# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:49:38 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
#
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
 07J  07J  3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea  ligand  69  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_07J
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
 07J  O1   O   O     0  -0.480    2.7199   0.4010  -0.6343
 07J  C2   C   C     0   0.718    3.1619  -0.5911  -1.1776
 07J  N3   N   NH1   0  -0.779    4.4698  -0.9672  -1.0383
 07J  C4   C   CR6   0   0.529    5.3417  -0.2062  -0.2514
 07J  C5   C   CR6   0  -0.283    5.7863  -0.6952   0.9716
 07J  CL1  CL  CL    0  -0.087    5.2179  -2.2175   1.5469
 07J  C7   C   CR6   0   0.510    6.6823   0.0371   1.7518
 07J  O8   O   O2    0  -0.455    7.0583  -0.5154   2.9071
 07J  C9   C   CH3   0  -0.444    7.9217   0.2113   3.7650
 07J  C10  C   CR16  0  -0.565    7.1143   1.2812   1.3035
 07J  C11  C   CR6   0   0.504    6.6712   1.7870   0.0846
 07J  O12  O   O2    0  -0.455    7.0461   2.9678  -0.4128
 07J  C13  C   CH3   0  -0.444    7.9125   3.7894   0.3511
 07J  C14  C   CR6   0  -0.270    5.7935   1.0317  -0.6945
 07J  CL2  CL  CL    0  -0.087    5.2927   1.6415  -2.2235
 07J  N16  N   NT    0  -0.596    2.4203  -1.4118  -2.0059
 07J  C17  C   CH3   0  -0.576    3.0909  -2.3801  -2.8664
 07J  C18  C   CR6   0   0.547    1.0289  -1.2874  -2.0772
 07J  C19  C   CR16  0  -0.463    0.2507  -0.9063  -1.0034
 07J  C20  C   CR6   0   0.573   -1.1368  -0.8422  -1.2122
 07J  N21  N   N     0  -0.480   -1.6773  -1.1581  -2.3905
 07J  C22  C   CR16  0   0.078   -0.8316  -1.5305  -3.3343
 07J  N23  N   N     0  -0.474    0.4794  -1.6092  -3.2542
 07J  N24  N   NH1   0  -0.779   -1.9251  -0.4594  -0.1803
 07J  C25  C   CR6   0   0.336   -3.3129  -0.3385  -0.0639
 07J  C26  C   CR16  0  -0.301   -4.2409  -0.5813  -1.0792
 07J  C27  C   CR16  0  -0.317   -5.5962  -0.4306  -0.8410
 07J  C28  C   CR6   0   0.347   -6.1004  -0.0227   0.3994
 07J  C29  C   CR16  0  -0.344   -5.1608   0.2249   1.4055
 07J  C30  C   CR16  0  -0.352   -3.8048   0.0606   1.1780
 07J  N31  N   NT    0  -0.513   -7.4786   0.0905   0.6050
 07J  C32  C   CH2   0  -0.316   -7.9314   0.3994   1.9450
 07J  C33  C   CH2   0  -0.278   -9.4270   0.1751   2.0670
 07J  N34  N   NT    0  -0.417  -10.1602   0.9631   1.0977
 07J  C35  C   CH2   0  -0.268  -11.5946   0.8230   1.2802
 07J  C36  C   CH3   0  -0.681  -12.4092   1.8200   0.4729
 07J  C37  C   CH2   0  -0.291   -9.7232   0.6001  -0.2350
 07J  C38  C   CH2   0  -0.304   -8.2336   0.8306  -0.3963
 07J  H1   H   HNH1  0   0.418    4.7570  -1.9098  -1.2526
 07J  H2   H   HCH3  0   0.238    7.4781   1.1604   4.0728
 07J  H3   H   HCH3  0   0.269    8.0706  -0.4103   4.6434
