# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:17:06 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1scc(c1C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
#
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
 1BC  1BC  2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one  ligand  65  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1BC
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
 1BC  CL1  CL  CL    0  -0.126  -6.7362   0.0956   0.3604
 1BC  C1   C   CR6   0  -0.034  -5.0102   0.1429   0.5051
 1BC  C6   C   CR16  0  -0.217  -4.2658   0.8264  -0.4458
 1BC  C5   C   CR16  0  -0.287  -2.8888   0.8507  -0.3191
 1BC  C4   C   CR6   0   0.005  -2.2549   0.2034   0.7378
 1BC  C12  C   C     0   0.484  -0.7740   0.2408   0.8491
 1BC  N11  N   NH1   0  -0.672  -0.2322  -0.6013   1.7705
 1BC  C10  C   CT    0   0.045  -0.9638  -1.7052   2.3913
 1BC  C28  C   CH3   0  -0.659  -0.1732  -2.1556   3.6130
 1BC  C27  C   CH3   0  -0.626  -1.1217  -2.8716   1.4145
 1BC  C9   C   CH2   0  -0.480  -2.3235  -1.1630   2.8238
 1BC  C3   C   CR6   0   0.110  -3.0170  -0.4818   1.6840
 1BC  C2   C   CR16  0  -0.282  -4.4015  -0.5101   1.5625
 1BC  N13  N   N     0  -0.439  -0.1526   1.0799   0.1106
 1BC  C14  C   CH1   0  -0.200   1.2698   1.1658   0.1051
 1BC  C15  C   CH2   0  -0.559   1.8148   0.5206  -1.1938
 1BC  C11  C   CR5   0   0.174   1.5190  -0.9439  -1.2929
 1BC  C13  C   CR5   0   0.173   2.1984  -1.9723  -0.5486
 1BC  C16  C   CR15  0  -0.587   1.7579  -3.2206  -0.8856
 1BC  S17  S   S2    0   0.213   0.5102  -3.1682  -2.0513
 1BC  C18  C   CR5   0  -0.223   0.5591  -1.4493  -2.1246
 1BC  C19  C   CH2   0  -0.517  -0.3407  -0.7134  -3.0652
 1BC  C20  C   CH2   0  -0.412   0.2867  -0.4833  -4.4419
 1BC  C21  C   CH3   0  -0.668  -0.6327   0.2982  -5.3679
 1BC  C23  C   CR5   0  -0.173   3.1908  -1.7613   0.5049
 1BC  C24  C   CR15  0  -0.003   3.3709  -2.5664   1.6164
 1BC  N25  N   NR15  0  -0.425   4.3846  -2.0396   2.3147
 1BC  N26  N   N     0  -0.263   4.8878  -0.9455   1.7592
 1BC  C29  C   CR15  0  -0.116   4.1774  -0.7605   0.6634
 1BC  C30  C   C     0   0.408   1.7361   2.5970   0.1478
 1BC  N31  N   N     0  -0.424   0.8947   3.5633   0.1482
 1BC  C32  C   C     0   0.464   1.3712   4.8666   0.1500
 1BC  C33  C   CH2   0  -0.683   2.8218   5.0749  -0.1820
 1BC  C34  C   C1    0   0.023   3.6312   3.8546   0.0389
 1BC  N35  N   N     0  -0.386   3.1331   2.6952   0.2045
 1BC  O36  O   O     0  -0.408   0.6236   5.7887   0.3803
 1BC  H1   H   HCR6  0   0.279  -4.7508   1.3255  -1.2733
 1BC  H2   H   HCR6  0   0.262  -2.2892   1.3758  -1.0493
 1BC  H3   H   HNH1  0   0.388   0.7665  -0.7359   1.7321
