# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 00:38:43 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H]3CCC(F)(F)F)c1OC
#
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
 35I  35I  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  66  39  .  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_35I
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
 35I  O01  O  O     0  -0.474   1.9748  -2.1581  -0.8811
 35I  C02  C  C     0   0.592   1.5541  -1.2950  -0.1259
 35I  N03  N  NT    0  -0.375   2.4222  -0.4045   0.4612
 35I  N04  N  N     0  -0.212   1.9122   0.5505   1.2839
 35I  C05  C  C1    0  -0.102   2.7098   1.1093   2.1091
 35I  C06  C  CR6   0   0.021   4.0972   0.7248   2.2890
 35I  C07  C  CR16  0  -0.299   4.8351   1.1060   3.4074
 35I  C08  C  CR16  0  -0.254   6.1248   0.6278   3.5726
 35I  C09  C  CR16  0  -0.242   6.6719  -0.2352   2.6287
 35I  C10  C  CR16  0  -0.307   5.9373  -0.6135   1.5116
 35I  C11  C  CR6   0   0.168   4.6522  -0.1269   1.3367
 35I  C12  C  CH1   0  -0.223   3.8402  -0.3930   0.1010
 35I  C13  C  CH2   0  -0.433   4.1495   0.6787  -0.9545
 35I  C14  C  CH2   0  -0.662   3.4114   0.4575  -2.2704
 35I  C15  C  CT    0   1.011   3.8160   1.4384  -3.3354
 35I  F16  F  F     0  -0.315   3.5849   2.7121  -2.9771
 35I  F17  F  F     0  -0.315   5.1223   1.3607  -3.6377
 35I  F18  F  F     0  -0.313   3.1456   1.2347  -4.4801
 35I  C19  C  C1    0  -0.417   0.1241  -1.1538   0.2102
 35I  C20  C  C1    0  -0.213  -0.7643  -2.0015  -0.3226
 35I  C21  C  CR6   0   0.083  -2.2077  -1.9705  -0.1017
 35I  C22  C  CR6   0   0.212  -2.9964  -2.9928  -0.6305
 35I  O23  O  O2    0  -0.480  -2.4370  -4.0008  -1.3472
 35I  C24  C  CH3   0  -0.413  -2.1641  -5.1821  -0.6004
 35I  C25  C  CR6   0   0.360  -4.3901  -2.9767  -0.4521
 35I  O26  O  O2    0  -0.462  -5.0609  -3.9971  -1.0089
 35I  C27  C  CH3   0  -0.440  -6.4680  -4.0328  -0.8694
 35I  C28  C  CR16  0  -0.458  -4.9769  -1.9359   0.2531
 35I  C29  C  CR6   0   0.119  -4.1959  -0.9082   0.7877
 35I  C30  C  CH2   0  -0.570  -4.8636   0.1986   1.5769
 35I  C31  C  CR6   0  -0.080  -4.2111   1.5396   1.4445
 35I  C32  C  CR16  0  -0.074  -3.6071   2.1806   2.5003
 35I  N33  N  N     0  -0.485  -3.0359   3.3814   2.4374
 35I  C34  C  CR6   0   0.531  -3.0773   3.9676   1.2413
 35I  N35  N  NH2   0  -0.822  -2.4770   5.1775   1.1238
 35I  N36  N  N     0  -0.505  -3.6226   3.4588   0.1369
 35I  C37  C  CR6   0   0.464  -4.1863   2.2584   0.2256
 35I  N38  N  NH2   0  -0.823  -4.7669   1.7695  -0.8879
 35I  C39  C  CR16  0  -0.384  -2.8292  -0.9286   0.5991
 35I  H1   H  H     0   0.283   2.2707   1.8630   2.7527
 35I  H2   H  HCR6  0   0.264   4.3942   1.7639   4.1465