 07J  H4   H   HCH3  0   0.238    8.8905   0.4016   3.2983
 07J  H5   H   HCR6  0   0.322    7.8020   1.8578   1.9045
 07J  H6   H   HCH3  0   0.270    8.0646   4.6941  -0.2309
 07J  H7   H   HCH3  0   0.238    7.4701   4.0568   1.3131
 07J  H8   H   HCH3  0   0.237    8.8798   3.3117   0.5209
 07J  H9   H   HCH3  0   0.253    3.4886  -3.2164  -2.2880
 07J  H10  H   HCH3  0   0.291    2.3772  -2.7785  -3.5770
 07J  H11  H   HCH3  0   0.260    3.8993  -1.9122  -3.4262
 07J  H12  H   HCR6  0   0.286    0.6652  -0.6731  -0.0357
 07J  H13  H   HCR6  0   0.257   -1.2711  -1.7971  -4.2899
 07J  H14  H   HNH1  0   0.415   -1.4225  -0.2236   0.6616
 07J  H15  H   HCR6  0   0.282   -3.9121  -0.8996  -2.0543
 07J  H16  H   HCR6  0   0.259   -6.2747  -0.6563  -1.6536
 07J  H17  H   HCR6  0   0.269   -5.4681   0.5590   2.3864
 07J  H18  H   HCR6  0   0.265   -3.1151   0.2616   1.9902
 07J  H19  H   HCH2  0   0.249   -7.4350  -0.2584   2.6599
 07J  H20  H   HCH2  0   0.209   -7.6917   1.4354   2.2314
 07J  H21  H   HCH2  0   0.192   -9.6360  -0.9038   1.9595
 07J  H22  H   HCH2  0   0.240   -9.7383   0.4630   3.0737
 07J  H24  H   HCH2  0   0.189  -11.9319  -0.2020   1.0492
 07J  H25  H   HCH2  0   0.228  -11.8056   0.9820   2.3407
 07J  H26  H   HCH3  0   0.233  -13.4662   1.7199   0.7200
 07J  H27  H   HCH3  0   0.223  -12.1065   2.8430   0.6986
 07J  H28  H   HCH3  0   0.227  -12.3153   1.6689  -0.6026
 07J  H29  H   HCH2  0   0.193   -9.9559  -0.4547  -0.4643
 07J  H30  H   HCH2  0   0.244  -10.2358   1.2116  -0.9788
 07J  H31  H   HCH2  0   0.212   -8.0228   1.9084  -0.3252
 07J  H32  H   HCH2  0   0.252   -7.9467   0.5105  -1.3959

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
 07J  C13  O12  single    1.418  0.020  1.418
 07J  O12  C11  single    1.335  0.020  1.335
 07J  C11  C10  aromatic  1.392  0.020  1.392
 07J  C11  C14  aromatic  1.396  0.020  1.396
 07J  CL2  C14  single    1.721  0.020  1.721
 07J  C10  C7   aromatic  1.391  0.020  1.391
 07J  C14  C4   aromatic  1.390  0.020  1.390
 07J  C9   O8   single    1.418  0.020  1.418
 07J  C7   O8   single    1.335  0.020  1.335
 07J  C7   C5   aromatic  1.396  0.020  1.396
 07J  O1   C2   double    1.214  0.020  1.214
 07J  C4   C5   aromatic  1.390  0.020  1.390
 07J  C4   N3   single    1.399  0.020  1.399
 07J  C5   CL1  single    1.724  0.020  1.724
 07J  C2   N3   single    1.368  0.020  1.368
 07J  C2   N16  single    1.382  0.020  1.382
 07J  C17  N16  single    1.459  0.020  1.459
 07J  N16  C18  single    1.399  0.020  1.399
 07J  C18  C19  aromatic  1.380  0.020  1.380
 07J  C18  N23  aromatic  1.338  0.020  1.338
 07J  C26  C27  aromatic  1.384  0.020  1.384
 07J  C26  C25  aromatic  1.397  0.020  1.397
 07J  C19  C20  aromatic  1.405  0.020  1.405
 07J  N23  C22  aromatic  1.316  0.020  1.316
