# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jul 26 22:25:48 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
#
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
 QY7  QY7  '3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid'  ligand  66  32  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QY7
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
 QY7  C7   C   CR16  0  -0.448  -91.7839   5.7997  25.7661
 QY7  C6   C   CR16  0  -0.193  -94.7163   6.0787  31.0322
 QY7  C1   C   CR16  0  -0.333  -93.9850   6.7770  25.7129
 QY7  C5   C   CR16  0  -0.196  -97.0681   5.8069  30.5680
 QY7  C4   C   CR16  0  -0.286  -94.5122   5.7625  26.4877
 QY7  C3   C   CR16  0  -0.284  -94.4246   5.1120  30.0825
 QY7  C2   C   CR16  0  -0.312  -96.7570   4.8479  29.6148
 QY7  C8   C   CR56  0   0.188  -92.2873   4.7626  26.5558
 QY7  C9   C   CR6   0   0.112  -95.4385   4.4869  29.3647
 QY7  C10  C   CR6   0   0.171  -92.6251   6.8124  25.3424
 QY7  C11  C   CR56  0   0.314  -93.6464   4.7514  26.8995
 QY7  C12  C   CR5   0  -0.339  -91.7050   3.6022  27.1582
 QY7  C13  C   CR6   0  -0.055  -96.0398   6.4164  31.2685
 QY7  C14  C   CR5   0   0.414  -92.7163   2.9253  27.8069
 QY7  C15  C   C     0   0.586  -94.4218   0.3540  27.3162
 QY7  C16  C   CH3   0  -0.642  -92.1771   9.2797  25.2699
 QY7  C17  C   CH3   0  -0.644  -92.7933   8.0593  23.1567
 QY7  C18  C   CH3   0  -0.639  -92.1089   0.2804  26.4277
 QY7  C19  C   CH3   0  -0.641  -92.6262  -0.8653  28.5820
 QY7  C20  C   CH3   0  -0.619  -89.3458   5.4897  28.2961
 QY7  C21  C   CH3   0  -0.627  -89.6792   3.4839  29.7527
 QY7  C22  C   CH3   0  -0.641  -87.7033   3.6006  28.2182
 QY7  C24  C   CH2   0  -0.538  -92.6243   1.6241  28.5257
 QY7  C25  C   CH1   0  -0.328  -92.0909   7.9560  24.5098
 QY7  C26  C   CT    0  -0.210  -92.9509   0.3441  27.6978
 QY7  C27  C   CT    0  -0.202  -89.1681   3.9831  28.4094
 QY7  N28  N   NR5   0  -0.580  -93.8867   3.6314  27.6599
 QY7  O29  O   OH1   0  -0.595  -95.2169  -0.0394  28.3076
 QY7  O30  O   O     0  -0.435  -94.8501   0.7004  26.2434
 QY7  S31  S   S2    0  -0.039  -90.0369   3.1060  27.0259
 QY7  CL1  CL  CL    0  -0.130  -96.4134   7.6282  32.4511
 QY7  H1   H   HCR6  0   0.232  -90.7345   5.8086  25.4938
 QY7  H2   H   HCR6  0   0.281  -93.9158   6.5713  31.5680
 QY7  H3   H   HCR6  0   0.241  -94.6454   7.5697  25.3816
 QY7  H4   H   HCR6  0   0.281  -98.0983   6.0800  30.7513
 QY7  H5   H   HCR6  0   0.259  -95.5608   5.7662  26.7568
 QY7  H6   H   HCR6  0   0.261  -93.3867   4.8595  29.8994
 QY7  H7   H   HCR6  0   0.266  -97.5605   4.3813  29.0577