 35I  H3   H  HCR6  0   0.266   6.7047   0.9231   4.4369
 35I  H4   H  HCR6  0   0.267   7.6776  -0.6112   2.7621
 35I  H5   H  HCR6  0   0.261   6.3728  -1.2768   0.7742
 35I  H6   H  HCH1  0   0.297   4.0839  -1.3758  -0.3003
 35I  H7   H  HCH2  0   0.258   3.9158   1.6661  -0.5485
 35I  H8   H  HCH2  0   0.267   5.2289   0.6534  -1.1171
 35I  H9   H  HCH2  0   0.285   3.5984  -0.5489  -2.6503
 35I  H10  H  HCH2  0   0.278   2.3332   0.5563  -2.1313
 35I  H11  H  H     0   0.284  -0.1699  -0.3577   0.8774
 35I  H12  H  H     0   0.266  -0.3955  -2.7812  -0.9784
 35I  H13  H  HCH3  0   0.223  -1.4501  -4.9875   0.2041
 35I  H14  H  HCH3  0   0.232  -3.0710  -5.6112  -0.1702
 35I  H15  H  HCH3  0   0.243  -1.7276  -5.9008  -1.2908
 35I  H16  H  HCH3  0   0.231  -6.7724  -4.0887   0.1788
 35I  H17  H  HCH3  0   0.231  -6.9444  -3.1637  -1.3298
 35I  H18  H  HCH3  0   0.263  -6.8048  -4.9304  -1.3816
 35I  H19  H  HCR6  0   0.285  -6.0497  -1.9024   0.3961
 35I  H20  H  HCH2  0   0.261  -5.9168   0.2585   1.2836
 35I  H21  H  HCH2  0   0.282  -4.8718  -0.0806   2.6346
 35I  H22  H  HCR6  0   0.254  -3.5851   1.6918   3.4712
 35I  H23  H  HNH2  0   0.387  -2.2857   5.6822   1.9725
 35I  H24  H  HNH2  0   0.387  -2.7133   5.7399   0.3243
 35I  H25  H  HNH2  0   0.393  -4.5854   2.2385  -1.7595
 35I  H26  H  HNH2  0   0.403  -4.9931   0.7923  -0.9559
 35I  H27  H  HCR6  0   0.242  -2.2343  -0.1170   0.9975

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
 35I  N38  C37  single    1.348  0.020  1.348
 35I  C08  C07  aromatic  1.385  0.020  1.385
 35I  C08  C09  aromatic  1.391  0.020  1.391
 35I  C07  C06  aromatic  1.393  0.020  1.393
 35I  C37  N36  aromatic  1.329  0.020  1.329
 35I  C37  C31  aromatic  1.415  0.020  1.415
 35I  N36  C34  aromatic  1.333  0.020  1.333
 35I  C30  C31  single    1.497  0.020  1.497
 35I  C30  C29  single    1.514  0.020  1.514
 35I  C09  C10  aromatic  1.389  0.020  1.389
 35I  C06  C05  single    1.451  0.020  1.451
 35I  C06  C11  aromatic  1.393  0.020  1.393
 35I  C31  C32  aromatic  1.375  0.020  1.375
 35I  C05  N04  double    1.277  0.020  1.277
 35I  C34  N35  single    1.356  0.020  1.356
 35I  C34  N33  aromatic  1.333  0.020  1.333
 35I  C29  C39  aromatic  1.380  0.020  1.380
 35I  C29  C28  aromatic  1.397  0.020  1.397
 35I  C10  C11  aromatic  1.385  0.020  1.385
 35I  N04  N03  single    1.360  0.020  1.360
 35I  C11  C12  single    1.502  0.020  1.502
 35I  C32  N33  aromatic  1.331  0.020  1.331
 35I  C39  C21  aromatic  1.401  0.020  1.401
 35I  C28  C25  aromatic  1.387  0.020  1.387
 35I  N03  C12  single    1.463  0.020  1.463
 35I  N03  C02  single    1.375  0.020  1.375