 07J  C27  C28  aromatic  1.400  0.020  1.400
 07J  C38  C37  single    1.516  0.020  1.516
 07J  C38  N31  single    1.456  0.020  1.456
 07J  C37  N34  single    1.449  0.020  1.449
 07J  C20  N24  single    1.354  0.020  1.354
 07J  C20  N21  aromatic  1.334  0.020  1.334
 07J  C22  N21  aromatic  1.321  0.020  1.321
 07J  N24  C25  single    1.398  0.020  1.398
 07J  C25  C30  aromatic  1.394  0.020  1.394
 07J  N34  C35  single    1.453  0.020  1.453
 07J  N34  C33  single    1.448  0.020  1.448
 07J  C35  C36  single    1.520  0.020  1.520
 07J  C28  N31  single    1.398  0.020  1.398
 07J  C28  C29  aromatic  1.399  0.020  1.399
 07J  N31  C32  single    1.448  0.020  1.448
 07J  C32  C33  single    1.517  0.020  1.517
 07J  C30  C29  aromatic  1.385  0.020  1.385
 07J  N3   H1   single    0.860  0.020  1.020
 07J  C9   H2   single    0.970  0.020  1.090
 07J  C9   H3   single    0.970  0.020  1.090
 07J  C9   H4   single    0.970  0.020  1.090
 07J  C10  H5   single    0.930  0.020  1.080
 07J  C13  H6   single    0.970  0.020  1.090
 07J  C13  H7   single    0.970  0.020  1.090
 07J  C13  H8   single    0.970  0.020  1.090
 07J  C17  H9   single    0.970  0.020  1.090
 07J  C17  H10  single    0.970  0.020  1.090
 07J  C17  H11  single    0.970  0.020  1.090
 07J  C19  H12  single    0.930  0.020  1.080
 07J  C22  H13  single    0.930  0.020  1.080
 07J  N24  H14  single    0.860  0.020  1.020
 07J  C26  H15  single    0.930  0.020  1.080
 07J  C27  H16  single    0.930  0.020  1.080
 07J  C29  H17  single    0.930  0.020  1.080
 07J  C30  H18  single    0.930  0.020  1.080
 07J  C32  H19  single    0.970  0.020  1.090
 07J  C32  H20  single    0.970  0.020  1.090
 07J  C33  H21  single    0.970  0.020  1.090
 07J  C33  H22  single    0.970  0.020  1.090
 07J  C35  H24  single    0.970  0.020  1.090
 07J  C35  H25  single    0.970  0.020  1.090
 07J  C36  H26  single    0.970  0.020  1.090
 07J  C36  H27  single    0.970  0.020  1.090
 07J  C36  H28  single    0.970  0.020  1.090
 07J  C37  H29  single    0.970  0.020  1.090
 07J  C37  H30  single    0.970  0.020  1.090
 07J  C38  H31  single    0.970  0.020  1.090
 07J  C38  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
 07J  N16  C2   N3   114.26  3.000
 07J  N16  C2   O1   123.91  3.000
 07J  N3   C2   O1   121.80  3.000
 07J  H1   N3   C4   116.77  3.000
 07J  H1   N3   C2   120.50  3.000
 07J  C4   N3   C2   120.23  3.000
 07J  C14  C4   C5   119.32  3.000
 07J  C5   C4   N3   120.17  3.000
 07J  C14  C4   N3   120.49  3.000
 07J  C7   C5   CL1  119.24  3.000
 07J  CL1  C5   C4   119.92  3.000
 07J  C7   C5   C4   120.83  3.000
 07J  C10  C7   O8   124.17  3.000
 07J  O8   C7   C5   116.58  3.000
 07J  C10  C7   C5   119.24  3.000
 07J  C9   O8   C7   118.90  3.000
