# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:46:29 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
#
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
 2GJ  2GJ  5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide  ligand  65  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2GJ
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
 2GJ  C25   C  CH2   0  -0.303  36.4401   5.1217  21.5626
 2GJ  C26   C  CH2   0  -0.189  36.1280   3.7984  20.8904
 2GJ  O27   O  O2    0  -0.485  36.1001   2.7386  21.8206
 2GJ  C28   C  CH2   0  -0.187  35.1562   2.9909  22.8382
 2GJ  C29   C  CH2   0  -0.299  35.4405   4.2953  23.5569
 2GJ  N24   N  NT    0  -0.419  35.4674   5.3912  22.6055
 2GJ  C23   C  CH2   0  -0.326  35.7069   6.6662  23.2460
 2GJ  C20   C  CR6   0   0.088  34.5626   7.0964  24.1246
 2GJ  C21   C  CR16  0  -0.262  33.2519   7.0417  23.6565
 2GJ  C22   C  CR16  0  -0.279  32.2019   7.4907  24.4388
 2GJ  C19   C  CR16  0  -0.301  34.7898   7.5936  25.4022
 2GJ  C18   C  CR16  0  -0.271  33.7409   8.0474  26.1892
 2GJ  C7    C  CR6   0  -0.004  32.4358   8.0090  25.7115
 2GJ  C3    C  CR5   0  -0.149  31.3289   8.5557  26.5059
 2GJ  C2    C  CR5   0   0.130  30.8479   8.1434  27.7763
 2GJ  C8    C  C     0   0.516  31.3446   7.0031  28.6040
 2GJ  O9    O  O     0  -0.466  31.9186   6.0671  28.0725
 2GJ  N10   N  NH1   0  -0.628  31.0946   7.1057  29.9125
 2GJ  C11   C  CH2   0  -0.299  31.5261   6.1154  30.8786
 2GJ  C12   C  CH3   0  -0.661  32.9540   6.3378  31.3540
 2GJ  N1    N  N     0  -0.156  29.8328   8.8561  28.1685
 2GJ  O5    O  O     0  -0.375  29.6259   9.7728  27.1932
 2GJ  C4    C  CR5   0   0.495  30.5124   9.6071  26.1964
 2GJ  C6    C  CR6   0  -0.146  30.4525  10.5294  25.0765
 2GJ  C13   C  CR16  0  -0.373  31.6317  10.8156  24.3789
 2GJ  C14   C  CR6   0   0.044  31.6923  11.6490  23.2813
 2GJ  C30   C  CH1   0  -0.348  33.0013  11.9631  22.5870
 2GJ  C32   C  CH3   0  -0.634  33.5844  13.2803  23.1072
 2GJ  C31   C  CH3   0  -0.659  34.0319  10.8427  22.6937
 2GJ  C15   C  CR6   0   0.328  30.4845  12.2436  22.8722
 2GJ  O34   O  OH1   0  -0.618  30.4021  13.0895  21.8312
 2GJ  C16   C  CR16  0  -0.429  29.2984  11.9887  23.5452
 2GJ  C17   C  CR6   0   0.341  29.2639  11.1422  24.6454
 2GJ  O33   O  OH1   0  -0.621  28.0586  10.9561  25.2073
 2GJ  H251  H  HCH2  0   0.197  37.4708   5.0989  21.9571
 2GJ  H252  H  HCH2  0   0.242  36.3997   5.9169  20.8139
 2GJ  H261  H  HCH2  0   0.200  35.1647   3.8746  20.3660
 2GJ  H262  H  HCH2  0   0.236  36.8945   3.5648  20.1498
 2GJ  H281  H  HCH2  0   0.200  34.1404   3.0248  22.4193
 2GJ  H282  H  HCH2  0   0.236  35.2020   2.1578  23.5409
