# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 08:00:56 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: (4~{R})-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(cc1OC)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
#
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
 EA9  EA9  (4~{R})-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one  ligand  61  35  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EA9
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
 EA9  C1   C  CH3   0  -0.666   -7.9536   7.2062  -2.2729
 EA9  C2   C  CH2   0  -0.456   -9.3275   6.7283  -1.8225
 EA9  C3   C  CH2   0  -0.168   -9.9061   7.6607  -0.7739
 EA9  O4   O  O2    0  -0.495  -11.1519   7.2097  -0.2388
 EA9  C5   C  CR6   0   0.264  -12.2296   7.3195  -1.0583
 EA9  C6   C  CR16  0  -0.310  -12.7079   6.2112  -1.7395
 EA9  C7   C  CR16  0  -0.327  -13.8339   6.2956  -2.5469
 EA9  C8   C  CR6   0   0.184  -14.4905   7.5083  -2.6785
 EA9  C9   C  CR15  0  -0.226  -15.6839   7.6571  -3.5901
 EA9  C10  C  CR55  0  -0.016  -16.7229   6.5924  -3.4762
 EA9  C11  C  CR5   0   0.181  -17.5811   5.9035  -2.5970
 EA9  C12  C  CR6   0  -0.057  -17.7458   6.1309  -1.1585
 EA9  C13  C  CR16  0  -0.320  -17.4886   7.4071  -0.6532
 EA9  C14  C  CR16  0  -0.268  -17.5825   7.6972   0.6973
 EA9  C15  C  CR16  0  -0.248  -17.9481   6.6910   1.5803
 EA9  C16  C  CR16  0  -0.381  -18.2072   5.4150   1.1088
 EA9  C17  C  CR6   0   0.332  -18.1057   5.1221  -0.2505
 EA9  O18  O  OH1   0  -0.611  -18.3275   3.8808  -0.7153
 EA9  N19  N  N     0  -0.256  -18.2495   4.9778  -3.2854
 EA9  N20  N  NR15  0  -0.505  -17.8372   5.0563  -4.5431
 EA9  C21  C  CR55  0   0.204  -16.9153   6.0147  -4.6912
 EA9  C22  C  CR5   0   0.573  -16.0194   6.5879  -5.7041
 EA9  O23  O  O     0  -0.463  -15.9020   6.3069  -6.8802
 EA9  N24  N  NR5   0  -0.501  -15.3184   7.5311  -5.0084
 EA9  C25  C  CH2   0  -0.364  -14.2506   8.3150  -5.5751
 EA9  C26  C  CR6   0   0.001  -14.4669   9.7932  -5.3985
 EA9  C27  C  CR16  0  -0.170  -15.6485  10.4164  -5.7827
 EA9  C28  C  CR16  0  -0.317  -15.7816  11.7812  -5.5916
 EA9  C29  C  CR16  0  -0.069  -14.7256  12.4774  -5.0195
 EA9  N30  N  N     0  -0.400  -13.5925  11.8970  -4.6460
 EA9  C31  C  CR16  0  -0.095  -13.4775  10.5877  -4.8332
 EA9  C32  C  CR16  0  -0.445  -14.0244   8.6261  -1.9942
 EA9  C33  C  CR6   0   0.343  -12.8974   8.5488  -1.1835
 EA9  O34  O  O2    0  -0.461  -12.3882   9.5831  -0.4929
 EA9  C35  C  CH3   0  -0.441  -13.0182  10.8440  -0.6060
 EA9  H1   H  HCH3  0   0.235   -7.5376   6.5433  -3.0310