 35I  C19  C02  single    1.476  0.020  1.476
 35I  C19  C20  double    1.339  0.020  1.339
 35I  C21  C20  single    1.460  0.020  1.460
 35I  C21  C22  aromatic  1.395  0.020  1.395
 35I  C12  C13  single    1.536  0.020  1.536
 35I  C25  C22  aromatic  1.405  0.020  1.405
 35I  C25  O26  single    1.342  0.020  1.342
 35I  C27  O26  single    1.414  0.020  1.414
 35I  C02  O01  double    1.222  0.020  1.222
 35I  C22  O23  single    1.357  0.020  1.357
 35I  C13  C14  single    1.525  0.020  1.525
 35I  O23  C24  single    1.424  0.020  1.424
 35I  C14  C15  single    1.503  0.020  1.503
 35I  F16  C15  single    1.343  0.020  1.343
 35I  C15  F17  single    1.343  0.020  1.343
 35I  C15  F18  single    1.342  0.020  1.342
 35I  C05  H1   single    0.930  0.020  1.080
 35I  C07  H2   single    0.930  0.020  1.080
 35I  C08  H3   single    0.930  0.020  1.080
 35I  C09  H4   single    0.930  0.020  1.080
 35I  C10  H5   single    0.930  0.020  1.080
 35I  C12  H6   single    0.970  0.020  1.090
 35I  C13  H7   single    0.970  0.020  1.090
 35I  C13  H8   single    0.970  0.020  1.090
 35I  C14  H9   single    0.970  0.020  1.090
 35I  C14  H10  single    0.970  0.020  1.090
 35I  C19  H11  single    0.930  0.020  1.080
 35I  C20  H12  single    0.930  0.020  1.080
 35I  C24  H13  single    0.970  0.020  1.090
 35I  C24  H14  single    0.970  0.020  1.090
 35I  C24  H15  single    0.970  0.020  1.090
 35I  C27  H16  single    0.970  0.020  1.090
 35I  C27  H17  single    0.970  0.020  1.090
 35I  C27  H18  single    0.970  0.020  1.090
 35I  C28  H19  single    0.930  0.020  1.080
 35I  C30  H20  single    0.970  0.020  1.090
 35I  C30  H21  single    0.970  0.020  1.090
 35I  C32  H22  single    0.930  0.020  1.080
 35I  N35  H23  single    0.890  0.020  1.040
 35I  N35  H24  single    0.890  0.020  1.040
 35I  N38  H25  single    0.890  0.020  1.040
 35I  N38  H26  single    0.890  0.020  1.040
 35I  C39  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
 35I  C19  C02  N03  116.90  3.000
 35I  C19  C02  O01  122.83  3.000
 35I  N03  C02  O01  120.27  3.000
 35I  C12  N03  N04  120.46  3.000
 35I  C12  N03  C02  120.78  3.000
 35I  N04  N03  C02  118.45  3.000
 35I  C05  N04  N03  117.66  3.000
 35I  H1   C05  C06  119.87  3.000
 35I  H1   C05  N04  115.79  3.000
 35I  C06  C05  N04  124.17  3.000
 35I  C11  C06  C07  120.34  3.000
 35I  C11  C06  C05  117.27  3.000
 35I  C07  C06  C05  122.24  3.000
 35I  H2   C07  C08  120.48  3.000
 35I  H2   C07  C06  119.89  3.000
 35I  C08  C07  C06  119.63  3.000
 35I  H3   C08  C09  120.04  3.000
 35I  H3   C08  C07  120.00  3.000
 35I  C09  C08  C07  119.96  3.000
 35I  H4   C09  C10  119.73  3.000