 2GJ  H291  H  HCH2  0   0.245  34.6517   4.4649  24.2929
 2GJ  H292  H  HCH2  0   0.198  36.3918   4.2183  24.1121
 2GJ  H231  H  HCH2  0   0.214  36.6409   6.6681  23.8333
 2GJ  H232  H  HCH2  0   0.251  35.8396   7.4150  22.4581
 2GJ  H21   H  HCR6  0   0.246  33.0530   6.6393  22.6710
 2GJ  H19   H  HCR6  0   0.249  35.8016   7.6351  25.7885
 2GJ  H22   H  HCR6  0   0.247  31.1896   7.4468  24.0562
 2GJ  H18   H  HCR6  0   0.246  33.9454   8.4469  27.1747
 2GJ  H10   H  HNH1  0   0.409  30.6721   7.9517  30.2608
 2GJ  H111  H  HCH2  0   0.255  30.8351   6.1645  31.7193
 2GJ  H112  H  HCH2  0   0.246  31.4211   5.1243  30.4382
 2GJ  H121  H  HCH3  0   0.232  33.6603   6.2634  30.5275
 2GJ  H122  H  HCH3  0   0.229  33.0655   7.3203  31.8133
 2GJ  H123  H  HCH3  0   0.234  33.2242   5.5869  32.0968
 2GJ  H13   H  HCR6  0   0.269  32.5459  10.3619  24.7339
 2GJ  H30   H  HCH1  0   0.234  32.8069  12.0796  21.5130
 2GJ  H321  H  HCH3  0   0.228  33.8540  13.1869  24.1606
 2GJ  H322  H  HCH3  0   0.234  34.4831  13.5536  22.5522
 2GJ  H323  H  HCH3  0   0.228  32.8780  14.1070  23.0204
 2GJ  H311  H  HCH3  0   0.241  34.9020  11.0852  22.0832
 2GJ  H312  H  HCH3  0   0.223  34.3866  10.7071  23.7166
 2GJ  H313  H  HCH3  0   0.241  33.6329   9.8871  22.3524
 2GJ  H34   H  HOH1  0   0.481  31.2464  13.1721  21.3742
 2GJ  H16   H  HCR6  0   0.275  28.3817  12.4587  23.2096
 2GJ  H33   H  HOH1  0   0.479  28.1036  10.4194  26.0065

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
 2GJ  C25  C26   single    1.517  0.020  1.517
 2GJ  C25  N24   single    1.451  0.020  1.451
 2GJ  C26  O27   single    1.410  0.020  1.410
 2GJ  O27  C28   single    1.411  0.020  1.411
 2GJ  C28  C29   single    1.516  0.020  1.516
 2GJ  C29  N24   single    1.452  0.020  1.452
 2GJ  N24  C23   single    1.447  0.020  1.447
 2GJ  C23  C20   single    1.506  0.020  1.506
 2GJ  C20  C21   aromatic  1.393  0.020  1.393
 2GJ  C20  C19   aromatic  1.390  0.020  1.390
 2GJ  C21  C22   aromatic  1.384  0.020  1.384
 2GJ  C22  C7    aromatic  1.394  0.020  1.394
 2GJ  C19  C18   aromatic  1.388  0.020  1.388
 2GJ  C18  C7    aromatic  1.390  0.020  1.390
 2GJ  C7   C3    single    1.468  0.020  1.468
 2GJ  C3   C2    aromatic  1.420  0.020  1.420
 2GJ  C3   C4    aromatic  1.367  0.020  1.367
 2GJ  C2   C8    single    1.494  0.020  1.494
 2GJ  C2   N1    aromatic  1.301  0.020  1.301
 2GJ  C8   O9    double    1.220  0.020  1.220
 2GJ  C8   N10   single    1.336  0.020  1.336
 2GJ  N10  C11   single    1.449  0.020  1.449
 2GJ  C11  C12   single    1.521  0.020  1.521
 2GJ  N1   O5    aromatic  1.354  0.020  1.354
 2GJ  O5   C4    aromatic  1.344  0.020  1.344
