# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:46:59 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
#
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
 J3M  J3M  '(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid'  ligand  63  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J3M
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
 J3M  C10  C  C      0   0.086   0.3695   1.2243   0.3233
 J3M  C13  C  C1     0  -0.311  -1.9948  -0.4559   1.6337
 J3M  C15  C  C      0   0.361  -3.6429  -2.0477   0.8892
 J3M  C17  C  CH2    0  -0.187  -5.4000  -3.4372   0.1031
 J3M  C20  C  C      0   0.005  -2.8367  -2.3882  -0.2003
 J3M  C21  C  C1     0  -0.339  -1.6116  -1.7483  -0.3382
 J3M  C24  C  CR6    0   0.045   3.3751  -1.7494  -0.1273
 J3M  C26  C  CR16   0  -0.243   5.4066  -2.8449   0.5874
 J3M  C28  C  CR16   0  -0.245   4.0268  -3.8662  -1.0919
 J3M  C01  C  CH3    0  -0.675  -3.1963   3.3693  -0.7534
 J3M  C03  C  CH3    0  -0.668  -2.0487   1.6782  -2.2207
 J3M  C04  C  CH3    0  -0.660  -1.6590   4.1199  -2.5641
 J3M  O05  O  O2     0  -0.491  -0.7718   3.0665  -0.6832
 J3M  C06  C  CH1    0  -0.241  -0.7521   2.2290   0.4444
 J3M  C07  C  C      0   0.403  -0.6696   3.0269   1.7746
 J3M  O08  O  OC    -1  -0.591  -0.4129   2.3340   2.7810
 J3M  O09  O  O      0  -0.580  -0.8988   4.2442   1.7364
 J3M  C11  C  C      0   0.102   0.1507  -0.1376   0.3424
 J3M  C12  C  C      0   0.016  -1.1772  -0.7656   0.5462
 J3M  C14  C  C1     0  -0.345  -3.2125  -1.0897   1.8043
 J3M  O16  O  O2     0  -0.482  -4.8400  -2.6247   1.1296
 J3M  C18  C  CH2    0  -0.493  -4.3599  -4.3165  -0.5567
 J3M  C19  C  CH2    0  -0.480  -3.2860  -3.4374  -1.1809
 J3M  N22  N  N      0  -0.434   1.1448  -1.0411   0.1692
 J3M  C23  C  C      0   0.152   2.3782  -0.6576  -0.0085
 J3M  C25  C  CR16   0  -0.302   4.5177  -1.7820   0.6711
 J3M  C27  C  CR16   0  -0.261   5.1670  -3.8869  -0.2979
 J3M  C29  C  CR16   0  -0.287   3.1335  -2.8093  -1.0007
 J3M  C30  C  CR6    0   0.010   2.7374   0.7196  -0.0760
 J3M  C31  C  CR16   0  -0.336   4.0536   1.1565  -0.3555
 J3M  C32  C  CR16   0  -0.259   4.3535   2.4895  -0.3942
 J3M  C33  C  CR16   0  -0.243   3.3444   3.4407  -0.1537
 J3M  C34  C  CR16   0  -0.319   2.0547   3.0491   0.0807
 J3M  C35  C  CR6    0   0.231   1.7053   1.6743   0.1122
 J3M  H1   H  H      0   0.269  -1.6712   0.2818   2.3580
 J3M  H2   H  HCH2   0   0.246  -6.1799  -4.0266   0.5838
 J3M  H3   H  HCH2   0   0.222  -5.8776  -2.7954  -0.6461
 J3M  H4   H  H      0   0.241  -0.9783  -2.0277  -1.1733
 J3M  H5   H  HCR6   0   0.259   6.2845  -2.8598   1.2201
