# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:51:15 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5
#
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
 AIJ  AIJ  (2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol  ligand  62  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AIJ
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
 AIJ  C1    C  CH1   0  -0.552  -2.1784  -0.1207  -1.4773
 AIJ  C2    C  CH1   0   0.015  -1.8136   1.1192  -0.6381
 AIJ  O3    O  O2    0  -0.488  -2.5411   1.1414   0.5705
 AIJ  C4    C  CR6   0   0.406  -3.8927   1.2494   0.4875
 AIJ  C5    C  CR16  0  -0.334  -4.5522   1.8282   1.5666
 AIJ  C6    C  CR16  0  -0.342  -5.9282   1.9538   1.5837
 AIJ  C7    C  CR6   0   0.357  -6.6756   1.5043   0.4962
 AIJ  O8    O  OH1   0  -0.637  -8.0164   1.6523   0.5460
 AIJ  C9    C  CR16  0  -0.410  -6.0272   0.9230  -0.5833
 AIJ  C10   C  CR6   0  -0.198  -4.6383   0.7867  -0.5936
 AIJ  S11   S  S2    0   0.104  -3.9152   0.0197  -2.0019
 AIJ  C12   C  CR6   0   0.188  -1.8441  -1.4205  -0.8009
 AIJ  C13   C  CR16  0  -0.281  -2.6690  -2.0166   0.1466
 AIJ  C14   C  CR16  0  -0.376  -2.2884  -3.1783   0.8004
 AIJ  C15   C  CR6   0   0.344  -1.0630  -3.7746   0.5144
 AIJ  O16   O  OH1   0  -0.633  -0.6439  -4.9042   1.1195
 AIJ  C17   C  CR16  0  -0.325  -0.2316  -3.1967  -0.4409
 AIJ  C18   C  CR16  0  -0.263  -0.6264  -2.0357  -1.0827
 AIJ  C19   C  CR6   0   0.048  -0.3498   1.1431  -0.3052
 AIJ  C20   C  CR16  0  -0.285   0.5341   1.7939  -1.1622
 AIJ  C21   C  CR16  0  -0.341   1.8966   1.7843  -0.9303
 AIJ  C22   C  CR6   0   0.384   2.4126   1.1188   0.1832
 AIJ  C23   C  CR16  0  -0.368   1.5374   0.4675   1.0498
 AIJ  C24   C  CR16  0  -0.256   0.1720   0.4808   0.7977
 AIJ  O25   O  O2    0  -0.467   3.7477   1.1619   0.3393
 AIJ  C26   C  CH2   0  -0.224   4.3350   0.4450   1.4087
 AIJ  C27   C  CH1   0  -0.076   5.8393   0.6556   1.3816
 AIJ  C28   C  CH3   0  -0.674   6.1883   2.1125   1.6742
 AIJ  N29   N  NT    0  -0.426   6.4283   0.2207   0.1311
 AIJ  C30   C  CH2   0  -0.269   7.8866   0.2970   0.1181
 AIJ  C31   C  CH2   0  -0.481   8.3419  -0.6798  -0.9804
 AIJ  C32   C  CH2   0  -0.453   7.0482  -1.3483  -1.4630
 AIJ  C33   C  CH2   0  -0.278   6.0915  -1.1239  -0.3034
 AIJ  H1    H  HCH1  0   0.323  -1.6143  -0.0458  -2.4098
 AIJ  H2    H  HCH1  0   0.266  -2.0572   2.0060  -1.2375
 AIJ  H5    H  HCR6  0   0.270  -3.9693   2.1841   2.4071
 AIJ  H6    H  HCR6  0   0.267  -6.4222   2.4059   2.4338
 AIJ  HO8   H  HOH1  0   0.474  -8.4248   1.2963  -0.2508
 AIJ  H9    H  HCR6  0   0.280  -6.6026   0.5589  -1.4283
 AIJ  H13   H  HCR6  0   0.254  -3.6356  -1.5904   0.3843
 AIJ  H14   H  HCR6  0   0.269  -2.9543  -3.6232   1.5314
 AIJ  H16   H  HOH1  0   0.474  -1.2980  -5.2024   1.7615
 AIJ  H17   H  HCR6  0   0.260   0.7205  -3.6548  -0.6781
 AIJ  H18   H  HCR6  0   0.252   0.0376  -1.5939  -1.8163
 AIJ  H20   H  HCR6  0   0.253   0.1545   2.3198  -2.0309
 AIJ  H21   H  HCR6  0   0.260   2.5697   2.2978  -1.6055