 EA9  H2   H  HCH3  0   0.222   -8.0024   8.2085  -2.7018
 EA9  H3   H  HCH3  0   0.222   -7.2507   7.2368  -1.4388
 EA9  H4   H  HCH2  0   0.227   -9.9961   6.6738  -2.6854
 EA9  H5   H  HCH2  0   0.225   -9.2559   5.7177  -1.4122
 EA9  H6   H  HCH2  0   0.227   -9.2307   7.7216   0.0816
 EA9  H7   H  HCH2  0   0.215  -10.0035   8.6711  -1.1848
 EA9  H8   H  HCR6  0   0.264  -12.1907   5.2668  -1.6239
 EA9  H9   H  HCR6  0   0.253  -14.1878   5.4163  -3.0709
 EA9  H10  H  HCR5  0   0.295  -16.1238   8.6479  -3.4282
 EA9  H11  H  HCR6  0   0.258  -17.2209   8.2004  -1.3398
 EA9  H12  H  HCR6  0   0.254  -17.3784   8.6978   1.0535
 EA9  H13  H  HCR6  0   0.260  -18.0323   6.8935   2.6400
 EA9  H14  H  HCR6  0   0.270  -18.4863   4.6294   1.8027
 EA9  H15  H  HOH1  0   0.474  -18.5219   3.2843   0.0171
 EA9  H17  H  HCH2  0   0.287  -14.1856   8.0660  -6.6350
 EA9  H18  H  HCH2  0   0.270  -13.2959   8.0297  -5.1232
 EA9  H19  H  HCR6  0   0.272  -16.4562   9.8428  -6.2222
 EA9  H20  H  HCR6  0   0.271  -16.6854  12.3013  -5.8781
 EA9  H21  H  HCR6  0   0.264  -14.8019  13.5465  -4.8545
 EA9  H22  H  HCR6  0   0.261  -12.5460  10.1336  -4.5086
 EA9  H23  H  HCR6  0   0.285  -14.5555   9.5628  -2.1055
 EA9  H24  H  HCH3  0   0.262  -12.4473  11.5296   0.0152
 EA9  H25  H  HCH3  0   0.229  -13.0134  11.2134  -1.6351
 EA9  H26  H  HCH3  0   0.229  -14.0498  10.8184  -0.2451
 EA9  H16  H  HNR5  0   0.424  -18.2192   4.4314  -5.2363

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
 EA9  C28  C27  aromatic  1.385  0.020  1.385
 EA9  C28  C29  aromatic  1.388  0.020  1.388
 EA9  C27  C26  aromatic  1.390  0.020  1.390
 EA9  C29  N30  aromatic  1.327  0.020  1.327
 EA9  O23  C22  double    1.215  0.020  1.215
 EA9  N30  C31  aromatic  1.328  0.020  1.328
 EA9  C26  C31  aromatic  1.389  0.020  1.389
 EA9  C26  C25  single    1.504  0.020  1.504
 EA9  C22  C21  single    1.469  0.020  1.469
 EA9  C22  N24  single    1.366  0.020  1.366
 EA9  N20  C21  aromatic  1.338  0.020  1.338
 EA9  N20  N19  aromatic  1.326  0.020  1.326
 EA9  C21  C10  aromatic  1.359  0.020  1.359
 EA9  C25  N24  single    1.441  0.020  1.441
 EA9  N24  C9   single    1.470  0.020  1.470
 EA9  N19  C11  aromatic  1.333  0.020  1.333
 EA9  C10  C9   single    1.492  0.020  1.492
 EA9  C10  C11  aromatic  1.409  0.020  1.409
 EA9  C35  O34  single    1.414  0.020  1.414
 EA9  C9   C8   single    1.509  0.020  1.509
 EA9  C11  C12  single    1.466  0.020  1.466
 EA9  C1   C2   single    1.523  0.020  1.523
 EA9  C8   C32  aromatic  1.391  0.020  1.391
 EA9  C8   C7   aromatic  1.385  0.020  1.385
