# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 10:23:35 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
#
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
 9ML  9ML  2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol  ligand  63  32  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9ML
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
 9ML  C12  C  CR16  0  -0.213   3.1612   0.5194  -0.1613
 9ML  C13  C  CH1   0  -0.335  -2.9885  -0.1722   2.1600
 9ML  C14  C  CH1   0  -0.282  -3.3789   1.2992   2.0092
 9ML  C15  C  CR16  0  -0.333  -2.4808   3.3695  -1.5531
 9ML  C17  C  CR16  0  -0.348  -1.7099   2.5156   0.5397
 9ML  C18  C  CR6   0   0.288  -3.0004   2.0557   0.7923
 9ML  C19  C  CR16  0  -0.078  -3.7390   2.9011  -1.2046
 9ML  C20  C  CH2   0  -0.625   6.4203  -0.5655   0.8217
 9ML  N1   N  N     0  -0.428  -3.9955   2.2656  -0.0703
 9ML  C5   C  CR16  0  -0.401  -0.8720  -0.6681   0.9101
 9ML  C6   C  CR6   0   0.111  -0.1453  -1.2946  -0.1006
 9ML  C7   C  CR6   0  -0.197   4.0062  -0.4948  -0.5902
 9ML  C9   C  CR16  0  -0.303   2.1672  -2.0178  -0.7049
 9ML  O1   O  OS    0  -0.666   5.9148   1.2647  -1.0139
 9ML  S1   S  S     0   1.200   5.7345  -0.1680  -0.7827
 9ML  O2   O  OS    0  -0.666   6.2768  -1.1092  -1.7613
 9ML  C21  C  CH2   0  -0.136   7.9232  -0.3223   0.8421
 9ML  O3   O  OH1   0  -0.663   8.3664  -0.6817   2.1277
 9ML  C8   C  CR16  0  -0.212   3.5173  -1.7639  -0.8690
 9ML  C10  C  CR6   0   0.106   1.2925  -1.0183  -0.2715
 9ML  C11  C  CR16  0  -0.299   1.8125   0.2513  -0.0078
 9ML  C4   C  CR6   0   0.158  -2.2328  -0.8846   1.0968
 9ML  C3   C  CR6   0   0.092  -2.8930  -1.7985   0.2568
 9ML  C24  C  CH2   0  -0.527  -4.3654  -2.0864   0.3621
 9ML  C25  C  CH2   0  -0.430  -5.2052  -1.0843  -0.4319
 9ML  C26  C  CH2   0  -0.410  -6.7031  -1.3082  -0.2781
 9ML  C27  C  CH2   0  -0.418  -7.5321  -0.3103  -1.0780
 9ML  C28  C  CH3   0  -0.662  -9.0317  -0.5130  -0.9110
 9ML  C23  C  CR16  0  -0.297  -2.1610  -2.4336  -0.7429
 9ML  C1   C  CR16  0  -0.316  -0.8125  -2.1879  -0.9342
 9ML  C22  C  CH2   0  -0.496  -2.4014   0.8711   3.0532
 9ML  C16  C  CR16  0  -0.151  -1.4473   3.1742  -0.6510
 9ML  H1   H  HCR6  0   0.286   3.5379   1.5125   0.0438
 9ML  H2   H  HCH1  0   0.276  -3.7704  -0.7656   2.6185
 9ML  H3   H  HCH1  0   0.275  -4.3851   1.5209   2.3458
 9ML  H5   H  HCR6  0   0.257  -0.9222   2.3862   1.2680
 9ML  H6   H  HCR6  0   0.257  -4.5808   3.0498  -1.8723
 9ML  H7   H  HCH2  0   0.307   5.9066   0.0590   1.5549
 9ML  H8   H  HCH2  0   0.307   6.1848  -1.6125   1.0213
 9ML  H9   H  HCR6  0   0.246  -0.3432  -0.0185   1.5949
 9ML  H10  H  HCR6  0   0.270   1.7968  -3.0149  -0.9040
 9ML  H11  H  HCH2  0   0.219   8.4031  -0.9245   0.0631
 9ML  H12  H  HCH2  0   0.221   8.1269   0.7303   0.6196
 9ML  H13  H  HOH1  0   0.462   9.3131  -0.5173   2.1727
 9ML  H14  H  HCR6  0   0.285   4.1736  -2.5553  -1.2053
 9ML  H15  H  HCR6  0   0.259   1.1551   1.0539   0.3005
 9ML  H16  H  HCH2  0   0.244  -4.5581  -3.0942  -0.0152