 AIJ  H23   H  HCR6  0   0.276   1.8953  -0.0575   1.9246
 AIJ  H24   H  HCR6  0   0.256  -0.4810  -0.0468   1.4804
 AIJ  H261  H  HCH2  0   0.240   4.0847  -0.6193   1.3380
 AIJ  H262  H  HCH2  0   0.241   3.9540   0.8002   2.3734
 AIJ  H27   H  HCH1  0   0.201   6.2204   0.0453   2.2240
 AIJ  H281  H  HCH3  0   0.227   5.9063   2.7615   0.8447
 AIJ  H282  H  HCH3  0   0.231   5.6660   2.4540   2.5684
 AIJ  H283  H  HCH3  0   0.239   7.2548   2.2418   1.8547
 AIJ  H301  H  HCH2  0   0.228   8.2199   1.3189  -0.0720
 AIJ  H302  H  HCH2  0   0.195   8.3135  -0.0029   1.0888
 AIJ  H311  H  HCH2  0   0.239   8.8661  -0.1733  -1.7903
 AIJ  H312  H  HCH2  0   0.233   9.0297  -1.4180  -0.5675
 AIJ  H321  H  HCH2  0   0.228   6.6673  -0.8494  -2.3557
 AIJ  H322  H  HCH2  0   0.233   7.1754  -2.4036  -1.7035
 AIJ  H331  H  HCH2  0   0.189   6.2577  -1.8785   0.4854
 AIJ  H332  H  HCH2  0   0.234   5.0473  -1.1973  -0.6118

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
 AIJ  C1   C2    single    1.541  0.020  1.541
 AIJ  C1   S11   single    1.820  0.020  1.820
 AIJ  C1   C12   single    1.503  0.020  1.503
 AIJ  C1   H1    single    0.970  0.020  1.090
 AIJ  C2   O3    single    1.411  0.020  1.411
 AIJ  C2   C19   single    1.501  0.020  1.501
 AIJ  C2   H2    single    0.970  0.020  1.090
 AIJ  O3   C4    single    1.358  0.020  1.358
 AIJ  C4   C5    aromatic  1.391  0.020  1.391
 AIJ  C4   C10   aromatic  1.392  0.020  1.392
 AIJ  C5   C6    aromatic  1.382  0.020  1.382
 AIJ  C5   H5    single    0.930  0.020  1.080
 AIJ  C6   C7    aromatic  1.394  0.020  1.394
 AIJ  C6   H6    single    0.930  0.020  1.080
 AIJ  C7   O8    single    1.350  0.020  1.350
 AIJ  C7   C9    aromatic  1.387  0.020  1.387
 AIJ  O8   HO8   single    0.850  0.020  0.980
 AIJ  C9   C10   aromatic  1.396  0.020  1.396
 AIJ  C9   H9    single    0.930  0.020  1.080
 AIJ  C10  S11   single    1.759  0.020  1.759
 AIJ  C12  C13   aromatic  1.391  0.020  1.391
 AIJ  C12  C18   aromatic  1.393  0.020  1.393
 AIJ  C13  C14   aromatic  1.386  0.020  1.386
 AIJ  C13  H13   single    0.930  0.020  1.080
 AIJ  C14  C15   aromatic  1.392  0.020  1.392
 AIJ  C14  H14   single    0.930  0.020  1.080
 AIJ  C15  O16   single    1.348  0.020  1.348
 AIJ  C15  C17   aromatic  1.392  0.020  1.392
 AIJ  O16  H16   single    0.850  0.020  0.980
 AIJ  C17  C18   aromatic  1.384  0.020  1.384
 AIJ  C17  H17   single    0.930  0.020  1.080
 AIJ  C18  H18   single    0.930  0.020  1.080
 AIJ  C19  C20   aromatic  1.393  0.020  1.393
 AIJ  C19  C24   aromatic  1.388  0.020  1.388
 AIJ  C20  C21   aromatic  1.382  0.020  1.382
 AIJ  C20  H20   single    0.930  0.020  1.080
 AIJ  C21  C22   aromatic  1.396  0.020  1.396
 AIJ  C21  H21   single    0.930  0.020  1.080
 AIJ  C22  C23   aromatic  1.393  0.020  1.393
 AIJ  C22  O25   single    1.345  0.020  1.345
 AIJ  C23  C24   aromatic  1.389  0.020  1.389
 AIJ  C23  H23   single    0.930  0.020  1.080
 AIJ  C24  H24   single    0.930  0.020  1.080
 AIJ  O25  C26   single    1.415  0.020  1.415