 J3M  H6   H  HCR6   0   0.258   3.8311  -4.6769  -1.7817
 J3M  H7   H  HCH3   0   0.227  -4.0429   3.4366  -1.4384
 J3M  H8   H  HCH3   0   0.223  -3.4477   2.6125  -0.0074
 J3M  H9   H  HCH3   0   0.235  -3.0950   4.3242  -0.2371
 J3M  H10  H  HCH3   0   0.224  -2.9071   1.6731  -2.8941
 J3M  H11  H  HCH3   0   0.225  -1.1566   1.4588  -2.8100
 J3M  H12  H  HCH3   0   0.236  -2.1874   0.8601  -1.5111
 J3M  H13  H  HCH3   0   0.228  -1.5784   5.1011  -2.0932
 J3M  H14  H  HCH3   0   0.227  -0.7344   3.9274  -3.1109
 J3M  H15  H  HCH3   0   0.218  -2.4738   4.1610  -3.2877
 J3M  H16  H  HCH1   0   0.246  -1.6859   1.6629   0.5137
 J3M  H18  H  H      0   0.255  -3.8369  -0.8477   2.6556
 J3M  H19  H  HCH2   0   0.243  -3.9190  -4.9906   0.1821
 J3M  H20  H  HCH2   0   0.252  -4.8461  -4.9371  -1.3109
 J3M  H21  H  HCH2   0   0.249  -3.6832  -2.9560  -2.0800
 J3M  H22  H  HCH2   0   0.256  -2.4309  -4.0341  -1.5043
 J3M  H23  H  HCR6   0   0.266   4.7067  -0.9857   1.3803
 J3M  H24  H  HCR6   0   0.259   5.8623  -4.7134  -0.3655
 J3M  H25  H  HCR6   0   0.251   2.2415  -2.7994  -1.6141
 J3M  H26  H  HCR6   0   0.266   4.8290   0.4302  -0.5537
 J3M  H27  H  HCR6   0   0.261   5.3622   2.8136  -0.6134
 J3M  H28  H  HCR6   0   0.261   3.5883   4.4952  -0.1709
 J3M  H29  H  HCR6   0   0.261   1.3009   3.8059   0.2351
 J3M  C02  C  CT     0   0.201  -1.9187   3.0347  -1.5258

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
 J3M  C18  C19  single    1.522  0.020  1.522
 J3M  C18  C17  single    1.513  0.020  1.513
 J3M  C19  C20  single    1.505  0.020  1.505
 J3M  O09  C07  deloc     1.239  0.020  1.239
 J3M  O08  C07  deloc     1.249  0.020  1.249
 J3M  C17  O16  single    1.424  0.020  1.424
 J3M  C07  C06  single    1.553  0.020  1.553
 J3M  C20  C21  aromatic  1.389  0.020  1.389
 J3M  C20  C15  aromatic  1.398  0.020  1.398
 J3M  C21  C12  aromatic  1.392  0.020  1.392
 J3M  O16  C15  single    1.350  0.020  1.350
 J3M  C29  C28  aromatic  1.387  0.020  1.387
 J3M  C29  C24  aromatic  1.394  0.020  1.394
 J3M  C15  C14  aromatic  1.393  0.020  1.393
 J3M  C28  C27  aromatic  1.390  0.020  1.390
 J3M  C06  C10  single    1.511  0.020  1.511
 J3M  C06  O05  single    1.405  0.020  1.405
 J3M  C12  C11  single    1.483  0.020  1.483
 J3M  C12  C13  aromatic  1.395  0.020  1.395
 J3M  C10  C11  aromatic  1.380  0.020  1.380
 J3M  C10  C35  aromatic  1.425  0.020  1.425
 J3M  C34  C35  aromatic  1.419  0.020  1.419
 J3M  C34  C33  aromatic  1.368  0.020  1.368
 J3M  C11  N22  aromatic  1.354  0.020  1.354
 J3M  C35  C30  aromatic  1.418  0.020  1.418
 J3M  C33  C32  aromatic  1.408  0.020  1.408
