# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:02:17 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
#
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
 HRE  HRE  4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile  ligand  64  39  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HRE
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
 HRE  C1   C   CR16  0  -0.009  -4.3850  -0.5174   1.7387
 HRE  C3   C   CR6   0   0.646  -6.1574  -0.6909   0.3468
 HRE  C11  C   CH3   0  -0.662  -2.7458   2.4567  -0.1652
 HRE  C12  C   CH3   0  -0.645  -2.2954   2.4588   2.3242
 HRE  C14  C   CH3   0  -0.418  -3.8650  -0.8010  -2.9386
 HRE  C16  C   CH3   0  -0.514  -8.3614  -0.8110   1.3218
 HRE  C17  C   CR55  0  -0.117  -0.0456   0.1307   0.9864
 HRE  C18  C   CR55  0   0.081  -0.1837  -1.2468   0.9327
 HRE  C19  C   CR5   0   0.541   1.1363  -1.8888   0.9714
 HRE  C21  C   CR15  0  -0.236   1.3923   0.5082   1.0820
 HRE  C23  C   CR6   0   0.192   1.8731   1.3797  -0.0517
 HRE  C24  C   CR16  0  -0.287   1.8090   0.9245  -1.3666
 HRE  C25  C   CR6   0  -0.007   2.7446   2.9981  -2.1299
 HRE  C26  C   CR16  0  -0.224   2.8127   3.4618  -0.8194
 HRE  C27  C   CR16  0  -0.222   2.2420   1.7241  -2.4055
 HRE  C28  C   CR16  0  -0.306   2.3791   2.6450   0.2128
 HRE  C29  C   CH3   0  -0.511  -8.0278  -0.9584  -1.1594
 HRE  C30  C   CSP   0   0.059   3.1938   3.8284  -3.2004
 HRE  N2   N   N     0  -0.486  -5.6978  -0.5901   1.6021
 HRE  N4   N   N     0  -0.507  -5.3898  -0.7377  -0.7548
 HRE  C5   C   CR6   0   0.584  -4.0943  -0.6582  -0.5975
 HRE  C6   C   CR6   0   0.035  -3.5107  -0.5294   0.6744
 HRE  N7   N   NR5   0  -0.456  -2.1120  -0.4791   0.8346
 HRE  N8   N   N     0  -0.274  -1.4332  -1.6355   0.8370
 HRE  C9   C   CR5   0   0.433  -1.3170   0.6351   0.9111
 HRE  C10  C   CH1   0  -0.347  -1.7687   2.0635   0.9431
 HRE  O13  O   O2    0  -0.448  -3.2878  -0.6906  -1.6388
 HRE  N15  N   NT    0  -0.475  -7.4853  -0.7545   0.1691
 HRE  N20  N   NR5   0  -0.614   2.0138  -0.8281   1.0411
 HRE  N31  N   NS    0  -0.249   3.5564   4.4976  -4.0655
 HRE  C32  C   CR6   0   0.105   3.4036  -0.9857   1.0879
 HRE  C33  C   CR6   0   0.541   4.0842  -0.5529   2.2913
 HRE  C34  C   CR16  0   0.091   6.1413  -1.2922   1.2283
 HRE  C35  C   CR6   0  -0.179   5.4839  -1.7067   0.1171
 HRE  N36  N   NR16  0  -0.665   5.4498  -0.7357   2.2444
 HRE  C37  C   CR16  0  -0.080   4.0854  -1.5347   0.0459
 HRE  O38  O   O     0  -0.478   3.5430  -0.0627   3.2741
 HRE  CL   CL  CL    0  -0.107   6.3388  -2.4185  -1.1999
 HRE  H1   H   HCR6  0   0.286  -3.9998  -0.4494   2.7515