 1BC  H4   H   HCH3  0   0.240  -0.0524  -1.3427   4.3303
 1BC  H5   H   HCH3  0   0.241  -0.6834  -2.9795   4.1128
 1BC  H6   H   HCH3  0   0.232   0.8206  -2.5100   3.3294
 1BC  H7   H   HCH3  0   0.241  -0.1440  -3.2243   1.0854
 1BC  H8   H   HCH3  0   0.228  -1.6478  -3.7036   1.8847
 1BC  H9   H   HCH3  0   0.233  -1.6756  -2.5789   0.5217
 1BC  H10  H   HCH2  0   0.260  -2.9381  -1.9735   3.2197
 1BC  H11  H   HCH2  0   0.267  -2.1794  -0.4444   3.6378
 1BC  H12  H   HCR6  0   0.274  -4.9963  -1.0447   2.2921
 1BC  H13  H   HCH1  0   0.247   1.7864   0.6916   0.9546
 1BC  H14  H   HCH2  0   0.271   1.3628   1.0484  -2.0347
 1BC  H15  H   HCH2  0   0.272   2.8877   0.6922  -1.2734
 1BC  H16  H   HCR5  0   0.285   2.1024  -4.1660  -0.4947
 1BC  H17  H   HCH2  0   0.249  -1.2817  -1.2580  -3.1819
 1BC  H18  H   HCH2  0   0.251  -0.6101   0.2452  -2.6154
 1BC  H19  H   HCH2  0   0.224   1.2333   0.0515  -4.3218
 1BC  H20  H   HCH2  0   0.223   0.5380  -1.4482  -4.8902
 1BC  H21  H   HCH3  0   0.232  -0.1646   0.4718  -6.3370
 1BC  H22  H   HCH3  0   0.221  -1.5680  -0.2365  -5.5428
 1BC  H23  H   HCH3  0   0.221  -0.8844   1.2712  -4.9420
 1BC  H24  H   HCR5  0   0.290   2.8545  -3.4540   1.9448
 1BC  H25  H   HNR5  0   0.424   4.7638  -2.3838   3.1823
 1BC  H26  H   HCR5  0   0.256   4.3932   0.0813   0.0248
 1BC  H27  H   HCH2  0   0.341   2.9093   5.3464  -1.2439
 1BC  H28  H   HCH2  0   0.322   3.2387   5.9229   0.3645
 1BC  H29  H   H     0   0.297   4.7130   3.9524   0.0557

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
 1BC  CL1  C1   single    1.733  0.020  1.733
 1BC  C6   C1   aromatic  1.388  0.020  1.388
 1BC  C6   C5   aromatic  1.383  0.020  1.383
 1BC  C34  C33  single    1.481  0.020  1.481
 1BC  C34  N35  double    1.273  0.020  1.273
 1BC  C1   C2   aromatic  1.384  0.020  1.384
 1BC  C33  C32  single    1.503  0.020  1.503
 1BC  C5   C4   aromatic  1.392  0.020  1.392
 1BC  N26  N25  aromatic  1.326  0.020  1.326
 1BC  N26  C29  aromatic  1.319  0.020  1.319
 1BC  N35  C30  single    1.402  0.020  1.402
 1BC  C2   C3   aromatic  1.390  0.020  1.390
 1BC  N25  C24  aromatic  1.339  0.020  1.339
 1BC  C32  O36  double    1.209  0.020  1.209
 1BC  C32  N31  single    1.388  0.020  1.388
 1BC  C4   C3   aromatic  1.395  0.020  1.395
 1BC  C4   C12  single    1.486  0.020  1.486
 1BC  C29  C23  aromatic  1.414  0.020  1.414
 1BC  C3   C9   single    1.498  0.020  1.498
 1BC  C30  N31  double    1.281  0.020  1.281
 1BC  C30  C14  single    1.506  0.020  1.506
 1BC  N13  C12  double    1.279  0.020  1.279
 1BC  N13  C14  single    1.425  0.020  1.425
 1BC  C12  N11  single    1.361  0.020  1.361
 1BC  C24  C23  aromatic  1.384  0.020  1.384