 J3M  N22  C23  aromatic  1.304  0.020  1.304
 J3M  C30  C23  aromatic  1.425  0.020  1.425
 J3M  C30  C31  aromatic  1.415  0.020  1.415
 J3M  C32  C31  aromatic  1.367  0.020  1.367
 J3M  C23  C24  single    1.483  0.020  1.483
 J3M  C24  C25  aromatic  1.394  0.020  1.394
 J3M  O05  C02  single    1.423  0.020  1.423
 J3M  C14  C13  aromatic  1.383  0.020  1.383
 J3M  C27  C26  aromatic  1.388  0.020  1.388
 J3M  C03  C02  single    1.530  0.020  1.530
 J3M  C25  C26  aromatic  1.388  0.020  1.388
 J3M  C02  C01  single    1.530  0.020  1.530
 J3M  C02  C04  single    1.524  0.020  1.524
 J3M  C13  H1   single    0.930  0.020  1.080
 J3M  C17  H2   single    0.970  0.020  1.090
 J3M  C17  H3   single    0.970  0.020  1.090
 J3M  C21  H4   single    0.930  0.020  1.080
 J3M  C26  H5   single    0.930  0.020  1.080
 J3M  C28  H6   single    0.930  0.020  1.080
 J3M  C01  H7   single    0.970  0.020  1.090
 J3M  C01  H8   single    0.970  0.020  1.090
 J3M  C01  H9   single    0.970  0.020  1.090
 J3M  C03  H10  single    0.970  0.020  1.090
 J3M  C03  H11  single    0.970  0.020  1.090
 J3M  C03  H12  single    0.970  0.020  1.090
 J3M  C04  H13  single    0.970  0.020  1.090
 J3M  C04  H14  single    0.970  0.020  1.090
 J3M  C04  H15  single    0.970  0.020  1.090
 J3M  C06  H16  single    0.970  0.020  1.090
 J3M  C14  H18  single    0.930  0.020  1.080
 J3M  C18  H19  single    0.970  0.020  1.090
 J3M  C18  H20  single    0.970  0.020  1.090
 J3M  C19  H21  single    0.970  0.020  1.090
 J3M  C19  H22  single    0.970  0.020  1.090
 J3M  C25  H23  single    0.930  0.020  1.080
 J3M  C27  H24  single    0.930  0.020  1.080
 J3M  C29  H25  single    0.930  0.020  1.080
 J3M  C31  H26  single    0.930  0.020  1.080
 J3M  C32  H27  single    0.930  0.020  1.080
 J3M  C33  H28  single    0.930  0.020  1.080
 J3M  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
 J3M  C35  C10  C11  117.54  3.000
 J3M  C35  C10  C06  119.85  3.000
 J3M  C11  C10  C06  122.53  3.000
 J3M  H1   C13  C14  119.51  3.000
 J3M  H1   C13  C12  119.81  3.000
 J3M  C14  C13  C12  120.68  3.000
 J3M  O16  C15  C14  116.80  3.000
 J3M  C14  C15  C20  120.10  3.000
 J3M  O16  C15  C20  123.09  3.000
 J3M  H3   C17  H2   107.84  3.000
 J3M  H3   C17  C18  109.98  3.000
 J3M  H2   C17  C18  111.72  3.000
 J3M  H3   C17  O16  109.27  3.000
 J3M  H2   C17  O16  105.80  3.000
 J3M  C18  C17  O16  112.06  3.000
 J3M  C19  C20  C21  121.33  3.000
 J3M  C21  C20  C15  118.29  3.000
 J3M  C19  C20  C15  120.38  3.000
 J3M  H4   C21  C12  119.27  3.000
 J3M  H4   C21  C20  118.21  3.000
 J3M  C12  C21  C20  122.52  3.000
 J3M  C29  C24  C25  118.87  3.000