 QY7  H8   H   HCH3  0   0.227  -91.6518   9.2226  26.2244
 QY7  H9   H   HCH3  0   0.227  -91.7312  10.0899  24.6903
 QY7  H10  H   HCH3  0   0.218  -93.2141   9.5522  25.4758
 QY7  H11  H   HCH3  0   0.229  -92.7172   7.1282  22.5936
 QY7  H12  H   HCH3  0   0.217  -93.8532   8.2953  23.2713
 QY7  H13  H   HCH3  0   0.228  -92.3472   8.8515  22.5525
 QY7  H14  H   HCH3  0   0.236  -91.0507   0.2712  26.6879
 QY7  H15  H   HCH3  0   0.238  -92.3233  -0.6298  25.8660
 QY7  H16  H   HCH3  0   0.242  -92.2789   1.1305  25.7696
 QY7  H17  H   HCH3  0   0.242  -93.1176  -0.8159  29.5530
 QY7  H18  H   HCH3  0   0.244  -92.9154  -1.8003  28.1006
 QY7  H19  H   HCH3  0   0.238  -91.5502  -0.9041  28.7558
 QY7  H20  H   HCH3  0   0.231  -88.7609   5.9876  29.0738
 QY7  H21  H   HCH3  0   0.232  -89.0109   5.8626  27.3277
 QY7  H22  H   HCH3  0   0.238  -90.3879   5.7826  28.4283
 QY7  H23  H   HCH3  0   0.236  -89.1572   3.9961  30.5648
 QY7  H24  H   HCH3  0   0.236  -90.7459   3.6820  29.8718
 QY7  H25  H   HCH3  0   0.233  -89.5163   2.4118  29.8690
 QY7  H26  H   HCH3  0   0.241  -87.1007   4.0460  29.0123
 QY7  H27  H   HCH3  0   0.237  -87.5609   2.5195  28.2615
 QY7  H28  H   HCH3  0   0.238  -87.3155   3.9585  27.2629
 QY7  H29  H   HCH2  0   0.285  -95.9482   3.3343  27.6235
 QY7  H30  H   HCH2  0   0.290  -95.0905   2.4530  28.8611
 QY7  H31  H   HCH2  0   0.285  -91.5918   1.5139  28.8594
 QY7  H32  H   HCH2  0   0.275  -93.2336   1.6318  29.4334
 QY7  H33  H   HCH1  0   0.236  -91.0329   7.7504  24.3189
 QY7  H34  H   HOH1  0   0.480  -96.1430   0.0047  28.0245
 QY7  C23  C   CH2   0  -0.407  -95.1354   3.4126  28.3490

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
 QY7  C17  C25  single    1.528  0.020  1.528
 QY7  C25  C16  single    1.529  0.020  1.529
 QY7  C25  C10  single    1.512  0.020  1.512
 QY7  C10  C1   aromatic  1.410  0.020  1.410
 QY7  C10  C7   aromatic  1.383  0.020  1.383
 QY7  C1   C4   aromatic  1.381  0.020  1.381
 QY7  C7   C8   aromatic  1.397  0.020  1.397
 QY7  C4   C11  aromatic  1.393  0.020  1.393
 QY7  C8   C11  aromatic  1.402  0.020  1.402
 QY7  C8   C12  aromatic  1.431  0.020  1.431
 QY7  O30  C15  double    1.206  0.020  1.206
 QY7  C11  N28  aromatic  1.375  0.020  1.375
 QY7  C18  C26  single    1.525  0.020  1.525
 QY7  C12  S31  single    1.745  0.020  1.745
 QY7  C12  C14  aromatic  1.379  0.020  1.379
 QY7  S31  C27  single    1.854  0.020  1.854
 QY7  N28  C14  aromatic  1.375  0.020  1.375
 QY7  N28  C23  single    1.443  0.020  1.443
 QY7  C15  C26  single    1.520  0.020  1.520
 QY7  C15  O29  single    1.330  0.020  1.330
 QY7  C14  C24  single    1.489  0.020  1.489