 HRE  H2   H   HCH3  0   0.249  -2.7891   3.5440  -0.2310
 HRE  H3   H   HCH3  0   0.240  -2.4340   2.0781  -1.1381
 HRE  H4   H   HCH3  0   0.227  -3.7583   2.1065   0.0324
 HRE  H5   H   HCH3  0   0.226  -3.2161   1.9308   2.5741
 HRE  H6   H   HCH3  0   0.239  -1.5634   2.2486   3.1041
 HRE  H7   H   HCH3  0   0.242  -2.5121   3.5273   2.3478
 HRE  H8   H   HCH3  0   0.240  -4.3996  -1.7431  -3.0558
 HRE  H9   H   HCH3  0   0.238  -4.5489   0.0221  -3.1427
 HRE  H10  H   HCH3  0   0.253  -3.0312  -0.7652  -3.6334
 HRE  H11  H   HCH3  0   0.246  -8.1944   0.0325   1.9899
 HRE  H12  H   HCH3  0   0.247  -9.3908  -0.7731   0.9779
 HRE  H13  H   HCH3  0   0.238  -8.2274  -1.7292   1.8973
 HRE  H14  H   HCR5  0   0.305   1.6277   0.9871   2.0356
 HRE  H15  H   HCR6  0   0.272   1.4165  -0.0603  -1.5891
 HRE  H16  H   HCR6  0   0.286   3.2055   4.4465  -0.6065
 HRE  H17  H   HCR6  0   0.285   2.1916   1.3689  -3.4255
 HRE  H18  H   HCR6  0   0.275   2.4400   3.0006   1.2336
 HRE  H19  H   HCH3  0   0.237  -7.8314  -1.9653  -1.5349
 HRE  H20  H   HCH3  0   0.247  -9.1035  -0.8095  -1.1256
 HRE  H21  H   HCH3  0   0.249  -7.6069  -0.2494  -1.8693
 HRE  H22  H   HCH1  0   0.256  -0.8515   2.6357   0.7748
 HRE  H24  H   HCR6  0   0.337   7.2091  -1.3802   1.3620
 HRE  H25  H   HCR6  0   0.304   3.5542  -1.8423  -0.8455
 HRE  H23  H   HNR6  0   0.437   5.9693  -0.4430   3.0620
 HRE  O22  O   O     0  -0.446   1.4384  -3.0613   0.9451

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
 HRE  CL   C35  single    1.724  0.020  1.724
 HRE  N31  C30  triple    1.152  0.020  1.152
 HRE  C34  C35  double    1.356  0.020  1.356
 HRE  C34  N36  single    1.349  0.020  1.349
 HRE  C35  C37  single    1.411  0.020  1.411
 HRE  C30  C25  single    1.427  0.020  1.427
 HRE  N36  C33  single    1.379  0.020  1.379
 HRE  C27  C25  aromatic  1.397  0.020  1.397
 HRE  C27  C24  aromatic  1.381  0.020  1.381
 HRE  C37  C32  double    1.361  0.020  1.361
 HRE  C25  C26  aromatic  1.392  0.020  1.392
 HRE  C24  C23  aromatic  1.393  0.020  1.393
 HRE  C33  C32  single    1.449  0.020  1.449
 HRE  C33  O38  double    1.224  0.020  1.224
 HRE  C32  N20  single    1.399  0.020  1.399
 HRE  C26  C28  aromatic  1.386  0.020  1.386
 HRE  C23  C28  aromatic  1.388  0.020  1.388
 HRE  C23  C21  single    1.509  0.020  1.509
 HRE  N20  C21  single    1.474  0.020  1.474
 HRE  N20  C19  single    1.378  0.020  1.378
 HRE  C21  C17  single    1.490  0.020  1.490
 HRE  C19  O22  double    1.211  0.020  1.211
 HRE  C19  C18  single    1.468  0.020  1.468
 HRE  C17  C18  aromatic  1.385  0.020  1.385
 HRE  C17  C9   aromatic  1.370  0.020  1.370