 AIJ  C26  C27   single    1.519  0.020  1.519
 AIJ  C26  H261  single    0.970  0.020  1.090
 AIJ  C26  H262  single    0.970  0.020  1.090
 AIJ  C27  C28   single    1.526  0.020  1.526
 AIJ  C27  N29   single    1.449  0.020  1.449
 AIJ  C27  H27   single    0.970  0.020  1.090
 AIJ  C28  H281  single    0.970  0.020  1.090
 AIJ  C28  H282  single    0.970  0.020  1.090
 AIJ  C28  H283  single    0.970  0.020  1.090
 AIJ  N29  C30   single    1.460  0.020  1.460
 AIJ  N29  C33   single    1.453  0.020  1.453
 AIJ  C30  C31   single    1.539  0.020  1.539
 AIJ  C30  H301  single    0.970  0.020  1.090
 AIJ  C30  H302  single    0.970  0.020  1.090
 AIJ  C31  C32   single    1.534  0.020  1.534
 AIJ  C31  H311  single    0.970  0.020  1.090
 AIJ  C31  H312  single    0.970  0.020  1.090
 AIJ  C32  C33   single    1.520  0.020  1.520
 AIJ  C32  H321  single    0.970  0.020  1.090
 AIJ  C32  H322  single    0.970  0.020  1.090
 AIJ  C33  H331  single    0.970  0.020  1.090
 AIJ  C33  H332  single    0.970  0.020  1.090

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
 AIJ  H1    C1   C12   109.18  3.000
 AIJ  H1    C1   S11   103.97  3.000
 AIJ  C12   C1   S11   114.13  3.000
 AIJ  H1    C1   C2    106.71  3.000
 AIJ  C12   C1   C2    113.46  3.000
 AIJ  S11   C1   C2    108.71  3.000
 AIJ  H2    C2   C19   108.94  3.000
 AIJ  H2    C2   O3    109.92  3.000
 AIJ  C19   C2   O3    108.21  3.000
 AIJ  H2    C2   C1    107.46  3.000
 AIJ  C19   C2   C1    111.37  3.000
 AIJ  O3    C2   C1    110.92  3.000
 AIJ  C4    O3   C2    117.51  3.000
 AIJ  C10   C4   C5    119.13  3.000
 AIJ  C10   C4   O3    123.63  3.000
 AIJ  C5    C4   O3    117.23  3.000
 AIJ  H5    C5   C6    119.77  3.000
 AIJ  H5    C5   C4    118.92  3.000
 AIJ  C6    C5   C4    121.31  3.000
 AIJ  H6    C6   C7    120.18  3.000
 AIJ  H6    C6   C5    120.15  3.000
 AIJ  C7    C6   C5    119.66  3.000
 AIJ  C9    C7   O8    122.62  3.000
 AIJ  C9    C7   C6    119.45  3.000
 AIJ  O8    C7   C6    117.93  3.000
 AIJ  HO8   O8   C7    110.48  3.000
 AIJ  H9    C9   C10   119.28  3.000
 AIJ  H9    C9   C7    119.92  3.000
 AIJ  C10   C9   C7    120.80  3.000
 AIJ  S11   C10  C9    117.23  3.000
 AIJ  S11   C10  C4    123.12  3.000
 AIJ  C9    C10  C4    119.65  3.000
 AIJ  C10   S11  C1    101.26  3.000
 AIJ  C18   C12  C13   117.84  3.000
 AIJ  C18   C12  C1    119.04  3.000
 AIJ  C13   C12  C1    123.06  3.000
 AIJ  H13   C13  C14   118.12  3.000
 AIJ  H13   C13  C12   120.69  3.000
 AIJ  C14   C13  C12   121.18  3.000
 AIJ  H14   C14  C15   120.22  3.000
 AIJ  H14   C14  C13   119.55  3.000
 AIJ  C15   C14  C13   120.23  3.000
 AIJ  C17   C15  O16   118.04  3.000
 AIJ  C17   C15  C14   119.26  3.000
 AIJ  O16   C15  C14   122.69  3.000
 AIJ  H16   O16  C15   110.32  3.000
 AIJ  H17   C17  C18   120.27  3.000
 AIJ  H17   C17  C15   119.99  3.000
 AIJ  C18   C17  C15   119.74  3.000
 AIJ  H18   C18  C17   118.76  3.000
 AIJ  H18   C18  C12   119.51  3.000
 AIJ  C17   C18  C12   121.73  3.000
