29   C31  aromatic  1.392  0.020  1.392
 OJ1  C29   O30  single    1.340  0.020  1.340
 OJ1  C20   C15  aromatic  1.394  0.020  1.394
 OJ1  C20   C19  aromatic  1.387  0.020  1.387
 OJ1  C15   C16  aromatic  1.395  0.020  1.395
 OJ1  C19   C18  aromatic  1.389  0.020  1.389
 OJ1  C16   C17  aromatic  1.388  0.020  1.388
 OJ1  C18   C17  aromatic  1.388  0.020  1.388
 OJ1  C01   H1   single    0.970  0.020  1.090
 OJ1  C01   H2   single    0.970  0.020  1.090
 OJ1  C01   H3   single    0.970  0.020  1.090
 OJ1  C02   H4   single    0.970  0.020  1.090
 OJ1  C02   H5   single    0.970  0.020  1.090
 OJ1  C06   H6   single    0.970  0.020  1.090
 OJ1  C06   H7   single    0.970  0.020  1.090
 OJ1  C07   H8   single    0.970  0.020  1.090
 OJ1  C07   H9   single    0.970  0.020  1.090
 OJ1  C09   H10  single    0.970  0.020  1.090
 OJ1  C09   H11  single    0.970  0.020  1.090
 OJ1  C10   H12  single    0.970  0.020  1.090
 OJ1  C10   H13  single    0.970  0.020  1.090
 OJ1  C16   H14  single    0.930  0.020  1.080
 OJ1  C17   H15  single    0.930  0.020  1.080
 OJ1  C18   H16  single    0.930  0.020  1.080
 OJ1  C19   H17  single    0.930  0.020  1.080
 OJ1  C20   H18  single    0.930  0.020  1.080
 OJ1  C22   H19  single    0.930  0.020  1.080
 OJ1  C26   H20  single    0.930  0.020  1.080
 OJ1  O30   H21  single    0.850  0.020  0.980
 OJ1  C31   H22  single    0.930  0.020  1.080
 OJ1  C32   H23  single    0.930  0.020  1.080
 OJ1  C33   H24  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
 OJ1  H3    C01  H2    107.71  3.000
 OJ1  H3    C01  H1    107.99  3.000
 OJ1  H2    C01  H1    107.68  3.000
 OJ1  H3    C01  C02   111.83  3.000
 OJ1  H2    C01  C02   109.65  3.000
 OJ1  H1    C01  C02   111.80  3.000
 OJ1  H5    C02  H4    105.66  3.000
 OJ1  H5    C02  C03   109.16  3.000
 OJ1  H4    C02  C03   109.44  3.000
 OJ1  H5    C02  C01   109.64  3.000
 OJ1  H4    C02  C01   109.74  3.000
 OJ1  C03   C02  C01   112.94  3.000
 OJ1  N05   C03  O04   121.65  3.000
 OJ1  N05   C03  C02   117.42  3.000
 OJ1  O04   C03  C02   120.93  3.000
 OJ1  C10   N05  C06   112.72  3.000
 OJ1  C10   N05  C03   121.22  3.000
 OJ1  C06   N05  C03   125.90  3.000
 OJ1  H7    C06  H6    107.34  3.000
 OJ1  H7    C06  C07   109.15  3.000
 OJ1  H6    C06  C07   109.12  3.000
 OJ1  H7    C06  N05   111.33  3.000
 OJ1  H6    C06  N05   109.01  3.000
 OJ1  C07   C06  N05   110.79  3.000
 OJ1  H9    C07  H8    107.75  3.000
 OJ1  H9    C07  N08   111.91  3.000
 OJ1  H8    C07  N08   109.41  3.000
 OJ1  H9    C07  C06   109.72  3.000
 OJ1  H8    C07  C06   109.02  3.000
 OJ1  N08   C07  C06   108.99  3.000
 OJ1  C11   N08  C09   116.93  3.000
 OJ1  C11   N08  C07   117.24  3.000