 QY7  C23  C9   single    1.509  0.020  1.509
 QY7  C26  C24  single    1.559  0.020  1.559
 QY7  C26  C19  single    1.533  0.020  1.533
 QY7  C20  C27  single    1.521  0.020  1.521
 QY7  C27  C22  single    1.526  0.020  1.526
 QY7  C27  C21  single    1.521  0.020  1.521
 QY7  C9   C3   aromatic  1.391  0.020  1.391
 QY7  C9   C2   aromatic  1.390  0.020  1.390
 QY7  C3   C6   aromatic  1.386  0.020  1.386
 QY7  C2   C5   aromatic  1.387  0.020  1.387
 QY7  C6   C13  aromatic  1.386  0.020  1.386
 QY7  C5   C13  aromatic  1.385  0.020  1.385
 QY7  C13  CL1  single    1.734  0.020  1.734
 QY7  C7   H1   single    0.930  0.020  1.080
 QY7  C6   H2   single    0.930  0.020  1.080
 QY7  C1   H3   single    0.930  0.020  1.080
 QY7  C5   H4   single    0.930  0.020  1.080
 QY7  C4   H5   single    0.930  0.020  1.080
 QY7  C3   H6   single    0.930  0.020  1.080
 QY7  C2   H7   single    0.930  0.020  1.080
 QY7  C16  H8   single    0.970  0.020  1.090
 QY7  C16  H9   single    0.970  0.020  1.090
 QY7  C16  H10  single    0.970  0.020  1.090
 QY7  C17  H11  single    0.970  0.020  1.090
 QY7  C17  H12  single    0.970  0.020  1.090
 QY7  C17  H13  single    0.970  0.020  1.090
 QY7  C18  H14  single    0.970  0.020  1.090
 QY7  C18  H15  single    0.970  0.020  1.090
 QY7  C18  H16  single    0.970  0.020  1.090
 QY7  C19  H17  single    0.970  0.020  1.090
 QY7  C19  H18  single    0.970  0.020  1.090
 QY7  C19  H19  single    0.970  0.020  1.090
 QY7  C20  H20  single    0.970  0.020  1.090
 QY7  C20  H21  single    0.970  0.020  1.090
 QY7  C20  H22  single    0.970  0.020  1.090
 QY7  C21  H23  single    0.970  0.020  1.090
 QY7  C21  H24  single    0.970  0.020  1.090
 QY7  C21  H25  single    0.970  0.020  1.090
 QY7  C22  H26  single    0.970  0.020  1.090
 QY7  C22  H27  single    0.970  0.020  1.090
 QY7  C22  H28  single    0.970  0.020  1.090
 QY7  C23  H29  single    0.970  0.020  1.090
 QY7  C23  H30  single    0.970  0.020  1.090
 QY7  C24  H31  single    0.970  0.020  1.090
 QY7  C24  H32  single    0.970  0.020  1.090
 QY7  C25  H33  single    0.970  0.020  1.090
 QY7  O29  H34  single    0.850  0.020  0.980

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
 QY7  H1   C7   C10  120.38  3.000
 QY7  H1   C7   C8   119.78  3.000
 QY7  C10  C7   C8   119.83  3.000
 QY7  H2   C6   C13  120.74  3.000
 QY7  H2   C6   C3   120.07  3.000
 QY7  C13  C6   C3   119.18  3.000
 QY7  H3   C1   C10  119.28  3.000
 QY7  H3   C1   C4   118.44  3.000
 QY7  C10  C1   C4   122.28  3.000
 QY7  H4   C5   C13  120.67  3.000
 QY7  H4   C5   C2   120.30  3.000
 QY7  C13  C5   C2   119.02  3.000