 AIJ  C24   C19  C20   118.25  3.000
 AIJ  C24   C19  C2    122.35  3.000
 AIJ  C20   C19  C2    119.33  3.000
 AIJ  H20   C20  C21   118.88  3.000
 AIJ  H20   C20  C19   119.84  3.000
 AIJ  C21   C20  C19   121.28  3.000
 AIJ  H21   C21  C22   119.58  3.000
 AIJ  H21   C21  C20   120.32  3.000
 AIJ  C22   C21  C20   120.10  3.000
 AIJ  O25   C22  C23   124.50  3.000
 AIJ  O25   C22  C21   116.37  3.000
 AIJ  C23   C22  C21   119.13  3.000
 AIJ  H23   C23  C24   118.49  3.000
 AIJ  H23   C23  C22   121.49  3.000
 AIJ  C24   C23  C22   120.02  3.000
 AIJ  H24   C24  C23   118.31  3.000
 AIJ  H24   C24  C19   120.46  3.000
 AIJ  C23   C24  C19   121.22  3.000
 AIJ  C26   O25  C22   118.91  3.000
 AIJ  H262  C26  H261  106.99  3.000
 AIJ  H262  C26  C27   108.35  3.000
 AIJ  H261  C26  C27   111.08  3.000
 AIJ  H262  C26  O25   110.89  3.000
 AIJ  H261  C26  O25   110.40  3.000
 AIJ  C27   C26  O25   109.10  3.000
 AIJ  H27   C27  N29   110.54  3.000
 AIJ  H27   C27  C28   107.55  3.000
 AIJ  N29   C27  C28   111.04  3.000
 AIJ  H27   C27  C26   104.52  3.000
 AIJ  N29   C27  C26   112.10  3.000
 AIJ  C28   C27  C26   110.81  3.000
 AIJ  H283  C28  H282  107.21  3.000
 AIJ  H283  C28  H281  107.98  3.000
 AIJ  H282  C28  H281  108.28  3.000
 AIJ  H283  C28  C27   111.64  3.000
 AIJ  H282  C28  C27   110.27  3.000
 AIJ  H281  C28  C27   111.29  3.000
 AIJ  C33   N29  C30   106.10  3.000
 AIJ  C33   N29  C27   116.22  3.000
 AIJ  C30   N29  C27   113.45  3.000
 AIJ  H302  C30  H301  106.85  3.000
 AIJ  H302  C30  C31   109.97  3.000
 AIJ  H301  C30  C31   112.30  3.000
 AIJ  H302  C30  N29   111.40  3.000
 AIJ  H301  C30  N29   110.82  3.000
 AIJ  C31   C30  N29   105.58  3.000
 AIJ  H312  C31  H311  107.02  3.000
 AIJ  H312  C31  C32   110.86  3.000
 AIJ  H311  C31  C32   111.99  3.000
 AIJ  H312  C31  C30   110.25  3.000
 AIJ  H311  C31  C30   112.20  3.000
 AIJ  C32   C31  C30   104.57  3.000
 AIJ  H322  C32  H321  107.63  3.000
 AIJ  H322  C32  C33   112.64  3.000
 AIJ  H321  C32  C33   109.69  3.000
 AIJ  H322  C32  C31   113.13  3.000
 AIJ  H321  C32  C31   110.64  3.000
 AIJ  C33   C32  C31   103.09  3.000
 AIJ  H332  C33  H331  107.45  3.000
 AIJ  H332  C33  C32   112.14  3.000
 AIJ  H331  C33  C32   110.45  3.000
 AIJ  H332  C33  N29   111.63  3.000
 AIJ  H331  C33  N29   112.58  3.000
 AIJ  C32   C33  N29   102.65  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
 AIJ  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 AIJ  CONST_02  C7   C9   C10  C4      0.00   0.0  0
 AIJ  CONST_03  C9   C10  C4   C5      0.00   0.0  0
 AIJ  CONST_04  C9   C7   C6   C5      0.00   0.0  0
 AIJ  CONST_05  C10  C4   C5   C6      0.00   0.0  0
 AIJ  CONST_06  C10  C9   C7   C6      0.00   0.0  0
 AIJ  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 AIJ  CONST_08  C15  C17  C18  C12     0.00   0.0  0
 AIJ  CONST_09  C17  C18  C12  C13     0.00   0.0  0
 AIJ  CONST_10  C17  C15  C14  C13     0.00   0.0  0
 AIJ  CONST_11  C18  C12  C13  C14     0.00   0.0  0