 OJ1  C09   N08  C07   111.17  3.000
 OJ1  H11   C09  H10   107.18  3.000
 OJ1  H11   C09  C10   109.27  3.000
 OJ1  H10   C09  C10   109.52  3.000
 OJ1  H11   C09  N08   109.96  3.000
 OJ1  H10   C09  N08   110.89  3.000
 OJ1  C10   C09  N08   109.97  3.000
 OJ1  H13   C10  H12   108.05  3.000
 OJ1  H13   C10  C09   109.74  3.000
 OJ1  H12   C10  C09   109.82  3.000
 OJ1  H13   C10  N05   109.39  3.000
 OJ1  H12   C10  N05   109.83  3.000
 OJ1  C09   C10  N05   109.98  3.000
 OJ1  C27   C11  N12   121.62  3.000
 OJ1  N12   C11  N08   118.54  3.000
 OJ1  C27   C11  N08   119.81  3.000
 OJ1  N13   N12  C11   121.32  3.000
 OJ1  C14   N13  N12   121.41  3.000
 OJ1  C21   C14  C15   122.41  3.000
 OJ1  C15   C14  N13   115.82  3.000
 OJ1  C21   C14  N13   121.77  3.000
 OJ1  C20   C15  C16   119.15  3.000
 OJ1  C16   C15  C14   121.32  3.000
 OJ1  C20   C15  C14   119.50  3.000
 OJ1  H14   C16  C17   119.55  3.000
 OJ1  H14   C16  C15   120.05  3.000
 OJ1  C17   C16  C15   120.39  3.000
 OJ1  H15   C17  C18   120.22  3.000
 OJ1  H15   C17  C16   119.66  3.000
 OJ1  C18   C17  C16   120.12  3.000
 OJ1  H16   C18  C19   120.12  3.000
 OJ1  H16   C18  C17   120.10  3.000
 OJ1  C19   C18  C17   119.78  3.000
 OJ1  H17   C19  C20   119.76  3.000
 OJ1  H17   C19  C18   120.08  3.000
 OJ1  C20   C19  C18   120.16  3.000
 OJ1  H18   C20  C19   119.96  3.000
 OJ1  H18   C20  C15   119.64  3.000
 OJ1  C19   C20  C15   120.39  3.000
 OJ1  C27   C21  C22   119.02  3.000
 OJ1  C22   C21  C14   124.16  3.000
 OJ1  C27   C21  C14   116.81  3.000
 OJ1  H19   C22  C23   118.84  3.000
 OJ1  H19   C22  C21   119.75  3.000
 OJ1  C23   C22  C21   121.40  3.000
 OJ1  C28   C23  C24   121.41  3.000
 OJ1  C28   C23  C22   120.38  3.000
 OJ1  C24   C23  C22   118.20  3.000
 OJ1  C26   C24  CL25  118.95  3.000
 OJ1  C26   C24  C23   121.86  3.000
 OJ1  CL25  C24  C23   119.18  3.000
 OJ1  H20   C26  C27   120.40  3.000
 OJ1  H20   C26  C24   120.16  3.000
 OJ1  C27   C26  C24   119.42  3.000
 OJ1  C26   C27  C21   119.76  3.000
 OJ1  C21   C27  C11   116.67  3.000
 OJ1  C26   C27  C11   123.54  3.000
 OJ1  C34   C28  C29   117.75  3.000
 OJ1  C29   C28  C23   121.03  3.000
 OJ1  C34   C28  C23   121.22  3.000
 OJ1  C31   C29  O30   123.01  3.000
 OJ1  O30   C29  C28   116.68  3.000
 OJ1  C31   C29  C28   120.30  3.000
 OJ1  H21   O30  C29   110.50  3.000
 OJ1  H22   C31  C32   120.12  3.000
 OJ1  H22   C31  C29   120.11  3.000
 OJ1  C32   C31  C29   119.76  3.000
 OJ1  H23   C32  C33   119.46  3.000
 OJ1  H23   C32  C31   119.31  3.000
 OJ1  C33   C32  C31   121.23  3.000
 OJ1  H24   C33  C34   120.71  3.000
 OJ1  H24   C33  C32   121.66  3.000
 OJ1  C34   C33  C32   117.63  3.000
 OJ1  F35   C34  C33   118.87  3.000