 EA9  C32  C33  aromatic  1.390  0.020  1.390
 EA9  O34  C33  single    1.344  0.020  1.344
 EA9  C7   C6   aromatic  1.388  0.020  1.388
 EA9  C33  C5   aromatic  1.405  0.020  1.405
 EA9  C2   C3   single    1.518  0.020  1.518
 EA9  C12  C13  aromatic  1.396  0.020  1.396
 EA9  C12  C17  aromatic  1.404  0.020  1.404
 EA9  C6   C5   aromatic  1.386  0.020  1.386
 EA9  C5   O4   single    1.358  0.020  1.358
 EA9  C3   O4   single    1.429  0.020  1.429
 EA9  C13  C14  aromatic  1.385  0.020  1.385
 EA9  O18  C17  single    1.344  0.020  1.344
 EA9  C17  C16  aromatic  1.394  0.020  1.394
 EA9  C14  C15  aromatic  1.388  0.020  1.388
 EA9  C16  C15  aromatic  1.385  0.020  1.385
 EA9  C1   H1   single    0.970  0.020  1.090
 EA9  C1   H2   single    0.970  0.020  1.090
 EA9  C1   H3   single    0.970  0.020  1.090
 EA9  C2   H4   single    0.970  0.020  1.090
 EA9  C2   H5   single    0.970  0.020  1.090
 EA9  C3   H6   single    0.970  0.020  1.090
 EA9  C3   H7   single    0.970  0.020  1.090
 EA9  C6   H8   single    0.930  0.020  1.080
 EA9  C7   H9   single    0.930  0.020  1.080
 EA9  C9   H10  single    0.970  0.020  1.090
 EA9  C13  H11  single    0.930  0.020  1.080
 EA9  C14  H12  single    0.930  0.020  1.080
 EA9  C15  H13  single    0.930  0.020  1.080
 EA9  C16  H14  single    0.930  0.020  1.080
 EA9  O18  H15  single    0.850  0.020  0.980
 EA9  C25  H17  single    0.970  0.020  1.090
 EA9  C25  H18  single    0.970  0.020  1.090
 EA9  C27  H19  single    0.930  0.020  1.080
 EA9  C28  H20  single    0.930  0.020  1.080
 EA9  C29  H21  single    0.930  0.020  1.080
 EA9  C31  H22  single    0.930  0.020  1.080
 EA9  C32  H23  single    0.930  0.020  1.080
 EA9  C35  H24  single    0.970  0.020  1.090
 EA9  C35  H25  single    0.970  0.020  1.090
 EA9  C35  H26  single    0.970  0.020  1.090
 EA9  N20  H16  single    0.860  0.020  1.020

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
 EA9  H3   C1   H2   107.67  3.000
 EA9  H3   C1   H1   107.64  3.000
 EA9  H2   C1   H1   107.60  3.000
 EA9  H3   C1   C2   111.34  3.000
 EA9  H2   C1   C2   111.35  3.000
 EA9  H1   C1   C2   111.06  3.000
 EA9  H5   C2   H4   106.87  3.000
 EA9  H5   C2   C3   109.49  3.000
 EA9  H4   C2   C3   110.06  3.000
 EA9  H5   C2   C1   110.00  3.000
 EA9  H4   C2   C1   109.51  3.000
 EA9  C3   C2   C1   110.83  3.000
 EA9  H7   C3   H6   107.31  3.000
 EA9  H7   C3   O4   110.74  3.000
 EA9  H6   C3   O4   105.28  3.000
 EA9  H7   C3   C2   109.97  3.000
 EA9  H6   C3   C2   109.87  3.000
 EA9  O4   C3   C2   113.40  3.000
 EA9  C5   O4   C3   116.12  3.000
 EA9  C33  C5   C6   119.47  3.000