 2GJ  C4   C6    single    1.452  0.020  1.452
 2GJ  C6   C13   aromatic  1.400  0.020  1.400
 2GJ  C6   C17   aromatic  1.405  0.020  1.405
 2GJ  C13  C14   aromatic  1.380  0.020  1.380
 2GJ  C14  C30   single    1.515  0.020  1.515
 2GJ  C14  C15   aromatic  1.407  0.020  1.407
 2GJ  C30  C32   single    1.532  0.020  1.532
 2GJ  C30  C31   single    1.526  0.020  1.526
 2GJ  C15  O34   single    1.344  0.020  1.344
 2GJ  C15  C16   aromatic  1.387  0.020  1.387
 2GJ  C16  C17   aromatic  1.389  0.020  1.389
 2GJ  C17  O33   single    1.343  0.020  1.343
 2GJ  C25  H251  single    0.970  0.020  1.090
 2GJ  C25  H252  single    0.970  0.020  1.090
 2GJ  C26  H261  single    0.970  0.020  1.090
 2GJ  C26  H262  single    0.970  0.020  1.090
 2GJ  C28  H281  single    0.970  0.020  1.090
 2GJ  C28  H282  single    0.970  0.020  1.090
 2GJ  C29  H291  single    0.970  0.020  1.090
 2GJ  C29  H292  single    0.970  0.020  1.090
 2GJ  C23  H231  single    0.970  0.020  1.090
 2GJ  C23  H232  single    0.970  0.020  1.090
 2GJ  C21  H21   single    0.930  0.020  1.080
 2GJ  C19  H19   single    0.930  0.020  1.080
 2GJ  C22  H22   single    0.930  0.020  1.080
 2GJ  C18  H18   single    0.930  0.020  1.080
 2GJ  N10  H10   single    0.860  0.020  1.020
 2GJ  C11  H111  single    0.970  0.020  1.090
 2GJ  C11  H112  single    0.970  0.020  1.090
 2GJ  C12  H121  single    0.970  0.020  1.090
 2GJ  C12  H122  single    0.970  0.020  1.090
 2GJ  C12  H123  single    0.970  0.020  1.090
 2GJ  C13  H13   single    0.930  0.020  1.080
 2GJ  C30  H30   single    0.970  0.020  1.090
 2GJ  C32  H321  single    0.970  0.020  1.090
 2GJ  C32  H322  single    0.970  0.020  1.090
 2GJ  C32  H323  single    0.970  0.020  1.090
 2GJ  C31  H311  single    0.970  0.020  1.090
 2GJ  C31  H312  single    0.970  0.020  1.090
 2GJ  C31  H313  single    0.970  0.020  1.090
 2GJ  O34  H34   single    0.850  0.020  0.980
 2GJ  C16  H16   single    0.930  0.020  1.080
 2GJ  O33  H33   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
 2GJ  H252  C25  H251  107.12  3.000
 2GJ  H252  C25  N24   109.41  3.000
 2GJ  H251  C25  N24   111.89  3.000
 2GJ  H252  C25  C26   108.88  3.000
 2GJ  H251  C25  C26   109.42  3.000
 2GJ  N24   C25  C26   110.03  3.000
 2GJ  H262  C26  H261  107.86  3.000
 2GJ  H262  C26  O27   107.50  3.000
 2GJ  H261  C26  O27   110.45  3.000
 2GJ  H262  C26  C25   110.06  3.000
 2GJ  H261  C26  C25   109.35  3.000
 2GJ  O27   C26  C25   111.55  3.000
 2GJ  C28   O27  C26   110.77  3.000
 2GJ  H282  C28  H281  107.93  3.000
 2GJ  H282  C28  C29   110.11  3.000
 2GJ  H281  C28  C29   109.11  3.000
 2GJ  H282  C28  O27   107.46  3.000