 J3M  C25  C24  C23  121.47  3.000
 J3M  C29  C24  C23  119.56  3.000
 J3M  H5   C26  C27  120.17  3.000
 J3M  H5   C26  C25  119.66  3.000
 J3M  C27  C26  C25  120.18  3.000
 J3M  H6   C28  C29  119.76  3.000
 J3M  H6   C28  C27  120.08  3.000
 J3M  C29  C28  C27  120.16  3.000
 J3M  H9   C01  H8   107.75  3.000
 J3M  H9   C01  H7   108.38  3.000
 J3M  H8   C01  H7   107.04  3.000
 J3M  H9   C01  C02  110.67  3.000
 J3M  H8   C01  C02  112.68  3.000
 J3M  H7   C01  C02  110.16  3.000
 J3M  H12  C03  H11  107.71  3.000
 J3M  H12  C03  H10  107.32  3.000
 J3M  H11  C03  H10  107.99  3.000
 J3M  H12  C03  C02  112.34  3.000
 J3M  H11  C03  C02  110.74  3.000
 J3M  H10  C03  C02  110.57  3.000
 J3M  H15  C04  H14  107.89  3.000
 J3M  H15  C04  H13  107.91  3.000
 J3M  H14  C04  H13  108.20  3.000
 J3M  H15  C04  C02  110.59  3.000
 J3M  H14  C04  C02  111.11  3.000
 J3M  H13  C04  C02  111.03  3.000
 J3M  C06  O05  C02  118.24  3.000
 J3M  H16  C06  C07  104.88  3.000
 J3M  H16  C06  O05  110.32  3.000
 J3M  C07  C06  O05  112.45  3.000
 J3M  H16  C06  C10  107.13  3.000
 J3M  O05  C06  C10  110.03  3.000
 J3M  C07  C06  C10  111.77  3.000
 J3M  O09  C07  O08  127.44  3.000
 J3M  O08  C07  C06  114.59  3.000
 J3M  O09  C07  C06  117.93  3.000
 J3M  N22  C11  C12  113.10  3.000
 J3M  N22  C11  C10  122.71  3.000
 J3M  C12  C11  C10  124.19  3.000
 J3M  C11  C12  C21  119.42  3.000
 J3M  C11  C12  C13  122.54  3.000
 J3M  C21  C12  C13  117.98  3.000
 J3M  H18  C14  C15  119.46  3.000
 J3M  H18  C14  C13  120.13  3.000
 J3M  C15  C14  C13  120.41  3.000
 J3M  C17  O16  C15  117.65  3.000
 J3M  H20  C18  H19  107.23  3.000
 J3M  H20  C18  C19  111.07  3.000
 J3M  H19  C18  C19  110.42  3.000
 J3M  H20  C18  C17  109.01  3.000
 J3M  H19  C18  C17  109.93  3.000
 J3M  C19  C18  C17  109.16  3.000
 J3M  H22  C19  H21  106.34  3.000
 J3M  H22  C19  C18  111.01  3.000
 J3M  H21  C19  C18  109.57  3.000
 J3M  H22  C19  C20  109.89  3.000
 J3M  H21  C19  C20  109.69  3.000
 J3M  C18  C19  C20  110.26  3.000
 J3M  C23  N22  C11  121.03  3.000
 J3M  C30  C23  N22  121.95  3.000
 J3M  C30  C23  C24  122.57  3.000
 J3M  N22  C23  C24  115.48  3.000
 J3M  H23  C25  C26  119.39  3.000
 J3M  H23  C25  C24  120.05  3.000
 J3M  C26  C25  C24  120.54  3.000
 J3M  H24  C27  C28  120.19  3.000
 J3M  H24  C27  C26  120.15  3.000
 J3M  C28  C27  C26  119.66  3.000
 J3M  H25  C29  C28  120.03  3.000
 J3M  H25  C29  C24  119.38  3.000
 J3M  C28  C29  C24  120.58  3.000
 J3M  C35  C30  C31  119.69  3.000
 J3M  C31  C30  C23  122.85  3.000
 J3M  C35  C30  C23  117.44  3.000
 J3M  H26  C31  C32  119.52  3.000