 QY7  H5   C4   C11  122.07  3.000
 QY7  H5   C4   C1   120.44  3.000
 QY7  C11  C4   C1   117.49  3.000
 QY7  H6   C3   C9   120.42  3.000
 QY7  H6   C3   C6   118.67  3.000
 QY7  C9   C3   C6   120.91  3.000
 QY7  H7   C2   C9   119.95  3.000
 QY7  H7   C2   C5   118.99  3.000
 QY7  C9   C2   C5   121.05  3.000
 QY7  C12  C8   C11  106.54  3.000
 QY7  C12  C8   C7   133.87  3.000
 QY7  C11  C8   C7   119.59  3.000
 QY7  C23  C9   C2   119.78  3.000
 QY7  C2   C9   C3   118.82  3.000
 QY7  C23  C9   C3   121.39  3.000
 QY7  C25  C10  C1   120.30  3.000
 QY7  C1   C10  C7   119.20  3.000
 QY7  C25  C10  C7   120.50  3.000
 QY7  N28  C11  C8   108.15  3.000
 QY7  N28  C11  C4   130.24  3.000
 QY7  C8   C11  C4   121.61  3.000
 QY7  S31  C12  C14  126.65  3.000
 QY7  C14  C12  C8   107.32  3.000
 QY7  S31  C12  C8   125.98  3.000
 QY7  CL1  C13  C5   119.50  3.000
 QY7  CL1  C13  C6   119.49  3.000
 QY7  C5   C13  C6   121.01  3.000
 QY7  N28  C14  C24  123.56  3.000
 QY7  C24  C14  C12  127.63  3.000
 QY7  N28  C14  C12  108.78  3.000
 QY7  O30  C15  O29  122.39  3.000
 QY7  O29  C15  C26  112.92  3.000
 QY7  O30  C15  C26  124.68  3.000
 QY7  H10  C16  H9   107.63  3.000
 QY7  H10  C16  H8   107.78  3.000
 QY7  H9   C16  H8   107.86  3.000
 QY7  H10  C16  C25  111.31  3.000
 QY7  H9   C16  C25  110.83  3.000
 QY7  H8   C16  C25  111.25  3.000
 QY7  H13  C17  H12  107.33  3.000
 QY7  H13  C17  H11  107.78  3.000
 QY7  H12  C17  H11  107.84  3.000
 QY7  H13  C17  C25  110.57  3.000
 QY7  H12  C17  C25  111.58  3.000
 QY7  H11  C17  C25  111.55  3.000
 QY7  H16  C18  H15  108.04  3.000
 QY7  H16  C18  H14  107.61  3.000
 QY7  H15  C18  H14  107.87  3.000
 QY7  H16  C18  C26  112.62  3.000
 QY7  H15  C18  C26  110.80  3.000
 QY7  H14  C18  C26  109.73  3.000
 QY7  H19  C19  H18  107.54  3.000
 QY7  H19  C19  H17  107.74  3.000
 QY7  H18  C19  H17  108.22  3.000
 QY7  H19  C19  C26  109.21  3.000
 QY7  H18  C19  C26  111.44  3.000
 QY7  H17  C19  C26  112.50  3.000
 QY7  H22  C20  H21  108.02  3.000
 QY7  H22  C20  H20  107.63  3.000
 QY7  H21  C20  H20  108.17  3.000
 QY7  H22  C20  C27  111.63  3.000
 QY7  H21  C20  C27  111.65  3.000
 QY7  H20  C20  C27  109.61  3.000
 QY7  H25  C21  H24  108.23  3.000
 QY7  H25  C21  H23  108.06  3.000
 QY7  H24  C21  H23  107.49  3.000
 QY7  H25  C21  C27  111.50  3.000
 QY7  H24  C21  C27  111.41  3.000
 QY7  H23  C21  C27  109.99  3.000
 QY7  H28  C22  H27  108.25  3.000
 QY7  H28  C22  H26  107.87  3.000
 QY7  H27  C22  H26  107.66  3.000
 QY7  H28  C22  C27  111.63  3.000
 QY7  H27  C22  C27  111.62  3.000
 QY7  H26  C22  C27  109.66  3.000