 9ML  H17  H  HCH2  0   0.236  -4.6915  -2.0890   1.4049
 9ML  H18  H  HCH2  0   0.259  -4.9546  -0.0660  -0.1251
 9ML  H19  H  HCH2  0   0.210  -4.9298  -1.1567  -1.4898
 9ML  H20  H  HCH2  0   0.207  -6.9607  -2.3270  -0.5885
 9ML  H21  H  HCH2  0   0.207  -6.9750  -1.2370   0.7815
 9ML  H22  H  HCH2  0   0.211  -7.2610   0.7053  -0.7735
 9ML  H23  H  HCH2  0   0.209  -7.2680  -0.3889  -2.1373
 9ML  H24  H  HCH3  0   0.215  -9.3348  -1.5089  -1.2395
 9ML  H25  H  HCH3  0   0.215  -9.3312  -0.4072   0.1337
 9ML  H26  H  HCH3  0   0.226  -9.6016   0.2134  -1.4916
 9ML  H27  H  HCR6  0   0.247  -2.6665  -3.1351  -1.3968
 9ML  H28  H  HCR6  0   0.253  -0.2898  -2.6815  -1.7436
 9ML  H29  H  HCH2  0   0.274  -2.7389   0.8845   4.0813
 9ML  H30  H  HCH2  0   0.259  -1.3597   1.1468   2.9501
 9ML  H31  H  HCR6  0   0.271  -0.4501   3.5367  -0.8647
 9ML  H4   H  HCR6  0   0.267  -2.3243   3.8806  -2.4930

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
 9ML  C28  C27  single    1.522  0.020  1.522
 9ML  C26  C27  single    1.524  0.020  1.524
 9ML  C26  C25  single    1.522  0.020  1.522
 9ML  C25  C24  single    1.530  0.020  1.530
 9ML  C23  C1   aromatic  1.384  0.020  1.384
 9ML  C23  C3   aromatic  1.392  0.020  1.392
 9ML  C1   C6   aromatic  1.392  0.020  1.392
 9ML  C24  C3   single    1.504  0.020  1.504
 9ML  O3   C21  single    1.407  0.020  1.407
 9ML  C3   C4   aromatic  1.406  0.020  1.406
 9ML  C21  C20  single    1.523  0.020  1.523
 9ML  C11  C12  aromatic  1.384  0.020  1.384
 9ML  C11  C10  aromatic  1.397  0.020  1.397
 9ML  C6   C10  single    1.474  0.020  1.474
 9ML  C6   C5   aromatic  1.394  0.020  1.394
 9ML  C12  C7   aromatic  1.388  0.020  1.388
 9ML  C10  C9   aromatic  1.397  0.020  1.397
 9ML  C4   C5   aromatic  1.391  0.020  1.391
 9ML  C4   C13  single    1.486  0.020  1.486
 9ML  C20  S1   single    1.790  0.020  1.790
 9ML  O2   S1   double    1.462  0.020  1.462
 9ML  C7   S1   single    1.769  0.020  1.769
 9ML  C7   C8   aromatic  1.388  0.020  1.388
 9ML  C19  N1   aromatic  1.325  0.020  1.325
 9ML  C19  C15  aromatic  1.387  0.020  1.387
 9ML  N1   C18  aromatic  1.334  0.020  1.334
 9ML  C22  C13  single    1.494  0.020  1.494
 9ML  C22  C14  single    1.493  0.020  1.493
 9ML  C9   C8   aromatic  1.384  0.020  1.384
 9ML  C13  C14  single    1.530  0.020  1.530
 9ML  S1   O1   double    1.462  0.020  1.462
 9ML  C15  C16  aromatic  1.386  0.020  1.386
 9ML  C18  C14  single    1.482  0.020  1.482
 9ML  C18  C17  aromatic  1.393  0.020  1.393
 9ML  C16  C17  aromatic  1.386  0.020  1.386
 9ML  C12  H1   single    0.930  0.020  1.080
 9ML  C13  H2   single    0.970  0.020  1.090
 9ML  C14  H3   single    0.970  0.020  1.090
 9ML  C15  H4   single    0.930  0.020  1.080
 9ML  C17  H5   single    0.930  0.020  1.080
 9ML  C19  H6   single    0.930  0.020  1.080
 9ML  C20  H7   single    0.970  0.020  1.090
 9ML  C20  H8   single    0.970  0.020  1.090
 9ML  C5   H9   single    0.930  0.020  1.080
 9ML  C9   H10  single    0.930  0.020  1.080