 EA9  C6   C5   O4   120.37  3.000
 EA9  C33  C5   O4   120.12  3.000
 EA9  H8   C6   C7   120.17  3.000
 EA9  H8   C6   C5   118.69  3.000
 EA9  C7   C6   C5   121.14  3.000
 EA9  H9   C7   C8   120.65  3.000
 EA9  H9   C7   C6   119.81  3.000
 EA9  C8   C7   C6   119.54  3.000
 EA9  C32  C8   C9   118.88  3.000
 EA9  C32  C8   C7   119.86  3.000
 EA9  C9   C8   C7   121.23  3.000
 EA9  H10  C9   N24  108.65  3.000
 EA9  H10  C9   C10  110.75  3.000
 EA9  N24  C9   C10  100.70  3.000
 EA9  H10  C9   C8   108.50  3.000
 EA9  C10  C9   C8   115.74  3.000
 EA9  N24  C9   C8   112.19  3.000
 EA9  C21  C10  C11  105.30  3.000
 EA9  C11  C10  C9   145.18  3.000
 EA9  C21  C10  C9   109.49  3.000
 EA9  N19  C11  C12  123.92  3.000
 EA9  C12  C11  C10  127.25  3.000
 EA9  N19  C11  C10  108.83  3.000
 EA9  C17  C12  C13  118.02  3.000
 EA9  C17  C12  C11  123.51  3.000
 EA9  C13  C12  C11  118.44  3.000
 EA9  H11  C13  C14  118.80  3.000
 EA9  H11  C13  C12  119.06  3.000
 EA9  C14  C13  C12  122.14  3.000
 EA9  H12  C14  C15  120.73  3.000
 EA9  H12  C14  C13  120.15  3.000
 EA9  C15  C14  C13  119.11  3.000
 EA9  H13  C15  C16  119.43  3.000
 EA9  H13  C15  C14  120.52  3.000
 EA9  C16  C15  C14  120.05  3.000
 EA9  H14  C16  C17  119.36  3.000
 EA9  H14  C16  C15  119.85  3.000
 EA9  C17  C16  C15  120.80  3.000
 EA9  O18  C17  C16  121.28  3.000
 EA9  C16  C17  C12  119.88  3.000
 EA9  O18  C17  C12  118.83  3.000
 EA9  H15  O18  C17  110.00  3.000
 EA9  N20  N19  C11  107.02  3.000
 EA9  H16  N20  C21  128.96  3.000
 EA9  H16  N20  N19  119.84  3.000
 EA9  C21  N20  N19  111.20  3.000
 EA9  C22  C21  N20  140.91  3.000
 EA9  N20  C21  C10  107.64  3.000
 EA9  C22  C21  C10  111.36  3.000
 EA9  N24  C22  O23  127.11  3.000
 EA9  N24  C22  C21  103.38  3.000
 EA9  O23  C22  C21  129.52  3.000
 EA9  C25  N24  C22  123.77  3.000
 EA9  C25  N24  C9   121.14  3.000
 EA9  C22  N24  C9   115.03  3.000
 EA9  H18  C25  H17  106.85  3.000
 EA9  H18  C25  C26  109.46  3.000
 EA9  H17  C25  C26  110.30  3.000
 EA9  H18  C25  N24  110.02  3.000
 EA9  H17  C25  N24  107.59  3.000
 EA9  C26  C25  N24  112.45  3.000
 EA9  C31  C26  C27  117.48  3.000
 EA9  C31  C26  C25  120.49  3.000
 EA9  C27  C26  C25  122.03  3.000
 EA9  H19  C27  C28  120.40  3.000
 EA9  H19  C27  C26  120.55  3.000
 EA9  C28  C27  C26  119.05  3.000
 EA9  H20  C28  C29  120.25  3.000
 EA9  H20  C28  C27  121.19  3.000
 EA9  C29  C28  C27  118.56  3.000
 EA9  H21  C29  N30  116.65  3.000
 EA9  H21  C29  C28  120.24  3.000
 EA9  N30  C29  C28  123.11  3.000
 EA9  C31  N30  C29  117.75  3.000