 2GJ  H281  C28  O27   110.42  3.000
 2GJ  C29   C28  O27   111.73  3.000
 2GJ  H292  C29  H291  107.11  3.000
 2GJ  H292  C29  N24   111.49  3.000
 2GJ  H291  C29  N24   109.74  3.000
 2GJ  H292  C29  C28   109.87  3.000
 2GJ  H291  C29  C28   108.52  3.000
 2GJ  N24   C29  C28   110.02  3.000
 2GJ  C23   N24  C29   112.23  3.000
 2GJ  C23   N24  C25   111.76  3.000
 2GJ  C29   N24  C25   110.07  3.000
 2GJ  H232  C23  H231  106.22  3.000
 2GJ  H232  C23  C20   108.46  3.000
 2GJ  H231  C23  C20   109.41  3.000
 2GJ  H232  C23  N24   107.71  3.000
 2GJ  H231  C23  N24   112.17  3.000
 2GJ  C20   C23  N24   112.60  3.000
 2GJ  C19   C20  C21   118.49  3.000
 2GJ  C19   C20  C23   120.96  3.000
 2GJ  C21   C20  C23   120.52  3.000
 2GJ  H21   C21  C22   119.70  3.000
 2GJ  H21   C21  C20   119.56  3.000
 2GJ  C22   C21  C20   120.74  3.000
 2GJ  H22   C22  C7    119.63  3.000
 2GJ  H22   C22  C21   119.75  3.000
 2GJ  C7    C22  C21   120.61  3.000
 2GJ  H19   C19  C18   119.41  3.000
 2GJ  H19   C19  C20   119.61  3.000
 2GJ  C18   C19  C20   120.98  3.000
 2GJ  H18   C18  C7    120.01  3.000
 2GJ  H18   C18  C19   119.60  3.000
 2GJ  C7    C18  C19   120.38  3.000
 2GJ  C3    C7   C18   120.77  3.000
 2GJ  C3    C7   C22   120.39  3.000
 2GJ  C18   C7   C22   118.79  3.000
 2GJ  C4    C3   C2    102.93  3.000
 2GJ  C4    C3   C7    127.90  3.000
 2GJ  C2    C3   C7    129.17  3.000
 2GJ  N1    C2   C8    120.70  3.000
 2GJ  N1    C2   C3    112.03  3.000
 2GJ  C8    C2   C3    127.22  3.000
 2GJ  N10   C8   O9    125.00  3.000
 2GJ  N10   C8   C2    114.95  3.000
 2GJ  O9    C8   C2    120.04  3.000
 2GJ  H10   N10  C11   117.91  3.000
 2GJ  H10   N10  C8    118.77  3.000
 2GJ  C11   N10  C8    123.00  3.000
 2GJ  H112  C11  H111  106.97  3.000
 2GJ  H112  C11  C12   110.47  3.000
 2GJ  H111  C11  C12   110.34  3.000
 2GJ  H112  C11  N10   108.87  3.000
 2GJ  H111  C11  N10   107.15  3.000
 2GJ  C12   C11  N10   112.82  3.000
 2GJ  H123  C12  H122  107.96  3.000
 2GJ  H123  C12  H121  108.00  3.000
 2GJ  H122  C12  H121  108.34  3.000
 2GJ  H123  C12  C11   110.17  3.000
 2GJ  H122  C12  C11   111.06  3.000
 2GJ  H121  C12  C11   111.18  3.000
 2GJ  O5    N1   C2    105.84  3.000
 2GJ  C4    O5   N1    110.48  3.000
 2GJ  C6    C4   O5    117.80  3.000
 2GJ  C6    C4   C3    133.47  3.000
 2GJ  O5    C4   C3    108.72  3.000
 2GJ  C17   C6   C13   118.07  3.000
 2GJ  C17   C6   C4    123.27  3.000
 2GJ  C13   C6   C4    118.65  3.000
 2GJ  H13   C13  C14   118.54  3.000
 2GJ  H13   C13  C6    117.59  3.000
 2GJ  C14   C13  C6    123.86  3.000
 2GJ  C15   C14  C30   121.40  3.000
 2GJ  C15   C14  C13   116.67  3.000
 2GJ  C30   C14  C13   121.87  3.000