 OJ1  C33   C34  C28   123.33  3.000
 OJ1  F35   C34  C28   117.81  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
 OJ1  CONST_01  C24   C26  C27  C11    180.00   0.0  0
 OJ1  CONST_02  C22   C21  C27  C11    180.00   0.0  0
 OJ1  CONST_03  C14   C21  C27  C11      0.00   0.0  0
 OJ1  CONST_04  C14   N13  N12  C11      0.00   0.0  0
 OJ1  CONST_05  C26   C27  C11  N12    180.00   0.0  0
 OJ1  CONST_06  C21   C27  C11  N12      0.00   0.0  0
 OJ1  CONST_07  C21   C14  N13  N12      0.00   0.0  0
 OJ1  CONST_08  C15   C14  N13  N12    180.00   0.0  0
 OJ1  CONST_09  C27   C11  N12  N13      0.00   0.0  0
 OJ1  CONST_10  C27   C21  C14  N13      0.00   0.0  0
 OJ1  CONST_11  C22   C21  C14  N13    180.00   0.0  0
 OJ1  CONST_14  C26   C27  C21  C14    180.00   0.0  0
 OJ1  CONST_15  C23   C22  C21  C14    180.00   0.0  0
 OJ1  CONST_16  C19   C20  C15  C14    180.00   0.0  0
 OJ1  CONST_17  C17   C16  C15  C14    180.00   0.0  0
 OJ1  CONST_18  C27   C21  C14  C15    180.00   0.0  0
 OJ1  CONST_19  C22   C21  C14  C15      0.00   0.0  0
 OJ1  CONST_20  C18   C19  C20  C15      0.00   0.0  0
 OJ1  CONST_21  C18   C17  C16  C15      0.00   0.0  0
 OJ1  CONST_23  C19   C20  C15  C16      0.00   0.0  0
 OJ1  CONST_24  C19   C18  C17  C16      0.00   0.0  0
 OJ1  CONST_25  C20   C15  C16  C17      0.00   0.0  0
 OJ1  CONST_26  C20   C19  C18  C17      0.00   0.0  0
 OJ1  CONST_28  C24   C26  C27  C21      0.00   0.0  0
 OJ1  CONST_29  C24   C23  C22  C21      0.00   0.0  0
 OJ1  CONST_30  C28   C23  C22  C21    180.00   0.0  0
 OJ1  CONST_31  C26   C24  C23  C22      0.00   0.0  0
 OJ1  CONST_34  C26   C27  C21  C22      0.00   0.0  0
 OJ1  CONST_35  C27   C26  C24  C23      0.00   0.0  0
 OJ1  CONST_36  C33   C34  C28  C23    180.00   0.0  0
 OJ1  CONST_37  C31   C29  C28  C23    180.00   0.0  0
 OJ1  CONST_38  C27   C21  C22  C23      0.00   0.0  0
 OJ1  CONST_41  C28   C23  C24  C26    180.00   0.0  0
 OJ1  CONST_42  C32   C33  C34  C28      0.00   0.0  0
 OJ1  CONST_43  C32   C31  C29  C28      0.00   0.0  0
 OJ1  CONST_44  C33   C34  C28  C29      0.00   0.0  0
 OJ1  CONST_45  C33   C32  C31  C29      0.00   0.0  0
 OJ1  CONST_46  C34   C33  C32  C31      0.00   0.0  0
 OJ1  CONST_47  C34   C28  C29  C31      0.00   0.0  0
 OJ1  CONST_48  C26   C27  C11  N08      0.00   0.0  0
 OJ1  CONST_49  C21   C27  C11  N08    180.00   0.0  0
 OJ1  CONST_50  N13   N12  C11  N08    180.00   0.0  0
 OJ1  CONST_51  CL25  C24  C23  C22    180.00   0.0  0
 OJ1  CONST_52  F35   C34  C28  C23      0.00   0.0  0
 OJ1  CONST_53  O30   C29  C28  C23      0.00   0.0  0
 OJ1  CONST_54  C27   C26  C24  CL25   180.00   0.0  0
 OJ1  CONST_55  C28   C23  C24  CL25     0.00   0.0  0