 EA9  H22  C31  N30  116.39  3.000
 EA9  H22  C31  C26  119.56  3.000
 EA9  N30  C31  C26  124.04  3.000
 EA9  H23  C32  C33  120.38  3.000
 EA9  H23  C32  C8   118.70  3.000
 EA9  C33  C32  C8   120.92  3.000
 EA9  O34  C33  C32  124.33  3.000
 EA9  O34  C33  C5   116.59  3.000
 EA9  C32  C33  C5   119.08  3.000
 EA9  C35  O34  C33  118.45  3.000
 EA9  H26  C35  H25  108.83  3.000
 EA9  H26  C35  H24  108.77  3.000
 EA9  H25  C35  H24  108.81  3.000
 EA9  H26  C35  O34  111.91  3.000
 EA9  H25  C35  O34  112.00  3.000
 EA9  H24  C35  O34  106.42  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
 EA9  CONST_01  C8   C32  C33  C5      0.00   0.0  0
 EA9  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 EA9  CONST_03  C32  C8   C7   C6      0.00   0.0  0
 EA9  CONST_04  C32  C33  C5   C6      0.00   0.0  0
 EA9  CONST_05  C33  C32  C8   C7      0.00   0.0  0
 EA9  CONST_06  C33  C5   C6   C7      0.00   0.0  0
 EA9  CONST_07  N19  N20  C21  C10     0.00   0.0  0
 EA9  CONST_08  N20  N19  C11  C10     0.00   0.0  0
 EA9  CONST_11  C21  N20  N19  C11     0.00   0.0  0
 EA9  CONST_12  N20  C21  C10  C11     0.00   0.0  0
 EA9  CONST_13  C14  C13  C12  C11   180.00   0.0  0
 EA9  CONST_14  C16  C17  C12  C11   180.00   0.0  0
 EA9  CONST_15  N20  N19  C11  C12   180.00   0.0  0
 EA9  CONST_16  C21  C10  C11  C12   180.00   0.0  0
 EA9  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 EA9  CONST_18  C15  C16  C17  C12     0.00   0.0  0
 EA9  CONST_20  C16  C17  C12  C13     0.00   0.0  0
 EA9  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 EA9  CONST_22  C17  C12  C13  C14     0.00   0.0  0
 EA9  CONST_23  C17  C16  C15  C14     0.00   0.0  0
 EA9  CONST_25  C21  C10  C11  N19     0.00   0.0  0
 EA9  CONST_26  C29  C28  C27  C26     0.00   0.0  0
 EA9  CONST_27  C29  N30  C31  C26     0.00   0.0  0
 EA9  CONST_28  N30  C29  C28  C27     0.00   0.0  0
 EA9  CONST_29  N30  C31  C26  C27     0.00   0.0  0
 EA9  CONST_30  C31  C26  C27  C28     0.00   0.0  0
 EA9  CONST_31  C31  N30  C29  C28     0.00   0.0  0
 EA9  CONST_32  C9   C8   C7   C6    180.00   0.0  0
 EA9  CONST_33  C12  C11  C10  C9      0.00   0.0  0
 EA9  CONST_34  C33  C32  C8   C9    180.00   0.0  0
 EA9  CONST_35  C21  C22  N24  C9      0.00   0.0  0
 EA9  CONST_36  C32  C33  C5   O4    180.00   0.0  0
 EA9  CONST_37  C7   C6   C5   O4    180.00   0.0  0
 EA9  CONST_38  O34  C33  C5   C6    180.00   0.0  0
 EA9  CONST_39  O34  C33  C32  C8    180.00   0.0  0
 EA9  CONST_40  O18  C17  C12  C11     0.00   0.0  0
 EA9  CONST_41  O18  C17  C12  C13   180.00   0.0  0