 AIJ  CONST_12  C18  C17  C15  C14     0.00   0.0  0
 AIJ  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 AIJ  CONST_14  C22  C23  C24  C19     0.00   0.0  0
 AIJ  CONST_15  C23  C24  C19  C20     0.00   0.0  0
 AIJ  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 AIJ  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 AIJ  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 AIJ  CONST_19  C14  C13  C12  C1    180.00   0.0  0
 AIJ  CONST_20  C17  C18  C12  C1    180.00   0.0  0
 AIJ  CONST_21  C21  C20  C19  C2    180.00   0.0  0
 AIJ  CONST_22  C23  C24  C19  C2    180.00   0.0  0
 AIJ  CONST_23  O8   C7   C6   C5    180.00   0.0  0
 AIJ  CONST_24  C10  C9   C7   O8    180.00   0.0  0
 AIJ  CONST_25  O16  C15  C14  C13   180.00   0.0  0
 AIJ  CONST_26  C18  C17  C15  O16   180.00   0.0  0
 AIJ  CONST_27  O25  C22  C21  C20   180.00   0.0  0
 AIJ  CONST_28  O25  C22  C23  C24   180.00   0.0  0
 AIJ  CONST_29  H13  C13  C12  C1      0.00   0.0  0
 AIJ  CONST_30  H18  C18  C12  C1      0.00   0.0  0
 AIJ  CONST_31  H20  C20  C19  C2      0.00   0.0  0
 AIJ  CONST_32  H24  C24  C19  C2      0.00   0.0  0
 AIJ  CONST_33  H5   C5   C4   O3      0.00   0.0  0
 AIJ  CONST_34  H6   C6   C5   C4    180.00   0.0  0
 AIJ  CONST_35  H9   C9   C10  C4    180.00   0.0  0
 AIJ  CONST_36  H14  C14  C13  C12   180.00   0.0  0
 AIJ  CONST_37  H17  C17  C18  C12   180.00   0.0  0
 AIJ  CONST_38  H21  C21  C20  C19   180.00   0.0  0
 AIJ  CONST_39  H23  C23  C24  C19   180.00   0.0  0
 AIJ  Var_01    C4   C10  S11  C1      6.66  30.0  1
 AIJ  Var_02    C5   C4   O3   C2   -153.27  30.0  1
 AIJ  Var_03    C32  C31  C30  N29    -4.25  30.0  1
 AIJ  Var_04    C31  C32  C33  N29    38.62  30.0  1
 AIJ  Var_05    C32  C33  N29  C30   -42.76  30.0  1
 AIJ  Var_06    C33  C32  C31  C30   -20.75  30.0  1
 AIJ  Var_07    C33  N29  C30  C31    29.32  30.0  1
 AIJ  Var_08    C27  C26  O25  C22  -179.59  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
 AIJ  chir_01  C1   C2   S11  C12  positiv
 AIJ  chir_02  C2   O3   C19  C1   negativ
 AIJ  chir_03  C27  C26  C28  N29  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
 AIJ  plan-1  C1   0.020
 AIJ  plan-1  C12  0.020
 AIJ  plan-1  C13  0.020
 AIJ  plan-1  C14  0.020
 AIJ  plan-1  C15  0.020
 AIJ  plan-1  O16  0.020
 AIJ  plan-1  C17  0.020
 AIJ  plan-1  C18  0.020
 AIJ  plan-1  H13  0.020
 AIJ  plan-1  H14  0.020
 AIJ  plan-1  H17  0.020
 AIJ  plan-1  H18  0.020
 AIJ  plan-2  O3   0.020
 AIJ  plan-2  C4   0.020
 AIJ  plan-2  C5   0.020
 AIJ  plan-2  C6   0.020
 AIJ  plan-2  C7   0.020
 AIJ  plan-2  O8   0.020
 AIJ  plan-2  C9   0.020
 AIJ  plan-2  C10  0.020
 AIJ  plan-2  S11  0.020
 AIJ  plan-2  H5   0.020
 AIJ  plan-2  H6   0.020
 AIJ  plan-2  H9   0.020
 AIJ  plan-3  C2   0.020
 AIJ  plan-3  C19  0.020
 AIJ  plan-3  C20  0.020
 AIJ  plan-3  C21  0.020
 AIJ  plan-3  C22  0.020
 AIJ  plan-3  C23  0.020
 AIJ  plan-3  C24  0.020
 AIJ  plan-3  O25  0.020
 AIJ  plan-3  H20  0.020
 AIJ  plan-3  H21  0.020
 AIJ  plan-3  H23  0.020
 AIJ  plan-3  H24  0.020