 J3M  H26  C31  C30  119.75  3.000
 J3M  C32  C31  C30  120.73  3.000
 J3M  H27  C32  C33  120.04  3.000
 J3M  H27  C32  C31  120.16  3.000
 J3M  C33  C32  C31  119.80  3.000
 J3M  H28  C33  C34  119.61  3.000
 J3M  H28  C33  C32  119.61  3.000
 J3M  C34  C33  C32  120.78  3.000
 J3M  H29  C34  C35  120.28  3.000
 J3M  H29  C34  C33  118.83  3.000
 J3M  C35  C34  C33  120.89  3.000
 J3M  C34  C35  C30  118.03  3.000
 J3M  C30  C35  C10  119.29  3.000
 J3M  C34  C35  C10  122.69  3.000
 J3M  O05  C02  C04  104.48  3.000
 J3M  C04  C02  C03  109.66  3.000
 J3M  O05  C02  C03  110.93  3.000
 J3M  C04  C02  C01  109.30  3.000
 J3M  C03  C02  C01  110.63  3.000
 J3M  O05  C02  C01  111.66  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
 J3M  CONST_03  C23  N22  C11  C10    0.00   0.0  0
 J3M  CONST_04  C33  C34  C35  C10  180.00   0.0  0
 J3M  CONST_05  C23  C30  C35  C10    0.00   0.0  0
 J3M  CONST_06  C31  C30  C35  C10  180.00   0.0  0
 J3M  CONST_07  C20  C21  C12  C13    0.00   0.0  0
 J3M  CONST_09  C20  C15  C14  C13    0.00   0.0  0
 J3M  CONST_10  C12  C21  C20  C15    0.00   0.0  0
 J3M  CONST_11  C12  C13  C14  C15    0.00   0.0  0
 J3M  CONST_12  C11  C12  C21  C20  180.00   0.0  0
 J3M  CONST_13  C14  C15  C20  C21    0.00   0.0  0
 J3M  CONST_15  C14  C13  C12  C21    0.00   0.0  0
 J3M  CONST_16  C27  C28  C29  C24    0.00   0.0  0
 J3M  CONST_17  C11  N22  C23  C24  180.00   0.0  0
 J3M  CONST_18  C35  C30  C23  C24  180.00   0.0  0
 J3M  CONST_19  C31  C30  C23  C24    0.00   0.0  0
 J3M  CONST_20  C27  C26  C25  C24    0.00   0.0  0
 J3M  CONST_21  C29  C28  C27  C26    0.00   0.0  0
 J3M  CONST_22  C29  C24  C25  C26    0.00   0.0  0
 J3M  CONST_23  C23  C24  C25  C26  180.00   0.0  0
 J3M  CONST_24  C23  C24  C29  C28  180.00   0.0  0
 J3M  CONST_25  C25  C24  C29  C28    0.00   0.0  0
 J3M  CONST_26  C25  C26  C27  C28    0.00   0.0  0
 J3M  CONST_27  C14  C13  C12  C11  180.00   0.0  0
 J3M  CONST_28  C34  C35  C10  C11  180.00   0.0  0
 J3M  CONST_29  C30  C35  C10  C11    0.00   0.0  0
 J3M  CONST_30  C30  C23  N22  C11    0.00   0.0  0
 J3M  CONST_31  C35  C10  C11  C12  180.00   0.0  0
 J3M  CONST_32  C23  N22  C11  C12  180.00   0.0  0
 J3M  CONST_33  C35  C10  C11  N22    0.00   0.0  0
 J3M  CONST_34  C35  C30  C23  N22    0.00   0.0  0
 J3M  CONST_35  C31  C30  C23  N22  180.00   0.0  0
 J3M  CONST_38  C34  C35  C30  C23  180.00   0.0  0
 J3M  CONST_39  C32  C31  C30  C23  180.00   0.0  0
 J3M  CONST_42  C33  C34  C35  C30    0.00   0.0  0
 J3M  CONST_43  C33  C32  C31  C30    0.00   0.0  0
 J3M  CONST_44  C34  C35  C30  C31    0.00   0.0  0