 HRE  C18  N8   aromatic  1.312  0.020  1.312
 HRE  C11  C10  single    1.529  0.020  1.529
 HRE  C12  C10  single    1.530  0.020  1.530
 HRE  C9   C10  single    1.498  0.020  1.498
 HRE  C9   N7   aromatic  1.371  0.020  1.371
 HRE  N8   N7   aromatic  1.341  0.020  1.341
 HRE  N7   C6   single    1.409  0.020  1.409
 HRE  O13  C14  single    1.427  0.020  1.427
 HRE  O13  C5   single    1.317  0.020  1.317
 HRE  C6   C5   aromatic  1.405  0.020  1.405
 HRE  C6   C1   aromatic  1.377  0.020  1.377
 HRE  C5   N4   aromatic  1.307  0.020  1.307
 HRE  C1   N2   aromatic  1.322  0.020  1.322
 HRE  N4   C3   aromatic  1.343  0.020  1.343
 HRE  N2   C3   aromatic  1.341  0.020  1.341
 HRE  C3   N15  single    1.341  0.020  1.341
 HRE  N15  C16  single    1.449  0.020  1.449
 HRE  N15  C29  single    1.449  0.020  1.449
 HRE  C1   H1   single    0.930  0.020  1.080
 HRE  C11  H2   single    0.970  0.020  1.090
 HRE  C11  H3   single    0.970  0.020  1.090
 HRE  C11  H4   single    0.970  0.020  1.090
 HRE  C12  H5   single    0.970  0.020  1.090
 HRE  C12  H6   single    0.970  0.020  1.090
 HRE  C12  H7   single    0.970  0.020  1.090
 HRE  C14  H8   single    0.970  0.020  1.090
 HRE  C14  H9   single    0.970  0.020  1.090
 HRE  C14  H10  single    0.970  0.020  1.090
 HRE  C16  H11  single    0.970  0.020  1.090
 HRE  C16  H12  single    0.970  0.020  1.090
 HRE  C16  H13  single    0.970  0.020  1.090
 HRE  C21  H14  single    0.970  0.020  1.090
 HRE  C24  H15  single    0.930  0.020  1.080
 HRE  C26  H16  single    0.930  0.020  1.080
 HRE  C27  H17  single    0.930  0.020  1.080
 HRE  C28  H18  single    0.930  0.020  1.080
 HRE  C29  H19  single    0.970  0.020  1.090
 HRE  C29  H20  single    0.970  0.020  1.090
 HRE  C29  H21  single    0.970  0.020  1.090
 HRE  C10  H22  single    0.970  0.020  1.090
 HRE  C34  H24  single    0.930  0.020  1.080
 HRE  C37  H25  single    0.930  0.020  1.080
 HRE  N36  H23  single    0.860  0.020  1.020

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
 HRE  H1   C1   C6   119.74  3.000
 HRE  H1   C1   N2   116.88  3.000
 HRE  C6   C1   N2   123.37  3.000
 HRE  N15  C3   N4   117.09  3.000
 HRE  N15  C3   N2   117.84  3.000
 HRE  N4   C3   N2   125.07  3.000
 HRE  H4   C11  H3   108.43  3.000
 HRE  H4   C11  H2   107.14  3.000
 HRE  H3   C11  H2   107.71  3.000
 HRE  H4   C11  C10  112.32  3.000
 HRE  H3   C11  C10  112.02  3.000
 HRE  H2   C11  C10  109.01  3.000
 HRE  H7   C12  H6   107.87  3.000
 HRE  H7   C12  H5   107.56  3.000
 HRE  H6   C12  H5   108.03  3.000
 HRE  H7   C12  C10  109.94  3.000
 HRE  H6   C12  C10  111.40  3.000
 HRE  H5   C12  C10  111.87  3.000