 07J  H4   C9   H3   108.88  3.000
 07J  H4   C9   H2   109.24  3.000
 07J  H3   C9   H2   108.97  3.000
 07J  H4   C9   O8   111.78  3.000
 07J  H3   C9   O8   106.23  3.000
 07J  H2   C9   O8   111.64  3.000
 07J  H5   C10  C11  119.73  3.000
 07J  H5   C10  C7   119.72  3.000
 07J  C11  C10  C7   120.55  3.000
 07J  C14  C11  O12  116.56  3.000
 07J  C14  C11  C10  119.50  3.000
 07J  O12  C11  C10  123.93  3.000
 07J  C13  O12  C11  118.92  3.000
 07J  H8   C13  H7   109.21  3.000
 07J  H8   C13  H6   108.87  3.000
 07J  H7   C13  H6   108.95  3.000
 07J  H8   C13  O12  111.81  3.000
 07J  H7   C13  O12  111.66  3.000
 07J  H6   C13  O12  106.23  3.000
 07J  CL2  C14  C11  119.17  3.000
 07J  CL2  C14  C4   120.28  3.000
 07J  C11  C14  C4   120.55  3.000
 07J  C18  N16  C17  119.10  3.000
 07J  C18  N16  C2   120.77  3.000
 07J  C17  N16  C2   120.07  3.000
 07J  H11  C17  H10  108.06  3.000
 07J  H11  C17  H9   109.33  3.000
 07J  H10  C17  H9   107.81  3.000
 07J  H11  C17  N16  111.06  3.000
 07J  H10  C17  N16  109.16  3.000
 07J  H9   C17  N16  111.31  3.000
 07J  N23  C18  C19  121.28  3.000
 07J  N23  C18  N16  115.59  3.000
 07J  C19  C18  N16  123.09  3.000
 07J  H12  C19  C20  120.22  3.000
 07J  H12  C19  C18  122.77  3.000
 07J  C20  C19  C18  117.01  3.000
 07J  N24  C20  N21  120.28  3.000
 07J  N21  C20  C19  121.37  3.000
 07J  N24  C20  C19  118.35  3.000
 07J  C22  N21  C20  116.00  3.000
 07J  H13  C22  N23  116.26  3.000
 07J  H13  C22  N21  116.05  3.000
 07J  N23  C22  N21  127.68  3.000
 07J  C22  N23  C18  116.63  3.000
 07J  H14  N24  C25  113.90  3.000
 07J  H14  N24  C20  114.34  3.000
 07J  C25  N24  C20  131.76  3.000
 07J  C30  C25  C26  117.57  3.000
 07J  C30  C25  N24  116.70  3.000
 07J  C26  C25  N24  125.74  3.000
 07J  H15  C26  C27  119.13  3.000
 07J  H15  C26  C25  120.43  3.000
 07J  C27  C26  C25  120.43  3.000
 07J  H16  C27  C28  120.02  3.000
 07J  H16  C27  C26  117.51  3.000
 07J  C28  C27  C26  122.47  3.000
 07J  N31  C28  C29  122.83  3.000
 07J  C29  C28  C27  116.55  3.000
 07J  N31  C28  C27  120.60  3.000
 07J  H17  C29  C30  117.66  3.000
 07J  H17  C29  C28  121.09  3.000
 07J  C30  C29  C28  121.24  3.000
 07J  H18  C30  C29  118.55  3.000
 07J  H18  C30  C25  119.72  3.000
 07J  C29  C30  C25  121.73  3.000
 07J  C38  N31  C32  111.46  3.000
 07J  C32  N31  C28  117.50  3.000
 07J  C38  N31  C28  116.82  3.000
 07J  H20  C32  H19  107.32  3.000
 07J  H20  C32  C33  109.43  3.000
 07J  H19  C32  C33  107.86  3.000
 07J  H20  C32  N31  111.92  3.000
 07J  H19  C32  N31  109.61  3.000
 07J  C33  C32  N31  110.56  3.000
 07J  H22  C33  H21  107.05  3.000
 07J  H22  C33  N34  109.21  3.000
 07J  H21  C33  N34  111.75  3.000
 07J  H22  C33  C32  108.42  3.000
 07J  H21  C33  C32  108.85  3.000