 QY7  H32  C24  H31  105.91  3.000
 QY7  H32  C24  C26  109.26  3.000
 QY7  H31  C24  C26  106.13  3.000
 QY7  H32  C24  C14  111.11  3.000
 QY7  H31  C24  C14  107.12  3.000
 QY7  C26  C24  C14  116.62  3.000
 QY7  H33  C25  C17  107.61  3.000
 QY7  H33  C25  C16  107.69  3.000
 QY7  C17  C25  C16  110.84  3.000
 QY7  H33  C25  C10  107.19  3.000
 QY7  C16  C25  C10  111.17  3.000
 QY7  C17  C25  C10  112.10  3.000
 QY7  C24  C26  C19  107.28  3.000
 QY7  C19  C26  C18  109.29  3.000
 QY7  C24  C26  C18  111.15  3.000
 QY7  C19  C26  C15  110.79  3.000
 QY7  C24  C26  C15  109.32  3.000
 QY7  C18  C26  C15  109.00  3.000
 QY7  S31  C27  C22  103.75  3.000
 QY7  C22  C27  C21  110.54  3.000
 QY7  S31  C27  C21  110.25  3.000
 QY7  C21  C27  C20  110.58  3.000
 QY7  C22  C27  C20  110.55  3.000
 QY7  S31  C27  C20  110.99  3.000
 QY7  C23  N28  C14  127.43  3.000
 QY7  C23  N28  C11  122.61  3.000
 QY7  C14  N28  C11  109.19  3.000
 QY7  H34  O29  C15  109.87  3.000
 QY7  C27  S31  C12  104.88  3.000
 QY7  H30  C23  H29  106.26  3.000
 QY7  H30  C23  N28  108.82  3.000
 QY7  H29  C23  N28  109.74  3.000
 QY7  H30  C23  C9   108.61  3.000
 QY7  H29  C23  C9   110.39  3.000
 QY7  N28  C23  C9   112.79  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
 QY7  CONST_01  C4   C1   C10  C7      0.00   0.0  0
 QY7  CONST_02  C4   C11  C8   C7      0.00   0.0  0
 QY7  CONST_03  N28  C11  C8   C7    180.00   0.0  0
 QY7  CONST_04  C14  C12  C8   C7    180.00   0.0  0
 QY7  CONST_05  C2   C9   C3   C6      0.00   0.0  0
 QY7  CONST_06  C2   C5   C13  C6      0.00   0.0  0
 QY7  CONST_07  C8   C7   C10  C1      0.00   0.0  0
 QY7  CONST_08  C8   C11  C4   C1      0.00   0.0  0
 QY7  CONST_09  N28  C11  C4   C1    180.00   0.0  0
 QY7  CONST_10  C3   C9   C2   C5      0.00   0.0  0
 QY7  CONST_11  C3   C6   C13  C5      0.00   0.0  0
 QY7  CONST_12  C12  C8   C11  C4    180.00   0.0  0
 QY7  CONST_13  C14  N28  C11  C4    180.00   0.0  0
 QY7  CONST_14  C14  N28  C11  C8      0.00   0.0  0
 QY7  CONST_15  N28  C14  C12  C8      0.00   0.0  0
 QY7  CONST_16  C13  C6   C3   C9      0.00   0.0  0
 QY7  CONST_17  C13  C5   C2   C9      0.00   0.0  0
 QY7  CONST_18  C11  C4   C1   C10     0.00   0.0  0
 QY7  CONST_19  C11  C8   C7   C10     0.00   0.0  0
 QY7  CONST_20  C12  C8   C7   C10   180.00   0.0  0
 QY7  CONST_21  C14  C12  C8   C11     0.00   0.0  0
 QY7  CONST_22  C12  C14  N28  C11     0.00   0.0  0
 QY7  CONST_23  N28  C11  C8   C12     0.00   0.0  0
 QY7  CONST_24  S31  C12  C8   C7      0.00   0.0  0
 QY7  CONST_25  C23  C9   C3   C6    180.00   0.0  0
 QY7  CONST_26  C23  C9   C2   C5    180.00   0.0  0