 EA9  CONST_42  O18  C17  C16  C15   180.00   0.0  0
 EA9  CONST_43  C28  C27  C26  C25   180.00   0.0  0
 EA9  CONST_44  N30  C31  C26  C25   180.00   0.0  0
 EA9  CONST_45  O23  C22  N24  C9    180.00   0.0  0
 EA9  CONST_46  C25  N24  C22  C21   180.00   0.0  0
 EA9  CONST_47  H23  C32  C33  C5    180.00   0.0  0
 EA9  CONST_48  H9   C7   C6   C5    180.00   0.0  0
 EA9  CONST_49  H8   C6   C7   C8    180.00   0.0  0
 EA9  CONST_50  H16  N20  C21  C10   180.00   0.0  0
 EA9  CONST_51  H11  C13  C12  C11     0.00   0.0  0
 EA9  CONST_52  H12  C14  C13  C12   180.00   0.0  0
 EA9  CONST_53  H14  C16  C17  C12   180.00   0.0  0
 EA9  CONST_54  H13  C15  C14  C13   180.00   0.0  0
 EA9  CONST_55  H20  C28  C27  C26   180.00   0.0  0
 EA9  CONST_56  H21  C29  C28  C27   180.00   0.0  0
 EA9  CONST_57  H22  C31  C26  C27   180.00   0.0  0
 EA9  CONST_58  H19  C27  C28  C29   180.00   0.0  0
 EA9  CONST_59  C25  N24  C22  O23     0.00   0.0  0
 EA9  Var_01    C26  C25  N24  C9    -57.01  30.0  2
 EA9  Var_02    C27  C26  C25  N24   -52.24  30.0  2
 EA9  Var_03    C33  C5   O4   C3    -81.41  30.0  2
 EA9  Var_04    H6   C3   O4   C5    166.76  30.0  1
 EA9  Var_05    H24  C35  O34  C33  -179.37  30.0  3
 EA9  Var_06    O4   C3   C2   C1   -175.58  30.0  3
 EA9  Var_07    H1   C1   C2   C3   -179.60  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
 EA9  chir_01  C9  N24  C10  C8  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
 EA9  plan-1  O4   0.020
 EA9  plan-1  C5   0.020
 EA9  plan-1  C6   0.020
 EA9  plan-1  C7   0.020
 EA9  plan-1  C8   0.020
 EA9  plan-1  C9   0.020
 EA9  plan-1  C32  0.020
 EA9  plan-1  C33  0.020
 EA9  plan-1  O34  0.020
 EA9  plan-1  H8   0.020
 EA9  plan-1  H9   0.020
 EA9  plan-1  H23  0.020
 EA9  plan-2  C11  0.020
 EA9  plan-2  C12  0.020
 EA9  plan-2  C13  0.020
 EA9  plan-2  C14  0.020
 EA9  plan-2  C15  0.020
 EA9  plan-2  C16  0.020
 EA9  plan-2  C17  0.020
 EA9  plan-2  O18  0.020
 EA9  plan-2  H11  0.020
 EA9  plan-2  H12  0.020
 EA9  plan-2  H13  0.020
 EA9  plan-2  H14  0.020
 EA9  plan-3  C25  0.020
 EA9  plan-3  C26  0.020
 EA9  plan-3  C27  0.020
 EA9  plan-3  C28  0.020
 EA9  plan-3  C29  0.020
 EA9  plan-3  N30  0.020
 EA9  plan-3  C31  0.020
 EA9  plan-3  H19  0.020
 EA9  plan-3  H20  0.020
 EA9  plan-3  H21  0.020
 EA9  plan-3  H22  0.020
 EA9  plan-4  C9   0.020
 EA9  plan-4  C10  0.020
 EA9  plan-4  C11  0.020
 EA9  plan-4  C12  0.020
 EA9  plan-4  N19  0.020
 EA9  plan-4  N20  0.020
 EA9  plan-4  C21  0.020
 EA9  plan-4  C22  0.020
 EA9  plan-4  O23  0.020
 EA9  plan-4  N24  0.020
 EA9  plan-4  C25  0.020
 EA9  plan-4  H16  0.020