 2GJ  H30   C30  C31   105.43  3.000
 2GJ  H30   C30  C32   107.97  3.000
 2GJ  C31   C30  C32   110.52  3.000
 2GJ  H30   C30  C14   108.51  3.000
 2GJ  C31   C30  C14   113.54  3.000
 2GJ  C32   C30  C14   110.59  3.000
 2GJ  H323  C32  H322  107.65  3.000
 2GJ  H323  C32  H321  107.55  3.000
 2GJ  H322  C32  H321  108.00  3.000
 2GJ  H323  C32  C30   112.22  3.000
 2GJ  H322  C32  C30   110.87  3.000
 2GJ  H321  C32  C30   110.38  3.000
 2GJ  H313  C31  H312  107.67  3.000
 2GJ  H313  C31  H311  108.16  3.000
 2GJ  H312  C31  H311  107.05  3.000
 2GJ  H313  C31  C30   111.99  3.000
 2GJ  H312  C31  C30   112.11  3.000
 2GJ  H311  C31  C30   109.67  3.000
 2GJ  C16   C15  O34   116.04  3.000
 2GJ  C16   C15  C14   121.01  3.000
 2GJ  O34   C15  C14   122.95  3.000
 2GJ  H34   O34  C15   111.57  3.000
 2GJ  H16   C16  C17   119.26  3.000
 2GJ  H16   C16  C15   119.57  3.000
 2GJ  C17   C16  C15   121.17  3.000
 2GJ  O33   C17  C16   116.00  3.000
 2GJ  O33   C17  C6    124.78  3.000
 2GJ  C16   C17  C6    119.21  3.000
 2GJ  H33   O33  C17   112.48  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
 2GJ  CONST_01  C7    C22  C21  C20    0.00   0.0  0
 2GJ  CONST_02  C7    C18  C19  C20    0.00   0.0  0
 2GJ  CONST_03  C18   C19  C20  C21    0.00   0.0  0
 2GJ  CONST_04  C18   C7   C22  C21    0.00   0.0  0
 2GJ  CONST_05  C3    C7   C22  C21  180.00   0.0  0
 2GJ  CONST_06  C19   C20  C21  C22    0.00   0.0  0
 2GJ  CONST_07  C19   C18  C7   C22    0.00   0.0  0
 2GJ  CONST_10  C3    C7   C18  C19  180.00   0.0  0
 2GJ  CONST_13  N1    C2   C3   C7   180.00   0.0  0
 2GJ  CONST_14  O5    C4   C3   C7   180.00   0.0  0
 2GJ  CONST_15  C6    C4   C3   C7     0.00   0.0  0
 2GJ  CONST_16  O5    N1   C2   C3     0.00   0.0  0
 2GJ  CONST_17  N1    O5   C4   C3     0.00   0.0  0
 2GJ  CONST_20  O5    C4   C3   C2     0.00   0.0  0
 2GJ  CONST_21  C6    C4   C3   C2   180.00   0.0  0
 2GJ  CONST_22  C4    O5   N1   C2     0.00   0.0  0
 2GJ  CONST_23  C4    C3   C2   N1     0.00   0.0  0
 2GJ  CONST_24  C6    C4   O5   N1   180.00   0.0  0
 2GJ  CONST_27  C14   C13  C6   C4   180.00   0.0  0
 2GJ  CONST_28  C16   C17  C6   C4   180.00   0.0  0
 2GJ  CONST_29  C15   C14  C13  C6     0.00   0.0  0
 2GJ  CONST_30  C15   C16  C17  C6     0.00   0.0  0
 2GJ  CONST_31  C16   C17  C6   C13    0.00   0.0  0
 2GJ  CONST_32  C16   C15  C14  C13    0.00   0.0  0
 2GJ  CONST_33  C17   C6   C13  C14    0.00   0.0  0
 2GJ  CONST_34  C17   C16  C15  C14    0.00   0.0  0
 2GJ  CONST_35  C22   C21  C20  C23  180.00   0.0  0
 2GJ  CONST_36  C18   C19  C20  C23  180.00   0.0  0
 2GJ  CONST_37  C8    C2   C3   C7     0.00   0.0  0