 HRE  H10  C14  H9   109.71  3.000
 HRE  H10  C14  H8   109.67  3.000
 HRE  H9   C14  H8   108.97  3.000
 HRE  H10  C14  O13  105.65  3.000
 HRE  H9   C14  O13  111.48  3.000
 HRE  H8   C14  O13  111.31  3.000
 HRE  H13  C16  H12  108.22  3.000
 HRE  H13  C16  H11  108.01  3.000
 HRE  H12  C16  H11  108.22  3.000
 HRE  H13  C16  N15  112.20  3.000
 HRE  H12  C16  N15  108.65  3.000
 HRE  H11  C16  N15  111.42  3.000
 HRE  C9   C17  C21  143.71  3.000
 HRE  C9   C17  C18  105.76  3.000
 HRE  C21  C17  C18  110.53  3.000
 HRE  N8   C18  C19  136.77  3.000
 HRE  N8   C18  C17  113.09  3.000
 HRE  C19  C18  C17  110.13  3.000
 HRE  O22  C19  N20  125.97  3.000
 HRE  O22  C19  C18  130.31  3.000
 HRE  N20  C19  C18  103.72  3.000
 HRE  H14  C21  N20  109.30  3.000
 HRE  H14  C21  C23  109.51  3.000
 HRE  N20  C21  C23  111.62  3.000
 HRE  H14  C21  C17  112.02  3.000
 HRE  N20  C21  C17  100.10  3.000
 HRE  C23  C21  C17  113.95  3.000
 HRE  C28  C23  C24  119.64  3.000
 HRE  C28  C23  C21  119.97  3.000
 HRE  C24  C23  C21  120.39  3.000
 HRE  H15  C24  C27  119.05  3.000
 HRE  H15  C24  C23  120.51  3.000
 HRE  C27  C24  C23  120.44  3.000
 HRE  C30  C25  C27  119.72  3.000
 HRE  C27  C25  C26  120.48  3.000
 HRE  C30  C25  C26  119.80  3.000
 HRE  H16  C26  C28  120.24  3.000
 HRE  H16  C26  C25  120.44  3.000
 HRE  C28  C26  C25  119.31  3.000
 HRE  H17  C27  C25  120.16  3.000
 HRE  H17  C27  C24  120.33  3.000
 HRE  C25  C27  C24  119.51  3.000
 HRE  H18  C28  C26  119.41  3.000
 HRE  H18  C28  C23  119.97  3.000
 HRE  C26  C28  C23  120.62  3.000
 HRE  H21  C29  H20  108.30  3.000
 HRE  H21  C29  H19  107.86  3.000
 HRE  H20  C29  H19  108.36  3.000
 HRE  H21  C29  N15  111.20  3.000
 HRE  H20  C29  N15  108.83  3.000
 HRE  H19  C29  N15  112.17  3.000
 HRE  N31  C30  C25  180.00  3.000
 HRE  C3   N2   C1   116.19  3.000
 HRE  C5   N4   C3   117.73  3.000
 HRE  O13  C5   C6   117.60  3.000
 HRE  C6   C5   N4   121.73  3.000
 HRE  O13  C5   N4   120.66  3.000
 HRE  N7   C6   C5   121.23  3.000
 HRE  C5   C6   C1   115.88  3.000
 HRE  N7   C6   C1   122.82  3.000
 HRE  C9   N7   N8   114.03  3.000
 HRE  N8   N7   C6   118.17  3.000
 HRE  C9   N7   C6   127.68  3.000
 HRE  N7   N8   C18  103.11  3.000
 HRE  C10  C9   N7   126.95  3.000
 HRE  N7   C9   C17  104.01  3.000
 HRE  C10  C9   C17  129.02  3.000
 HRE  H22  C10  C9   104.04  3.000
 HRE  H22  C10  C12  107.00  3.000
 HRE  C9   C10  C12  111.67  3.000
 HRE  H22  C10  C11  106.84  3.000
 HRE  C9   C10  C11  114.98  3.000
 HRE  C12  C10  C11  111.58  3.000
 HRE  C5   O13  C14  118.32  3.000
 HRE  C29  N15  C16  119.83  3.000
 HRE  C29  N15  C3   119.91  3.000