 QY7  CONST_27  C25  C10  C1   C4    180.00   0.0  0
 QY7  CONST_28  C23  N28  C11  C4      0.00   0.0  0
 QY7  CONST_29  CL1  C13  C6   C3    180.00   0.0  0
 QY7  CONST_30  CL1  C13  C5   C2    180.00   0.0  0
 QY7  CONST_31  C25  C10  C7   C8    180.00   0.0  0
 QY7  CONST_32  C23  N28  C11  C8    180.00   0.0  0
 QY7  CONST_33  C24  C14  C12  C8    180.00   0.0  0
 QY7  CONST_34  S31  C12  C8   C11   180.00   0.0  0
 QY7  CONST_35  C24  C14  N28  C11   180.00   0.0  0
 QY7  CONST_36  C23  N28  C14  C12   180.00   0.0  0
 QY7  CONST_37  S31  C12  C14  N28   180.00   0.0  0
 QY7  CONST_38  H3   C1   C10  C7    180.00   0.0  0
 QY7  CONST_39  H4   C5   C13  C6    180.00   0.0  0
 QY7  CONST_40  H1   C7   C10  C1    180.00   0.0  0
 QY7  CONST_41  H2   C6   C13  C5    180.00   0.0  0
 QY7  CONST_42  H7   C2   C9   C3    180.00   0.0  0
 QY7  CONST_43  H6   C3   C9   C2    180.00   0.0  0
 QY7  CONST_44  H5   C4   C11  C8    180.00   0.0  0
 QY7  CONST_45  H34  O29  C15  C26   180.00   0.0  0
 QY7  Var_01    N28  C23  C9   C3    -33.75  30.0  2
 QY7  Var_02    C11  N28  C23  C9    -60.60  30.0  3
 QY7  Var_03    C17  C25  C10  C7    120.85  30.0  2
 QY7  Var_04    C26  C24  C14  C12   -92.69  30.0  2
 QY7  Var_05    C20  C27  S31  C12   -57.90  30.0  3
 QY7  Var_06    C18  C26  C24  C14    53.75  30.0  1
 QY7  Var_07    H11  C17  C25  C10   -56.55  30.0  3
 QY7  Var_08    H8   C16  C25  C10    56.31  30.0  3
 QY7  Var_09    O30  C15  C26  C18   -22.57  30.0  1
 QY7  Var_10    H14  C18  C26  C15  -179.92  30.0  3
 QY7  Var_11    H17  C19  C26  C15   -66.17  30.0  3
 QY7  Var_12    H26  C22  C27  C20    62.77  30.0  3
 QY7  Var_13    H23  C21  C27  C20   -57.46  30.0  3
 QY7  Var_14    H20  C20  C27  C21    61.79  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
 QY7  plan-1  C6   0.020
 QY7  plan-1  C5   0.020
 QY7  plan-1  C3   0.020
 QY7  plan-1  C2   0.020
 QY7  plan-1  C9   0.020
 QY7  plan-1  C13  0.020
 QY7  plan-1  CL1  0.020
 QY7  plan-1  H2   0.020
 QY7  plan-1  H4   0.020
 QY7  plan-1  H6   0.020
 QY7  plan-1  H7   0.020
 QY7  plan-1  C23  0.020
 QY7  plan-2  C7   0.020
 QY7  plan-2  C1   0.020
 QY7  plan-2  C4   0.020
 QY7  plan-2  C8   0.020
 QY7  plan-2  C10  0.020
 QY7  plan-2  C11  0.020
 QY7  plan-2  C12  0.020
 QY7  plan-2  C14  0.020
 QY7  plan-2  C24  0.020
 QY7  plan-2  C25  0.020
 QY7  plan-2  N28  0.020
 QY7  plan-2  S31  0.020
 QY7  plan-2  H1   0.020
 QY7  plan-2  H3   0.020
 QY7  plan-2  H5   0.020
 QY7  plan-2  C23  0.020
 QY7  plan-3  C15  0.020
 QY7  plan-3  C26  0.020
 QY7  plan-3  O29  0.020
 QY7  plan-3  O30  0.020
 QY7  plan-3  H34  0.020