 9ML  C21  H11  single    0.970  0.020  1.090
 9ML  C21  H12  single    0.970  0.020  1.090
 9ML  O3   H13  single    0.850  0.020  0.980
 9ML  C8   H14  single    0.930  0.020  1.080
 9ML  C11  H15  single    0.930  0.020  1.080
 9ML  C24  H16  single    0.970  0.020  1.090
 9ML  C24  H17  single    0.970  0.020  1.090
 9ML  C25  H18  single    0.970  0.020  1.090
 9ML  C25  H19  single    0.970  0.020  1.090
 9ML  C26  H20  single    0.970  0.020  1.090
 9ML  C26  H21  single    0.970  0.020  1.090
 9ML  C27  H22  single    0.970  0.020  1.090
 9ML  C27  H23  single    0.970  0.020  1.090
 9ML  C28  H24  single    0.970  0.020  1.090
 9ML  C28  H25  single    0.970  0.020  1.090
 9ML  C28  H26  single    0.970  0.020  1.090
 9ML  C23  H27  single    0.930  0.020  1.080
 9ML  C1   H28  single    0.930  0.020  1.080
 9ML  C22  H29  single    0.970  0.020  1.090
 9ML  C22  H30  single    0.970  0.020  1.090
 9ML  C16  H31  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
 9ML  H1   C12  C11  119.76  3.000
 9ML  H1   C12  C7   121.16  3.000
 9ML  C11  C12  C7   119.08  3.000
 9ML  H2   C13  C22  114.41  3.000
 9ML  H2   C13  C4   114.02  3.000
 9ML  C22  C13  C4   124.24  3.000
 9ML  H2   C13  C14  112.61  3.000
 9ML  C22  C13  C14   59.17  3.000
 9ML  C4   C13  C14  121.35  3.000
 9ML  H3   C14  C22  116.70  3.000
 9ML  H3   C14  C18  112.81  3.000
 9ML  C22  C14  C18  123.60  3.000
 9ML  H3   C14  C13  113.76  3.000
 9ML  C18  C14  C13  120.45  3.000
 9ML  C22  C14  C13   59.21  3.000
 9ML  H4   C15  C16  121.65  3.000
 9ML  H4   C15  C19  120.61  3.000
 9ML  C16  C15  C19  117.73  3.000
 9ML  H5   C17  C16  119.86  3.000
 9ML  H5   C17  C18  120.90  3.000
 9ML  C16  C17  C18  119.22  3.000
 9ML  N1   C18  C17  121.47  3.000
 9ML  C17  C18  C14  123.64  3.000
 9ML  N1   C18  C14  114.89  3.000
 9ML  H6   C19  N1   116.25  3.000
 9ML  H6   C19  C15  120.20  3.000
 9ML  N1   C19  C15  123.54  3.000
 9ML  H8   C20  H7   108.93  3.000
 9ML  H8   C20  C21  111.33  3.000
 9ML  H7   C20  C21  111.36  3.000
 9ML  H8   C20  S1   107.12  3.000
 9ML  H7   C20  S1   107.14  3.000
 9ML  C21  C20  S1   110.78  3.000
 9ML  C19  N1   C18  118.99  3.000
 9ML  H9   C5   C4   119.14  3.000
 9ML  H9   C5   C6   118.30  3.000
 9ML  C4   C5   C6   122.53  3.000
 9ML  C1   C6   C10  121.22  3.000
 9ML  C10  C6   C5   120.56  3.000
 9ML  C1   C6   C5   118.22  3.000
 9ML  C8   C7   S1   119.41  3.000
 9ML  C8   C7   C12  121.04  3.000
 9ML  S1   C7   C12  119.56  3.000
 9ML  H10  C9   C10  120.13  3.000
 9ML  H10  C9   C8   118.77  3.000
 9ML  C10  C9   C8   121.09  3.000
 9ML  O2   S1   O1   118.63  3.000
 9ML  O1   S1   C7   108.58  3.000
 9ML  O2   S1   C7   108.43  3.000
 9ML  O1   S1   C20  108.18  3.000
 9ML  C7   S1   C20  103.64  3.000
 9ML  O2   S1   C20  108.35  3.000
 9ML  H12  C21  H11  107.61  3.000
 9ML  H12  C21  O3   111.88  3.000
 9ML  H11  C21  O3   111.81  3.000
 9ML  H12  C21  C20  109.54  3.000
 9ML  H11  C21  C20  109.58  3.000
 9ML  O3   C21  C20  106.41  3.000
 9ML  H13  O3   C21  108.01  3.000