 35I  H4   C09  C08  119.83  3.000
 35I  C10  C09  C08  120.43  3.000
 35I  H5   C10  C11  120.14  3.000
 35I  H5   C10  C09  120.10  3.000
 35I  C11  C10  C09  119.76  3.000
 35I  C12  C11  C10  122.89  3.000
 35I  C12  C11  C06  117.08  3.000
 35I  C10  C11  C06  119.87  3.000
 35I  H6   C12  C13  109.35  3.000
 35I  H6   C12  C11  110.00  3.000
 35I  C13  C12  C11  109.44  3.000
 35I  H6   C12  N03  107.49  3.000
 35I  C13  C12  N03  111.71  3.000
 35I  C11  C12  N03  108.83  3.000
 35I  H8   C13  H7   106.72  3.000
 35I  H8   C13  C14  110.28  3.000
 35I  H7   C13  C14  110.37  3.000
 35I  H8   C13  C12  106.58  3.000
 35I  H7   C13  C12  109.39  3.000
 35I  C14  C13  C12  113.23  3.000
 35I  H10  C14  H9   107.28  3.000
 35I  H10  C14  C15  107.28  3.000
 35I  H9   C14  C15  107.99  3.000
 35I  H10  C14  C13  110.79  3.000
 35I  H9   C14  C13  110.55  3.000
 35I  C15  C14  C13  112.73  3.000
 35I  F18  C15  F17  106.56  3.000
 35I  F18  C15  F16  106.59  3.000
 35I  F17  C15  F16  106.40  3.000
 35I  F18  C15  C14  111.76  3.000
 35I  F17  C15  C14  112.55  3.000
 35I  F16  C15  C14  112.55  3.000
 35I  H11  C19  C20  122.16  3.000
 35I  H11  C19  C02  118.37  3.000
 35I  C20  C19  C02  119.46  3.000
 35I  H12  C20  C21  116.31  3.000
 35I  H12  C20  C19  118.08  3.000
 35I  C21  C20  C19  125.61  3.000
 35I  C39  C21  C22  118.93  3.000
 35I  C22  C21  C20  119.06  3.000
 35I  C39  C21  C20  121.99  3.000
 35I  C25  C22  O23  118.97  3.000
 35I  O23  C22  C21  120.74  3.000
 35I  C25  C22  C21  120.27  3.000
 35I  C24  O23  C22  114.71  3.000
 35I  H15  C24  H14  108.89  3.000
 35I  H15  C24  H13  108.81  3.000
 35I  H14  C24  H13  108.81  3.000
 35I  H15  C24  O23  106.99  3.000
 35I  H14  C24  O23  111.94  3.000
 35I  H13  C24  O23  111.32  3.000
 35I  C28  C25  O26  124.74  3.000
 35I  O26  C25  C22  115.74  3.000
 35I  C28  C25  C22  119.51  3.000
 35I  C27  O26  C25  118.39  3.000
 35I  H18  C27  H17  108.85  3.000
 35I  H18  C27  H16  108.87  3.000
 35I  H17  C27  H16  108.86  3.000
 35I  H18  C27  O26  106.42  3.000
 35I  H17  C27  O26  111.84  3.000
 35I  H16  C27  O26  111.90  3.000
 35I  H19  C28  C29  118.72  3.000
 35I  H19  C28  C25  120.62  3.000
 35I  C29  C28  C25  120.66  3.000
 35I  C39  C29  C30  121.25  3.000
 35I  C39  C29  C28  119.38  3.000
 35I  C30  C29  C28  119.37  3.000
 35I  H21  C30  H20  105.41  3.000
 35I  H21  C30  C31  108.50  3.000
 35I  H20  C30  C31  110.28  3.000
 35I  H21  C30  C29  108.70  3.000
 35I  H20  C30  C29  108.94  3.000
 35I  C31  C30  C29  114.61  3.000
 35I  C37  C31  C32  114.64  3.000
 35I  C32  C31  C30  122.76  3.000
 35I  C37  C31  C30  122.59  3.000
 35I  H22  C32  N33  116.04  3.000