 1BC  C23  C13  single    1.463  0.020  1.463
 1BC  C14  C15  single    1.549  0.020  1.549
 1BC  C15  C11  single    1.497  0.020  1.497
 1BC  C9   C10  single    1.526  0.020  1.526
 1BC  N11  C10  single    1.463  0.020  1.463
 1BC  C10  C27  single    1.530  0.020  1.530
 1BC  C10  C28  single    1.523  0.020  1.523
 1BC  C13  C11  aromatic  1.440  0.020  1.440
 1BC  C13  C16  aromatic  1.366  0.020  1.366
 1BC  C11  C18  aromatic  1.367  0.020  1.367
 1BC  C16  S17  aromatic  1.708  0.020  1.708
 1BC  C18  C19  single    1.495  0.020  1.495
 1BC  C18  S17  aromatic  1.721  0.020  1.721
 1BC  C19  C20  single    1.530  0.020  1.530
 1BC  C20  C21  single    1.521  0.020  1.521
 1BC  C6   H1   single    0.930  0.020  1.080
 1BC  C5   H2   single    0.930  0.020  1.080
 1BC  N11  H3   single    0.890  0.020  1.040
 1BC  C28  H4   single    0.970  0.020  1.090
 1BC  C28  H5   single    0.970  0.020  1.090
 1BC  C28  H6   single    0.970  0.020  1.090
 1BC  C27  H7   single    0.970  0.020  1.090
 1BC  C27  H8   single    0.970  0.020  1.090
 1BC  C27  H9   single    0.970  0.020  1.090
 1BC  C9   H10  single    0.970  0.020  1.090
 1BC  C9   H11  single    0.970  0.020  1.090
 1BC  C2   H12  single    0.930  0.020  1.080
 1BC  C14  H13  single    0.970  0.020  1.090
 1BC  C15  H14  single    0.970  0.020  1.090
 1BC  C15  H15  single    0.970  0.020  1.090
 1BC  C16  H16  single    0.930  0.020  1.080
 1BC  C19  H17  single    0.970  0.020  1.090
 1BC  C19  H18  single    0.970  0.020  1.090
 1BC  C20  H19  single    0.970  0.020  1.090
 1BC  C20  H20  single    0.970  0.020  1.090
 1BC  C21  H21  single    0.970  0.020  1.090
 1BC  C21  H22  single    0.970  0.020  1.090
 1BC  C21  H23  single    0.970  0.020  1.090
 1BC  C24  H24  single    0.930  0.020  1.080
 1BC  N25  H25  single    0.860  0.020  1.020
 1BC  C29  H26  single    0.930  0.020  1.080
 1BC  C33  H27  single    0.970  0.020  1.090
 1BC  C33  H28  single    0.970  0.020  1.090
 1BC  C34  H29  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
 1BC  C2   C1   C6   121.34  3.000
 1BC  C2   C1   CL1  119.28  3.000
 1BC  C6   C1   CL1  119.38  3.000
 1BC  H1   C6   C5   120.57  3.000
 1BC  H1   C6   C1   120.74  3.000
 1BC  C5   C6   C1   118.68  3.000
 1BC  H2   C5   C4   119.08  3.000
 1BC  H2   C5   C6   119.93  3.000
 1BC  C4   C5   C6   120.98  3.000
 1BC  C3   C4   C12  120.41  3.000
 1BC  C12  C4   C5   119.94  3.000
 1BC  C3   C4   C5   119.64  3.000
 1BC  N13  C12  N11  127.12  3.000
 1BC  N11  C12  C4   115.60  3.000
 1BC  N13  C12  C4   117.24  3.000
 1BC  H3   N11  C10  114.26  3.000
 1BC  H3   N11  C12  116.81  3.000
 1BC  C10  N11  C12  123.73  3.000