 9ML  H14  C8   C9   119.65  3.000
 9ML  H14  C8   C7   121.17  3.000
 9ML  C9   C8   C7   119.18  3.000
 9ML  C11  C10  C9   118.40  3.000
 9ML  C9   C10  C6   120.83  3.000
 9ML  C11  C10  C6   120.76  3.000
 9ML  H15  C11  C10  120.11  3.000
 9ML  H15  C11  C12  118.68  3.000
 9ML  C10  C11  C12  121.20  3.000
 9ML  C3   C4   C5   118.72  3.000
 9ML  C5   C4   C13  121.26  3.000
 9ML  C3   C4   C13  120.02  3.000
 9ML  C23  C3   C24  118.54  3.000
 9ML  C24  C3   C4   122.84  3.000
 9ML  C23  C3   C4   118.59  3.000
 9ML  H17  C24  H16  105.93  3.000
 9ML  H17  C24  C25  109.46  3.000
 9ML  H16  C24  C25  109.15  3.000
 9ML  H17  C24  C3   111.07  3.000
 9ML  H16  C24  C3   108.96  3.000
 9ML  C25  C24  C3   112.07  3.000
 9ML  H19  C25  H18  105.97  3.000
 9ML  H19  C25  C26  109.59  3.000
 9ML  H18  C25  C26  109.53  3.000
 9ML  H19  C25  C24  108.66  3.000
 9ML  H18  C25  C24  109.81  3.000
 9ML  C26  C25  C24  113.04  3.000
 9ML  H21  C26  H20  106.02  3.000
 9ML  H21  C26  C27  109.26  3.000
 9ML  H20  C26  C27  109.41  3.000
 9ML  H21  C26  C25  109.40  3.000
 9ML  H20  C26  C25  109.84  3.000
 9ML  C27  C26  C25  112.70  3.000
 9ML  H23  C27  H22  106.03  3.000
 9ML  H23  C27  C28  109.53  3.000
 9ML  H22  C27  C28  109.70  3.000
 9ML  H23  C27  C26  109.25  3.000
 9ML  H22  C27  C26  109.08  3.000
 9ML  C28  C27  C26  113.02  3.000
 9ML  H26  C28  H25  107.55  3.000
 9ML  H26  C28  H24  107.60  3.000
 9ML  H25  C28  H24  107.47  3.000
 9ML  H26  C28  C27  111.57  3.000
 9ML  H25  C28  C27  111.24  3.000
 9ML  H24  C28  C27  111.22  3.000
 9ML  H27  C23  C1   119.07  3.000
 9ML  H27  C23  C3   118.89  3.000
 9ML  C1   C23  C3   122.04  3.000
 9ML  H28  C1   C23  119.53  3.000
 9ML  H28  C1   C6   120.59  3.000
 9ML  C23  C1   C6   119.88  3.000
 9ML  H30  C22  H29  112.80  3.000
 9ML  H30  C22  C14  119.37  3.000
 9ML  H29  C22  C14  117.17  3.000
 9ML  H30  C22  C13  119.95  3.000
 9ML  H29  C22  C13  117.01  3.000
 9ML  C14  C22  C13   61.62  3.000
 9ML  H31  C16  C17  120.22  3.000
 9ML  H31  C16  C15  120.76  3.000
 9ML  C17  C16  C15  119.02  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
 9ML  CONST_01  C6   C10  C11  C12   180.00   0.0  0
 9ML  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 9ML  CONST_03  C9   C8   C7   C12     0.00   0.0  0
 9ML  CONST_04  C18  N1   C19  C15     0.00   0.0  0
 9ML  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 9ML  CONST_06  C19  N1   C18  C17     0.00   0.0  0
 9ML  CONST_07  C19  C15  C16  C17     0.00   0.0  0
 9ML  CONST_08  C16  C15  C19  N1      0.00   0.0  0
 9ML  CONST_09  C16  C17  C18  N1      0.00   0.0  0
 9ML  CONST_10  C23  C1   C6   C5      0.00   0.0  0
 9ML  CONST_13  C23  C3   C4   C5      0.00   0.0  0
 9ML  CONST_14  C3   C23  C1   C6      0.00   0.0  0
 9ML  CONST_15  C8   C9   C10  C6    180.00   0.0  0
 9ML  CONST_16  C3   C4   C5   C6      0.00   0.0  0
 9ML  CONST_17  C10  C11  C12  C7      0.00   0.0  0
 9ML  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 9ML  CONST_20  C11  C12  C7   C8      0.00   0.0  0