 35I  H22  C32  C31  119.01  3.000
 35I  N33  C32  C31  124.94  3.000
 35I  C34  N33  C32  115.20  3.000
 35I  N36  C34  N35  116.75  3.000
 35I  N35  C34  N33  117.16  3.000
 35I  N36  C34  N33  126.06  3.000
 35I  H24  N35  H23  115.78  3.000
 35I  H24  N35  C34  117.64  3.000
 35I  H23  N35  C34  117.32  3.000
 35I  C37  N36  C34  117.58  3.000
 35I  N38  C37  N36  117.08  3.000
 35I  N36  C37  C31  121.57  3.000
 35I  N38  C37  C31  121.32  3.000
 35I  H26  N38  H25  115.79  3.000
 35I  H26  N38  C37  120.37  3.000
 35I  H25  N38  C37  117.96  3.000
 35I  H27  C39  C29  118.89  3.000
 35I  H27  C39  C21  119.86  3.000
 35I  C29  C39  C21  121.25  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
 35I  CONST_01  C09  C08  C07  C06     0.00   0.0  0
 35I  CONST_02  C09  C10  C11  C06     0.00   0.0  0
 35I  CONST_03  C10  C09  C08  C07     0.00   0.0  0
 35I  CONST_04  C10  C11  C06  C07     0.00   0.0  0
 35I  CONST_05  C11  C06  C07  C08     0.00   0.0  0
 35I  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 35I  CONST_07  C28  C29  C39  C21     0.00   0.0  0
 35I  CONST_08  C28  C25  C22  C21     0.00   0.0  0
 35I  CONST_09  C29  C39  C21  C22     0.00   0.0  0
 35I  CONST_10  C29  C28  C25  C22     0.00   0.0  0
 35I  CONST_11  C39  C29  C28  C25     0.00   0.0  0
 35I  CONST_12  C39  C21  C22  C25     0.00   0.0  0
 35I  CONST_13  C34  N36  C37  C31     0.00   0.0  0
 35I  CONST_14  C34  N33  C32  C31     0.00   0.0  0
 35I  CONST_15  N36  C37  C31  C32     0.00   0.0  0
 35I  CONST_16  N36  C34  N33  C32     0.00   0.0  0
 35I  CONST_17  C37  N36  C34  N33     0.00   0.0  0
 35I  CONST_18  C37  C31  C32  N33     0.00   0.0  0
 35I  CONST_19  C29  C39  C21  C20   180.00   0.0  0
 35I  CONST_20  C25  C22  C21  C20   180.00   0.0  0
 35I  CONST_21  C30  C29  C39  C21   180.00   0.0  0
 35I  CONST_22  O26  C25  C22  C21   180.00   0.0  0
 35I  CONST_23  C39  C21  C22  O23   180.00   0.0  0
 35I  CONST_24  C28  C25  C22  O23   180.00   0.0  0
 35I  CONST_25  C30  C29  C28  C25   180.00   0.0  0
 35I  CONST_26  C29  C28  C25  O26   180.00   0.0  0
 35I  CONST_27  N36  C37  C31  C30   180.00   0.0  0
 35I  CONST_28  N33  C32  C31  C30   180.00   0.0  0
 35I  CONST_29  N38  C37  C31  C32   180.00   0.0  0
 35I  CONST_30  N35  C34  N33  C32   180.00   0.0  0
 35I  CONST_31  N38  C37  N36  C34   180.00   0.0  0
 35I  CONST_32  C37  N36  C34  N35   180.00   0.0  0
 35I  CONST_33  H2   C07  C06  C05     0.00   0.0  0
 35I  CONST_34  H3   C08  C07  C06   180.00   0.0  0
 35I  CONST_35  H5   C10  C11  C06   180.00   0.0  0
 35I  CONST_36  H4   C09  C08  C07   180.00   0.0  0
 35I  CONST_37  H27  C39  C21  C22   180.00   0.0  0