 1BC  C9   C10  C27  111.09  3.000
 1BC  C27  C10  C28  109.89  3.000
 1BC  C9   C10  C28  109.88  3.000
 1BC  C28  C10  N11  107.70  3.000
 1BC  C27  C10  N11  110.87  3.000
 1BC  C9   C10  N11  107.32  3.000
 1BC  H6   C28  H5   107.43  3.000
 1BC  H6   C28  H4   108.15  3.000
 1BC  H5   C28  H4   108.27  3.000
 1BC  H6   C28  C10  111.09  3.000
 1BC  H5   C28  C10  110.38  3.000
 1BC  H4   C28  C10  111.38  3.000
 1BC  H9   C27  H8   108.21  3.000
 1BC  H9   C27  H7   107.17  3.000
 1BC  H8   C27  H7   108.41  3.000
 1BC  H9   C27  C10  111.75  3.000
 1BC  H8   C27  C10  110.87  3.000
 1BC  H7   C27  C10  110.29  3.000
 1BC  H11  C9   H10  106.96  3.000
 1BC  H11  C9   C3   109.15  3.000
 1BC  H10  C9   C3   110.66  3.000
 1BC  H11  C9   C10  109.06  3.000
 1BC  H10  C9   C10  109.91  3.000
 1BC  C3   C9   C10  111.00  3.000
 1BC  C2   C3   C9   121.22  3.000
 1BC  C9   C3   C4   119.11  3.000
 1BC  C2   C3   C4   119.66  3.000
 1BC  H12  C2   C3   119.90  3.000
 1BC  H12  C2   C1   120.42  3.000
 1BC  C3   C2   C1   119.69  3.000
 1BC  C14  N13  C12  121.80  3.000
 1BC  H13  C14  C30  104.01  3.000
 1BC  H13  C14  C15  107.59  3.000
 1BC  C30  C14  C15  108.10  3.000
 1BC  H13  C14  N13  116.05  3.000
 1BC  C15  C14  N13  109.23  3.000
 1BC  C30  C14  N13  111.49  3.000
 1BC  H15  C15  H14  105.99  3.000
 1BC  H15  C15  C11  110.11  3.000
 1BC  H14  C15  C11  109.90  3.000
 1BC  H15  C15  C14  110.00  3.000
 1BC  H14  C15  C14  107.40  3.000
 1BC  C11  C15  C14  113.16  3.000
 1BC  C18  C11  C13  112.44  3.000
 1BC  C18  C11  C15  122.73  3.000
 1BC  C13  C11  C15  124.83  3.000
 1BC  C23  C13  C16  121.90  3.000
 1BC  C16  C13  C11  111.90  3.000
 1BC  C23  C13  C11  126.12  3.000
 1BC  H16  C16  S17  120.47  3.000
 1BC  H16  C16  C13  127.45  3.000
 1BC  S17  C16  C13  112.08  3.000
 1BC  C18  S17  C16   92.23  3.000
 1BC  C19  C18  S17  120.08  3.000
 1BC  S17  C18  C11  111.30  3.000
 1BC  C19  C18  C11  128.56  3.000
 1BC  H18  C19  H17  105.59  3.000
 1BC  H18  C19  C20  109.85  3.000
 1BC  H17  C19  C20  109.37  3.000
 1BC  H18  C19  C18  108.74  3.000
 1BC  H17  C19  C18  109.86  3.000
 1BC  C20  C19  C18  113.15  3.000
 1BC  H20  C20  H19  106.13  3.000
 1BC  H20  C20  C21  110.04  3.000
 1BC  H19  C20  C21  109.80  3.000
 1BC  H20  C20  C19  109.30  3.000
 1BC  H19  C20  C19  109.24  3.000
 1BC  C21  C20  C19  112.15  3.000
 1BC  H23  C21  H22  107.56  3.000
 1BC  H23  C21  H21  107.69  3.000
 1BC  H22  C21  H21  107.67  3.000
 1BC  H23  C21  C20  111.09  3.000
 1BC  H22  C21  C20  111.34  3.000
 1BC  H21  C21  C20  111.31  3.000
 1BC  C29  C23  C24  103.34  3.000
 1BC  C24  C23  C13  125.64  3.000
 1BC  C29  C23  C13  131.01  3.000