 HRE  C16  N15  C3   119.67  3.000
 HRE  C32  N20  C21  121.32  3.000
 HRE  C21  N20  C19  115.50  3.000
 HRE  C32  N20  C19  123.18  3.000
 HRE  C37  C32  C33  121.41  3.000
 HRE  C33  C32  N20  117.43  3.000
 HRE  C37  C32  N20  121.16  3.000
 HRE  O38  C33  N36  121.22  3.000
 HRE  O38  C33  C32  125.36  3.000
 HRE  N36  C33  C32  113.42  3.000
 HRE  H24  C34  N36  116.57  3.000
 HRE  H24  C34  C35  123.78  3.000
 HRE  N36  C34  C35  119.65  3.000
 HRE  CL   C35  C37  120.22  3.000
 HRE  C37  C35  C34  118.99  3.000
 HRE  CL   C35  C34  120.78  3.000
 HRE  H23  N36  C34  117.69  3.000
 HRE  H23  N36  C33  116.27  3.000
 HRE  C34  N36  C33  126.02  3.000
 HRE  H25  C37  C35  119.56  3.000
 HRE  H25  C37  C32  119.96  3.000
 HRE  C35  C37  C32  120.47  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
 HRE  CONST_03  N4   C5   C6   C1      0.00   0.0  0
 HRE  CONST_04  N4   C3   N2   C1      0.00   0.0  0
 HRE  CONST_05  C6   C5   N4   C3      0.00   0.0  0
 HRE  CONST_06  C6   C1   N2   C3      0.00   0.0  0
 HRE  CONST_07  N7   N8   C18  C17     0.00   0.0  0
 HRE  CONST_08  N8   N7   C9   C17     0.00   0.0  0
 HRE  CONST_09  C6   N7   C9   C17   180.00   0.0  0
 HRE  CONST_10  N7   C9   C17  C18     0.00   0.0  0
 HRE  CONST_11  C9   N7   N8   C18     0.00   0.0  0
 HRE  CONST_12  C6   N7   N8   C18   180.00   0.0  0
 HRE  CONST_13  C25  C27  C24  C23     0.00   0.0  0
 HRE  CONST_14  C25  C26  C28  C23     0.00   0.0  0
 HRE  CONST_15  C26  C25  C27  C24     0.00   0.0  0
 HRE  CONST_16  C26  C28  C23  C24     0.00   0.0  0
 HRE  CONST_17  C28  C26  C25  C27     0.00   0.0  0
 HRE  CONST_18  C28  C23  C24  C27     0.00   0.0  0
 HRE  CONST_19  N7   C6   C1   N2    180.00   0.0  0
 HRE  CONST_20  C5   C6   C1   N2      0.00   0.0  0
 HRE  CONST_21  C5   N4   C3   N2      0.00   0.0  0
 HRE  CONST_22  N7   C6   C5   N4    180.00   0.0  0
 HRE  CONST_25  C9   C17  C18  N8      0.00   0.0  0
 HRE  CONST_26  C27  C24  C23  C21   180.00   0.0  0
 HRE  CONST_27  C26  C28  C23  C21   180.00   0.0  0
 HRE  CONST_28  C32  N20  C19  C18   180.00   0.0  0
 HRE  CONST_29  C21  N20  C19  C18     0.00   0.0  0
 HRE  CONST_30  C34  N36  C33  C32     0.00   0.0  0
 HRE  CONST_31  O13  C5   C6   C1    180.00   0.0  0
 HRE  CONST_32  N15  C3   N2   C1    180.00   0.0  0
 HRE  CONST_33  O13  C5   N4   C3    180.00   0.0  0
 HRE  CONST_34  C10  C9   C17  C18   180.00   0.0  0
 HRE  CONST_35  C10  C9   C17  C21     0.00   0.0  0
 HRE  CONST_36  C30  C25  C27  C24   180.00   0.0  0
 HRE  CONST_37  C30  C25  C26  C28   180.00   0.0  0
 HRE  CONST_38  N15  C3   N4   C5    180.00   0.0  0
 HRE  CONST_39  C10  C9   N7   C6      0.00   0.0  0