 07J  N34  C33  C32  111.39  3.000
 07J  C37  N34  C35  112.91  3.000
 07J  C35  N34  C33  111.30  3.000
 07J  C37  N34  C33  109.06  3.000
 07J  H25  C35  H24  106.21  3.000
 07J  H25  C35  C36  108.45  3.000
 07J  H24  C35  C36  109.53  3.000
 07J  H25  C35  N34  107.37  3.000
 07J  H24  C35  N34  111.41  3.000
 07J  C36  C35  N34  113.53  3.000
 07J  H28  C36  H27  108.08  3.000
 07J  H28  C36  H26  107.12  3.000
 07J  H27  C36  H26  107.96  3.000
 07J  H28  C36  C35  112.77  3.000
 07J  H27  C36  C35  110.90  3.000
 07J  H26  C36  C35  109.82  3.000
 07J  H30  C37  H29  107.15  3.000
 07J  H30  C37  C38  107.70  3.000
 07J  H29  C37  C38  109.28  3.000
 07J  H30  C37  N34  110.18  3.000
 07J  H29  C37  N34  111.52  3.000
 07J  C38  C37  N34  110.86  3.000
 07J  H32  C38  H31  107.27  3.000
 07J  H32  C38  C37  108.18  3.000
 07J  H31  C38  C37  109.29  3.000
 07J  H32  C38  N31  110.21  3.000
 07J  H31  C38  N31  110.74  3.000
 07J  C37  C38  N31  111.04  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
 07J  CONST_01  C10  C11  C14  C4      0.00   0.0  0
 07J  CONST_02  C10  C7   C5   C4      0.00   0.0  0
 07J  CONST_03  C11  C10  C7   C5      0.00   0.0  0
 07J  CONST_04  C11  C14  C4   C5      0.00   0.0  0
 07J  CONST_05  C14  C11  C10  C7      0.00   0.0  0
 07J  CONST_06  C14  C4   C5   C7      0.00   0.0  0
 07J  CONST_07  N21  C20  C19  C18     0.00   0.0  0
 07J  CONST_08  N21  C22  N23  C18     0.00   0.0  0
 07J  CONST_09  C22  N23  C18  C19     0.00   0.0  0
 07J  CONST_10  C22  N21  C20  C19     0.00   0.0  0
 07J  CONST_11  N23  C18  C19  C20     0.00   0.0  0
 07J  CONST_12  N23  C22  N21  C20     0.00   0.0  0
 07J  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 07J  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 07J  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 07J  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 07J  CONST_17  C30  C25  C26  C27     0.00   0.0  0
 07J  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 07J  CONST_19  N31  C28  C27  C26   180.00   0.0  0
 07J  CONST_20  N31  C28  C29  C30   180.00   0.0  0
 07J  CONST_21  C11  C14  C4   N3    180.00   0.0  0
 07J  CONST_22  C7   C5   C4   N3    180.00   0.0  0
 07J  CONST_23  O12  C11  C14  C4    180.00   0.0  0
 07J  CONST_24  O8   C7   C5   C4    180.00   0.0  0
 07J  CONST_25  CL2  C14  C4   C5    180.00   0.0  0
 07J  CONST_26  C10  C7   C5   CL1   180.00   0.0  0
 07J  CONST_27  C14  C4   C5   CL1   180.00   0.0  0
 07J  CONST_28  O12  C11  C10  C7    180.00   0.0  0
 07J  CONST_29  C11  C10  C7   O8    180.00   0.0  0
 07J  CONST_30  CL2  C14  C11  C10   180.00   0.0  0
 07J  CONST_31  C20  C19  C18  N16   180.00   0.0  0
 07J  CONST_32  C22  N23  C18  N16   180.00   0.0  0
 07J  CONST_33  N24  C20  C19  C18   180.00   0.0  0