 1BC  H24  C24  N25  121.85  3.000
 1BC  H24  C24  C23  131.39  3.000
 1BC  N25  C24  C23  106.76  3.000
 1BC  H25  N25  N26  119.98  3.000
 1BC  H25  N25  C24  126.85  3.000
 1BC  N26  N25  C24  113.17  3.000
 1BC  C29  N26  N25  105.03  3.000
 1BC  H26  C29  N26  119.58  3.000
 1BC  H26  C29  C23  128.73  3.000
 1BC  N26  C29  C23  111.69  3.000
 1BC  N35  C30  N31  127.00  3.000
 1BC  N31  C30  C14  120.89  3.000
 1BC  N35  C30  C14  112.11  3.000
 1BC  C32  N31  C30  118.87  3.000
 1BC  O36  C32  C33  122.22  3.000
 1BC  O36  C32  N31  120.27  3.000
 1BC  C33  C32  N31  117.48  3.000
 1BC  H28  C33  H27  105.15  3.000
 1BC  H28  C33  C34  110.90  3.000
 1BC  H27  C33  C34  107.70  3.000
 1BC  H28  C33  C32  111.45  3.000
 1BC  H27  C33  C32  108.93  3.000
 1BC  C34  C33  C32  112.36  3.000
 1BC  H29  C34  N35  118.01  3.000
 1BC  H29  C34  C33  118.19  3.000
 1BC  N35  C34  C33  123.79  3.000
 1BC  C34  N35  C30  116.65  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
 1BC  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 1BC  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 1BC  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 1BC  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 1BC  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 1BC  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 1BC  CONST_09  S17  C16  C13  C11     0.00   0.0  0
 1BC  CONST_10  C16  S17  C18  C11     0.00   0.0  0
 1BC  CONST_11  N26  C29  C23  C13   180.00   0.0  0
 1BC  CONST_12  N25  C24  C23  C13   180.00   0.0  0
 1BC  CONST_13  S17  C18  C11  C13     0.00   0.0  0
 1BC  CONST_14  C18  S17  C16  C13     0.00   0.0  0
 1BC  CONST_17  C18  C11  C13  C16     0.00   0.0  0
 1BC  CONST_18  C23  C13  C16  S17   180.00   0.0  0
 1BC  CONST_19  C23  C13  C11  C18   180.00   0.0  0
 1BC  CONST_20  N25  N26  C29  C23     0.00   0.0  0
 1BC  CONST_21  N26  N25  C24  C23     0.00   0.0  0
 1BC  CONST_22  C29  N26  N25  C24     0.00   0.0  0
 1BC  CONST_23  N26  C29  C23  C24     0.00   0.0  0
 1BC  CONST_24  C29  C23  C24  N25     0.00   0.0  0
 1BC  CONST_25  C10  N11  C12  C4      0.00   0.0  0
 1BC  CONST_26  C34  N35  C30  N31     0.00   0.0  0
 1BC  CONST_27  N35  C30  N31  C32     0.00   0.0  0
 1BC  CONST_28  C5   C6   C1   CL1   180.00   0.0  0
 1BC  CONST_29  C3   C2   C1   CL1   180.00   0.0  0
 1BC  CONST_30  C23  C13  C11  C15     0.00   0.0  0
 1BC  CONST_31  C16  C13  C11  C15   180.00   0.0  0
 1BC  CONST_32  S17  C18  C11  C15   180.00   0.0  0
 1BC  CONST_33  C19  C18  C11  C13   180.00   0.0  0
 1BC  CONST_34  C19  C18  S17  C16   180.00   0.0  0
 1BC  CONST_35  N13  C12  N11  C10   180.00   0.0  0