 HRE  CONST_40  O13  C5   C6   N7      0.00   0.0  0
 HRE  CONST_41  C10  C9   N7   N8    180.00   0.0  0
 HRE  CONST_42  O22  C19  N20  C21   180.00   0.0  0
 HRE  CONST_43  C32  N20  C19  O22     0.00   0.0  0
 HRE  CONST_44  O38  C33  N36  C34   180.00   0.0  0
 HRE  CONST_45  H1   C1   N2   C3    180.00   0.0  0
 HRE  CONST_46  H15  C24  C23  C21     0.00   0.0  0
 HRE  CONST_47  H18  C28  C23  C21     0.00   0.0  0
 HRE  CONST_48  H17  C27  C24  C23   180.00   0.0  0
 HRE  CONST_49  H16  C26  C28  C23   180.00   0.0  0
 HRE  CONST_50  H23  N36  C33  C32   180.00   0.0  0
 HRE  CONST_51  N4   C3   N15  C16   180.00   0.0  0
 HRE  CONST_52  N2   C3   N15  C16     0.00   0.0  0
 HRE  CONST_53  N4   C3   N15  C29     0.00   0.0  0
 HRE  CONST_54  N2   C3   N15  C29   180.00   0.0  0
 HRE  Var_01    C37  C32  N20  C19    64.05  30.0  3
 HRE  Var_02    C17  C9   C10  C11   130.98  30.0  2
 HRE  Var_03    C6   C5   O13  C14  -179.09  30.0  2
 HRE  Var_04    H11  C16  N15  C3     56.14  30.0  3
 HRE  Var_05    H19  C29  N15  C3     69.82  30.0  3
 HRE  Var_06    H8   C14  O13  C5    -63.44  30.0  3
 HRE  Var_07    H2   C11  C10  C9   -164.02  30.0  3
 HRE  Var_08    H5   C12  C10  C9    -66.80  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
 HRE  chir_01  C21  C23  N20  C17  positiv

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
 HRE  plan-1  C21  0.020
 HRE  plan-1  C23  0.020
 HRE  plan-1  C24  0.020
 HRE  plan-1  C25  0.020
 HRE  plan-1  C26  0.020
 HRE  plan-1  C27  0.020
 HRE  plan-1  C28  0.020
 HRE  plan-1  C30  0.020
 HRE  plan-1  N31  0.020
 HRE  plan-1  H15  0.020
 HRE  plan-1  H16  0.020
 HRE  plan-1  H17  0.020
 HRE  plan-1  H18  0.020
 HRE  plan-2  C1   0.020
 HRE  plan-2  C3   0.020
 HRE  plan-2  N2   0.020
 HRE  plan-2  N4   0.020
 HRE  plan-2  C5   0.020
 HRE  plan-2  C6   0.020
 HRE  plan-2  N7   0.020
 HRE  plan-2  O13  0.020
 HRE  plan-2  N15  0.020
 HRE  plan-2  H1   0.020
 HRE  plan-3  N20  0.020
 HRE  plan-3  C32  0.020
 HRE  plan-3  C33  0.020
 HRE  plan-3  C34  0.020
 HRE  plan-3  C35  0.020
 HRE  plan-3  N36  0.020
 HRE  plan-3  C37  0.020
 HRE  plan-3  O38  0.020
 HRE  plan-3  CL   0.020
 HRE  plan-3  H24  0.020
 HRE  plan-3  H25  0.020
 HRE  plan-3  H23  0.020
 HRE  plan-4  C3   0.020
 HRE  plan-4  C16  0.020
 HRE  plan-4  C29  0.020
 HRE  plan-4  N15  0.020
 HRE  plan-5  C17  0.020
 HRE  plan-5  C18  0.020
 HRE  plan-5  C19  0.020
 HRE  plan-5  C21  0.020
 HRE  plan-5  C6   0.020
 HRE  plan-5  N7   0.020
 HRE  plan-5  N8   0.020
 HRE  plan-5  C9   0.020
 HRE  plan-5  C10  0.020
 HRE  plan-5  N20  0.020
 HRE  plan-5  C32  0.020
 HRE  plan-5  O22  0.020