 9ML  CONST_21  C11  C10  C9   C8      0.00   0.0  0
 9ML  CONST_22  C23  C1   C6   C10   180.00   0.0  0
 9ML  CONST_23  C4   C5   C6   C10   180.00   0.0  0
 9ML  CONST_25  C1   C23  C3   C4      0.00   0.0  0
 9ML  CONST_26  C1   C6   C5   C4      0.00   0.0  0
 9ML  CONST_27  C23  C3   C4   C13   180.00   0.0  0
 9ML  CONST_28  C6   C5   C4   C13   180.00   0.0  0
 9ML  CONST_29  C19  N1   C18  C14   180.00   0.0  0
 9ML  CONST_30  C16  C17  C18  C14   180.00   0.0  0
 9ML  CONST_31  C24  C3   C4   C13     0.00   0.0  0
 9ML  CONST_32  C24  C3   C4   C5    180.00   0.0  0
 9ML  CONST_33  S1   C7   C8   C9    180.00   0.0  0
 9ML  CONST_34  C11  C12  C7   S1    180.00   0.0  0
 9ML  CONST_35  C1   C23  C3   C24   180.00   0.0  0
 9ML  CONST_36  H14  C8   C7   C12   180.00   0.0  0
 9ML  CONST_37  H9   C5   C4   C13     0.00   0.0  0
 9ML  CONST_38  H5   C17  C18  C14     0.00   0.0  0
 9ML  CONST_39  H4   C15  C16  C17   180.00   0.0  0
 9ML  CONST_40  H6   C19  N1   C18   180.00   0.0  0
 9ML  CONST_41  H31  C16  C17  C18   180.00   0.0  0
 9ML  CONST_42  H28  C1   C6   C5    180.00   0.0  0
 9ML  CONST_43  H27  C23  C1   C6    180.00   0.0  0
 9ML  CONST_44  H15  C11  C10  C6      0.00   0.0  0
 9ML  CONST_45  H10  C9   C10  C6      0.00   0.0  0
 9ML  CONST_46  H1   C12  C7   C8    180.00   0.0  0
 9ML  Var_01    C18  C14  C22  C13  -108.20  30.0  1
 9ML  Var_02    N1   C18  C14  C13   104.23  30.0  1
 9ML  Var_03    C4   C13  C22  C14   109.07  30.0  1
 9ML  Var_04    C3   C4   C13  C14  -104.59  30.0  2
 9ML  Var_05    C20  S1   C7   C12    90.15  30.0  2
 9ML  Var_06    C25  C24  C3   C4     85.46  30.0  2
 9ML  Var_07    C21  C20  S1   C7   -179.32  30.0  1
 9ML  Var_08    C26  C25  C24  C3   -176.80  30.0  1
 9ML  Var_09    O3   C21  C20  S1   -179.08  30.0  1
 9ML  Var_10    C27  C26  C25  C24  -179.70  30.0  2
 9ML  Var_11    C28  C27  C26  C25  -179.04  30.0  3
 9ML  Var_12    H24  C28  C27  C26   -59.93  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
 9ML  chir_01  C13  C4   C22  C14  both
 9ML  chir_02  C14  C18  C13  C22  both

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
 9ML  plan-1  C14  0.020
 9ML  plan-1  C15  0.020
 9ML  plan-1  C17  0.020
 9ML  plan-1  C18  0.020
 9ML  plan-1  C19  0.020
 9ML  plan-1  N1   0.020
 9ML  plan-1  C16  0.020
 9ML  plan-1  H5   0.020
 9ML  plan-1  H6   0.020
 9ML  plan-1  H31  0.020
 9ML  plan-1  H4   0.020
 9ML  plan-2  C12  0.020
 9ML  plan-2  C6   0.020
 9ML  plan-2  C7   0.020
 9ML  plan-2  C9   0.020
 9ML  plan-2  S1   0.020
 9ML  plan-2  C8   0.020
 9ML  plan-2  C10  0.020
 9ML  plan-2  C11  0.020
 9ML  plan-2  H1   0.020
 9ML  plan-2  H10  0.020
 9ML  plan-2  H14  0.020
 9ML  plan-2  H15  0.020
 9ML  plan-3  C13  0.020
 9ML  plan-3  C5   0.020
 9ML  plan-3  C6   0.020
 9ML  plan-3  C10  0.020
 9ML  plan-3  C4   0.020
 9ML  plan-3  C3   0.020
 9ML  plan-3  C24  0.020
 9ML  plan-3  C23  0.020
 9ML  plan-3  C1   0.020
 9ML  plan-3  H9   0.020
 9ML  plan-3  H27  0.020
 9ML  plan-3  H28  0.020