 J3M  CONST_45  C34  C33  C32  C31    0.00   0.0  0
 J3M  CONST_46  C35  C34  C33  C32    0.00   0.0  0
 J3M  CONST_47  C35  C30  C31  C32    0.00   0.0  0
 J3M  CONST_48  C12  C11  C10  C06    0.00   0.0  0
 J3M  CONST_49  N22  C11  C10  C06  180.00   0.0  0
 J3M  CONST_50  C34  C35  C10  C06    0.00   0.0  0
 J3M  CONST_51  C30  C35  C10  C06  180.00   0.0  0
 J3M  CONST_52  H29  C34  C35  C10    0.00   0.0  0
 J3M  CONST_53  H4   C21  C12  C13  180.00   0.0  0
 J3M  CONST_54  H1   C13  C14  C15  180.00   0.0  0
 J3M  CONST_55  H18  C14  C15  C20  180.00   0.0  0
 J3M  CONST_56  H6   C28  C29  C24  180.00   0.0  0
 J3M  CONST_57  H5   C26  C25  C24  180.00   0.0  0
 J3M  CONST_58  H26  C31  C30  C23    0.00   0.0  0
 J3M  CONST_59  H25  C29  C24  C23    0.00   0.0  0
 J3M  CONST_60  H23  C25  C24  C23    0.00   0.0  0
 J3M  CONST_61  H24  C27  C26  C25  180.00   0.0  0
 J3M  CONST_62  H27  C32  C31  C30  180.00   0.0  0
 J3M  CONST_63  H28  C33  C32  C31  180.00   0.0  0
 J3M  Var_01    C18  C19  C20  C15  -19.86  30.0  1
 J3M  Var_02    C18  C17  O16  C15   41.71  30.0  1
 J3M  Var_03    C20  C19  C18  C17   47.59  30.0  1
 J3M  Var_04    C20  C15  O16  C17  -11.33  30.0  1
 J3M  Var_05    C19  C18  C17  O16  -60.22  30.0  1
 J3M  Var_06    H10  C03  C02  C01   57.70  30.0  3
 J3M  Var_07    H13  C04  C02  C01   57.65  30.0  3
 J3M  Var_08    H7   C01  C02  C03  -61.61  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
 J3M  chir_01  C06  C07  C10  O05  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
 J3M  plan-1  C24  0.020
 J3M  plan-1  C26  0.020
 J3M  plan-1  C28  0.020
 J3M  plan-1  C23  0.020
 J3M  plan-1  C25  0.020
 J3M  plan-1  C27  0.020
 J3M  plan-1  C29  0.020
 J3M  plan-1  H5   0.020
 J3M  plan-1  H6   0.020
 J3M  plan-1  H23  0.020
 J3M  plan-1  H24  0.020
 J3M  plan-1  H25  0.020
 J3M  plan-2  C10  0.020
 J3M  plan-2  C24  0.020
 J3M  plan-2  C06  0.020
 J3M  plan-2  C11  0.020
 J3M  plan-2  C12  0.020
 J3M  plan-2  N22  0.020
 J3M  plan-2  C23  0.020
 J3M  plan-2  C30  0.020
 J3M  plan-2  C31  0.020
 J3M  plan-2  C32  0.020
 J3M  plan-2  C33  0.020
 J3M  plan-2  C34  0.020
 J3M  plan-2  C35  0.020
 J3M  plan-2  H26  0.020
 J3M  plan-2  H27  0.020
 J3M  plan-2  H28  0.020
 J3M  plan-2  H29  0.020
 J3M  plan-3  C13  0.020
 J3M  plan-3  C15  0.020
 J3M  plan-3  C20  0.020
 J3M  plan-3  C21  0.020
 J3M  plan-3  C11  0.020
 J3M  plan-3  C12  0.020
 J3M  plan-3  C14  0.020
 J3M  plan-3  O16  0.020
 J3M  plan-3  C19  0.020
 J3M  plan-3  H1   0.020
 J3M  plan-3  H4   0.020
 J3M  plan-3  H18  0.020
 J3M  plan-4  C06  0.020
 J3M  plan-4  C07  0.020
 J3M  plan-4  O08  0.020
 J3M  plan-4  O09  0.020