 35I  CONST_38  H19  C28  C25  C22   180.00   0.0  0
 35I  CONST_39  H22  C32  N33  C34   180.00   0.0  0
 35I  CONST_40  N04  N03  C02  O01   180.00   0.0  0
 35I  CONST_41  C12  N03  C02  O01     0.00   0.0  0
 35I  CONST_42  C19  C02  N03  N04     0.00   0.0  0
 35I  CONST_43  C19  C02  N03  C12   180.00   0.0  0
 35I  CONST_44  H25  N38  C37  C31   180.00   0.0  0
 35I  CONST_48  C21  C20  C19  C02   180.00   0.0  0
 35I  CONST_49  H11  C19  C20  C21     0.00   0.0  0
 35I  CONST_50  H12  C20  C19  C02     0.00   0.0  0
 35I  Var_01    C06  C05  N04  N03    -4.56  30.0  1
 35I  Var_02    C07  C06  C05  N04  -163.26  30.0  1
 35I  Var_03    C12  N03  N04  C05   -26.17  30.0  1
 35I  Var_04    C31  C30  C29  C28  -146.99  30.0  2
 35I  Var_05    C37  C31  C30  C29    66.16  30.0  2
 35I  Var_06    C39  C21  C20  C19     7.15  30.0  2
 35I  Var_07    C25  C22  O23  C24   -84.99  30.0  2
 35I  Var_08    C28  C25  O26  C27    -0.37  30.0  3
 35I  Var_09    C20  C19  C02  N03  -179.38  30.0  1
 35I  Var_10    C15  C14  C13  C12  -174.79  30.0  3
 35I  Var_11    H13  C24  O23  C22   -61.52  30.0  3
 35I  Var_12    H16  C27  O26  C25   -60.89  30.0  3
 35I  Var_13    F16  C15  C14  C13   -59.48  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
 35I  chir_01  C12  C11  N03  C13  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
 35I  plan-1  C20  0.020
 35I  plan-1  C21  0.020
 35I  plan-1  C22  0.020
 35I  plan-1  O23  0.020
 35I  plan-1  C25  0.020
 35I  plan-1  O26  0.020
 35I  plan-1  C28  0.020
 35I  plan-1  C29  0.020
 35I  plan-1  C30  0.020
 35I  plan-1  C39  0.020
 35I  plan-1  H19  0.020
 35I  plan-1  H27  0.020
 35I  plan-2  C02  0.020
 35I  plan-2  C19  0.020
 35I  plan-2  C20  0.020
 35I  plan-2  C21  0.020
 35I  plan-2  H11  0.020
 35I  plan-2  H12  0.020
 35I  plan-3  C30  0.020
 35I  plan-3  C31  0.020
 35I  plan-3  C32  0.020
 35I  plan-3  N33  0.020
 35I  plan-3  C34  0.020
 35I  plan-3  N35  0.020
 35I  plan-3  N36  0.020
 35I  plan-3  C37  0.020
 35I  plan-3  N38  0.020
 35I  plan-3  H22  0.020
 35I  plan-4  C05  0.020
 35I  plan-4  C06  0.020
 35I  plan-4  C07  0.020
 35I  plan-4  C08  0.020
 35I  plan-4  C09  0.020
 35I  plan-4  C10  0.020
 35I  plan-4  C11  0.020
 35I  plan-4  C12  0.020
 35I  plan-4  H2   0.020
 35I  plan-4  H3   0.020
 35I  plan-4  H4   0.020
 35I  plan-4  H5   0.020
 35I  plan-5  O01  0.020
 35I  plan-5  C02  0.020
 35I  plan-5  N03  0.020
 35I  plan-5  N04  0.020
 35I  plan-5  C12  0.020
 35I  plan-5  C19  0.020
 35I  plan-6  C34  0.020
 35I  plan-6  N35  0.020
 35I  plan-6  H23  0.020
 35I  plan-6  H24  0.020
 35I  plan-7  C37  0.020
 35I  plan-7  N38  0.020
 35I  plan-7  H25  0.020
 35I  plan-7  H26  0.020