 OJ1  CONST_56  F35   C34  C28  C29    180.00   0.0  0
 OJ1  CONST_57  C34   C28  C29  O30    180.00   0.0  0
 OJ1  CONST_58  C32   C31  C29  O30    180.00   0.0  0
 OJ1  CONST_59  F35   C34  C33  C32    180.00   0.0  0
 OJ1  CONST_60  H20   C26  C27  C11      0.00   0.0  0
 OJ1  CONST_61  H19   C22  C21  C14      0.00   0.0  0
 OJ1  CONST_62  H18   C20  C15  C14      0.00   0.0  0
 OJ1  CONST_63  H14   C16  C15  C14      0.00   0.0  0
 OJ1  CONST_64  H17   C19  C20  C15    180.00   0.0  0
 OJ1  CONST_65  H15   C17  C16  C15    180.00   0.0  0
 OJ1  CONST_66  H16   C18  C17  C16    180.00   0.0  0
 OJ1  CONST_67  H24   C33  C34  C28    180.00   0.0  0
 OJ1  CONST_68  H22   C31  C29  C28    180.00   0.0  0
 OJ1  CONST_69  H23   C32  C31  C29    180.00   0.0  0
 OJ1  CONST_70  C06   N05  C03  C02      0.00   0.0  0
 OJ1  CONST_71  C10   N05  C03  C02    180.00   0.0  0
 OJ1  CONST_72  C06   N05  C03  O04    180.00   0.0  0
 OJ1  CONST_73  C10   N05  C03  O04      0.00   0.0  0
 OJ1  Var_01    N08   C07  C06  N05     56.53  30.0  1
 OJ1  Var_02    N08   C09  C10  N05    -56.07  30.0  1
 OJ1  Var_03    C09   C10  N05  C06     55.46  30.0  1
 OJ1  Var_04    C09   N08  C07  C06    -58.98  30.0  1
 OJ1  Var_05    C10   N05  C06  C07    -56.07  30.0  1
 OJ1  Var_06    C10   C09  N08  C07     59.39  30.0  1
 OJ1  Var_07    C27   C11  N08  C07   -158.75  30.0  2
 OJ1  Var_08    N05   C03  C02  C01    178.21  30.0  2
 OJ1  Var_09    H1    C01  C02  C03     60.21  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
 OJ1  plan-1  C14   0.020
 OJ1  plan-1  C15   0.020
 OJ1  plan-1  C16   0.020
 OJ1  plan-1  C17   0.020
 OJ1  plan-1  C18   0.020
 OJ1  plan-1  C19   0.020
 OJ1  plan-1  C20   0.020
 OJ1  plan-1  H14   0.020
 OJ1  plan-1  H15   0.020
 OJ1  plan-1  H16   0.020
 OJ1  plan-1  H17   0.020
 OJ1  plan-1  H18   0.020
 OJ1  plan-2  C23   0.020
 OJ1  plan-2  C28   0.020
 OJ1  plan-2  C29   0.020
 OJ1  plan-2  O30   0.020
 OJ1  plan-2  C31   0.020
 OJ1  plan-2  C32   0.020
 OJ1  plan-2  C33   0.020
 OJ1  plan-2  C34   0.020
 OJ1  plan-2  F35   0.020
 OJ1  plan-2  H22   0.020
 OJ1  plan-2  H23   0.020
 OJ1  plan-2  H24   0.020
 OJ1  plan-3  N08   0.020
 OJ1  plan-3  C11   0.020
 OJ1  plan-3  N12   0.020
 OJ1  plan-3  N13   0.020
 OJ1  plan-3  C14   0.020
 OJ1  plan-3  C15   0.020
 OJ1  plan-3  C21   0.020
 OJ1  plan-3  C22   0.020
 OJ1  plan-3  C23   0.020
 OJ1  plan-3  C24   0.020
 OJ1  plan-3  CL25  0.020
 OJ1  plan-3  C26   0.020
 OJ1  plan-3  C27   0.020
 OJ1  plan-3  C28   0.020
 OJ1  plan-3  H19   0.020
 OJ1  plan-3  H20   0.020
 OJ1  plan-4  C02   0.020
 OJ1  plan-4  C03   0.020
 OJ1  plan-4  O04   0.020
 OJ1  plan-4  N05   0.020
 OJ1  plan-4  C06   0.020
 OJ1  plan-4  C10   0.020