 1BC  CONST_36  C34  N35  C30  C14   180.00   0.0  0
 1BC  CONST_37  C32  N31  C30  C14   180.00   0.0  0
 1BC  CONST_38  H2   C5   C6   C1    180.00   0.0  0
 1BC  CONST_39  H12  C2   C1   C6    180.00   0.0  0
 1BC  CONST_40  H1   C6   C5   C4    180.00   0.0  0
 1BC  CONST_41  H16  C16  C13  C11   180.00   0.0  0
 1BC  CONST_42  H26  C29  C23  C13     0.00   0.0  0
 1BC  CONST_43  H24  C24  C23  C13     0.00   0.0  0
 1BC  CONST_44  H25  N25  C24  C23   180.00   0.0  0
 1BC  CONST_45  H3   N11  C12  C4    180.00   0.0  0
 1BC  CONST_46  C14  N13  C12  C4    180.00   0.0  0
 1BC  CONST_47  C14  N13  C12  N11     0.00   0.0  0
 1BC  Var_01    N11  C12  C4   C5   -169.15  30.0  1
 1BC  Var_02    C10  C9   C3   C4    -33.68  30.0  1
 1BC  Var_03    C9   C10  N11  C12   -46.36  30.0  1
 1BC  Var_04    C3   C9   C10  N11    52.61  30.0  1
 1BC  Var_05    C33  C34  N35  C30     1.05  30.0  1
 1BC  Var_06    C33  C32  N31  C30    14.48  30.0  1
 1BC  Var_07    C34  C33  C32  N31   -21.84  30.0  1
 1BC  Var_08    N35  C34  C33  C32    14.39  30.0  1
 1BC  Var_09    C13  C11  C15  C14   -75.06  30.0  2
 1BC  Var_10    C20  C19  C18  C11    86.71  30.0  2
 1BC  Var_11    H7   C27  C10  N11    58.64  30.0  3
 1BC  Var_12    H4   C28  C10  N11    59.55  30.0  3
 1BC  Var_13    C21  C20  C19  C18  -178.50  30.0  3
 1BC  Var_14    H21  C21  C20  C19   178.84  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
 1BC  chir_01  C14  C30  N13  C15  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
 1BC  plan-1  C15  0.020
 1BC  plan-1  C11  0.020
 1BC  plan-1  C13  0.020
 1BC  plan-1  C16  0.020
 1BC  plan-1  S17  0.020
 1BC  plan-1  C18  0.020
 1BC  plan-1  C19  0.020
 1BC  plan-1  C23  0.020
 1BC  plan-1  H16  0.020
 1BC  plan-2  C13  0.020
 1BC  plan-2  C23  0.020
 1BC  plan-2  C24  0.020
 1BC  plan-2  N25  0.020
 1BC  plan-2  N26  0.020
 1BC  plan-2  C29  0.020
 1BC  plan-2  H24  0.020
 1BC  plan-2  H25  0.020
 1BC  plan-2  H26  0.020
 1BC  plan-3  CL1  0.020
 1BC  plan-3  C1   0.020
 1BC  plan-3  C6   0.020
 1BC  plan-3  C5   0.020
 1BC  plan-3  C4   0.020
 1BC  plan-3  C12  0.020
 1BC  plan-3  C9   0.020
 1BC  plan-3  C3   0.020
 1BC  plan-3  C2   0.020
 1BC  plan-3  H1   0.020
 1BC  plan-3  H2   0.020
 1BC  plan-3  H12  0.020
 1BC  plan-4  N31  0.020
 1BC  plan-4  C32  0.020
 1BC  plan-4  C33  0.020
 1BC  plan-4  O36  0.020
 1BC  plan-5  C4   0.020
 1BC  plan-5  C12  0.020
 1BC  plan-5  N11  0.020
 1BC  plan-5  C10  0.020
 1BC  plan-5  N13  0.020
 1BC  plan-5  C14  0.020
 1BC  plan-5  H3   0.020
 1BC  plan-6  C14  0.020
 1BC  plan-6  C30  0.020
 1BC  plan-6  N31  0.020
 1BC  plan-6  C32  0.020
 1BC  plan-6  C34  0.020
 1BC  plan-6  N35  0.020