 2GJ  CONST_38  C4    C3   C2   C8   180.00   0.0  0
 2GJ  CONST_39  O5    N1   C2   C8   180.00   0.0  0
 2GJ  CONST_40  O33   C17  C6   C4     0.00   0.0  0
 2GJ  CONST_41  C30   C14  C13  C6   180.00   0.0  0
 2GJ  CONST_42  O33   C17  C6   C13  180.00   0.0  0
 2GJ  CONST_43  O34   C15  C14  C13  180.00   0.0  0
 2GJ  CONST_44  C16   C15  C14  C30  180.00   0.0  0
 2GJ  CONST_45  O33   C17  C16  C15  180.00   0.0  0
 2GJ  CONST_46  C17   C16  C15  O34  180.00   0.0  0
 2GJ  CONST_47  H22   C22  C21  C20  180.00   0.0  0
 2GJ  CONST_48  H18   C18  C19  C20  180.00   0.0  0
 2GJ  CONST_49  H19   C19  C20  C21  180.00   0.0  0
 2GJ  CONST_50  H21   C21  C20  C19  180.00   0.0  0
 2GJ  CONST_51  H13   C13  C6   C4     0.00   0.0  0
 2GJ  CONST_52  H16   C16  C17  C6   180.00   0.0  0
 2GJ  CONST_53  C11   N10  C8   C2   180.00   0.0  0
 2GJ  CONST_54  H10   N10  C8   C2     0.00   0.0  0
 2GJ  CONST_55  C11   N10  C8   O9     0.00   0.0  0
 2GJ  Var_01    C28   C29  N24  C25  -56.11  30.0  1
 2GJ  Var_02    C29   N24  C25  C26   56.30  30.0  1
 2GJ  Var_03    C29   C28  O27  C26  -57.33  30.0  1
 2GJ  Var_04    N24   C25  C26  O27  -57.19  30.0  1
 2GJ  Var_05    N24   C29  C28  O27   56.88  30.0  1
 2GJ  Var_06    C20   C23  N24  C25  168.23  30.0  3
 2GJ  Var_07    C21   C20  C23  N24  -47.78  30.0  2
 2GJ  Var_08    H261  C26  O27  C28  -64.41  30.0  1
 2GJ  Var_09    O9    C8   C2   C3   -24.09  30.0  2
 2GJ  Var_10    C32   C30  C14  C13  -95.80  30.0  2
 2GJ  Var_11    H321  C32  C30  C14   65.12  30.0  3
 2GJ  Var_12    H311  C31  C30  C14  173.72  30.0  3
 2GJ  Var_13    C12   C11  N10  C8    84.83  30.0  3
 2GJ  Var_14    H121  C12  C11  N10  -61.80  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
 2GJ  plan-1  C7   0.020
 2GJ  plan-1  C3   0.020
 2GJ  plan-1  C2   0.020
 2GJ  plan-1  C8   0.020
 2GJ  plan-1  N1   0.020
 2GJ  plan-1  O5   0.020
 2GJ  plan-1  C4   0.020
 2GJ  plan-1  C6   0.020
 2GJ  plan-2  C23  0.020
 2GJ  plan-2  C20  0.020
 2GJ  plan-2  C21  0.020
 2GJ  plan-2  C22  0.020
 2GJ  plan-2  C19  0.020
 2GJ  plan-2  C18  0.020
 2GJ  plan-2  C7   0.020
 2GJ  plan-2  C3   0.020
 2GJ  plan-2  H21  0.020
 2GJ  plan-2  H19  0.020
 2GJ  plan-2  H22  0.020
 2GJ  plan-2  H18  0.020
 2GJ  plan-3  C4   0.020
 2GJ  plan-3  C6   0.020
 2GJ  plan-3  C13  0.020
 2GJ  plan-3  C14  0.020
 2GJ  plan-3  C30  0.020
 2GJ  plan-3  C15  0.020
 2GJ  plan-3  O34  0.020
 2GJ  plan-3  C16  0.020
 2GJ  plan-3  C17  0.020
 2GJ  plan-3  O33  0.020
 2GJ  plan-3  H13  0.020
 2GJ  plan-3  H16  0.020
 2GJ  plan-4  C2   0.020
 2GJ  plan-4  C8   0.020
 2GJ  plan-4  O9   0.020
 2GJ  plan-4  N10  0.020
 2GJ  plan-4  C11  0.020
 2GJ  plan-4  H10  0.020