 07J  CONST_34  N24  C20  N21  C22   180.00   0.0  0
 07J  CONST_35  C27  C26  C25  N24   180.00   0.0  0
 07J  CONST_36  C29  C30  C25  N24   180.00   0.0  0
 07J  CONST_37  H5   C10  C7   C5    180.00   0.0  0
 07J  CONST_38  H13  C22  N23  C18   180.00   0.0  0
 07J  CONST_39  H12  C19  C20  N21   180.00   0.0  0
 07J  CONST_40  H16  C27  C26  C25   180.00   0.0  0
 07J  CONST_41  H17  C29  C30  C25   180.00   0.0  0
 07J  CONST_42  H18  C30  C25  C26   180.00   0.0  0
 07J  CONST_43  H15  C26  C27  C28   180.00   0.0  0
 07J  CONST_51  C4   N3   C2   O1      0.00   0.0  0
 07J  CONST_52  C18  N16  C2   O1      0.00   0.0  0
 07J  CONST_53  C18  N16  C2   N3    180.00   0.0  0
 07J  CONST_54  N16  C2   N3   C4    180.00   0.0  0
 07J  CONST_55  C17  N16  C2   O1    180.00   0.0  0
 07J  CONST_56  C17  N16  C2   N3      0.00   0.0  0
 07J  Var_01    C38  N31  C28  C27   -48.98  30.0  2
 07J  Var_02    C37  C38  N31  C28   166.53  30.0  1
 07J  Var_03    C33  C32  N31  C28  -167.07  30.0  1
 07J  Var_04    N34  C37  C38  N31    56.87  30.0  1
 07J  Var_05    N34  C33  C32  N31   -57.14  30.0  1
 07J  Var_06    C37  N34  C33  C32    58.99  30.0  1
 07J  Var_07    C38  C37  N34  C33   -58.63  30.0  1
 07J  Var_08    C25  N24  C20  C19  -177.84  30.0  2
 07J  Var_09    C26  C25  N24  C20    -1.53  30.0  2
 07J  Var_10    C10  C7   O8   C9      1.93  30.0  3
 07J  Var_11    C14  C11  O12  C13   178.57  30.0  2
 07J  Var_12    C36  C35  N34  C33   169.08  30.0  3
 07J  Var_13    H2   C9   O8   C7     59.88  30.0  3
 07J  Var_14    H6   C13  O12  C11  -178.89  30.0  3
 07J  Var_15    H9   C17  N16  C18  -110.18  30.0  3
 07J  Var_16    H26  C36  C35  N34  -175.08  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
 07J  plan-1  N3   0.020
 07J  plan-1  C4   0.020
 07J  plan-1  C5   0.020
 07J  plan-1  CL1  0.020
 07J  plan-1  C7   0.020
 07J  plan-1  O8   0.020
 07J  plan-1  C10  0.020
 07J  plan-1  C11  0.020
 07J  plan-1  O12  0.020
 07J  plan-1  C14  0.020
 07J  plan-1  CL2  0.020
 07J  plan-1  H5   0.020
 07J  plan-2  N16  0.020
 07J  plan-2  C18  0.020
 07J  plan-2  C19  0.020
 07J  plan-2  C20  0.020
 07J  plan-2  N21  0.020
 07J  plan-2  C22  0.020
 07J  plan-2  N23  0.020
 07J  plan-2  N24  0.020
 07J  plan-2  H12  0.020
 07J  plan-2  H13  0.020
 07J  plan-3  N24  0.020
 07J  plan-3  C25  0.020
 07J  plan-3  C26  0.020
 07J  plan-3  C27  0.020
 07J  plan-3  C28  0.020
 07J  plan-3  C29  0.020
 07J  plan-3  C30  0.020
 07J  plan-3  N31  0.020
 07J  plan-3  H15  0.020
 07J  plan-3  H16  0.020
 07J  plan-3  H17  0.020
 07J  plan-3  H18  0.020
 07J  plan-4  O1   0.020
 07J  plan-4  C2   0.020
 07J  plan-4  N3   0.020
 07J  plan-4  C4   0.020
 07J  plan-4  N16  0.020
 07J  plan-4  C17  0.020
 07J  plan-4  C18  0.020
 07J  plan-4  H1   0.020

