# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 23:50:13 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O
#
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
 KRC  KRC  (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide  ligand  65  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KRC
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
 KRC  C1    C  C     0  -0.351  -3.9342  -1.5143   1.0587
 KRC  C2    C  C     0   0.470  -2.9617  -2.4174   0.6252
 KRC  C3    C  C1    0  -0.540  -1.7580  -2.0272  -0.0662
 KRC  C4    C  CR5   0   0.553  -1.6782  -0.7584  -0.4733
 KRC  C5    C  CR5   0  -0.480  -2.8247   0.1838  -0.4233
 KRC  C6    C  C     0   0.510  -3.8093  -0.1310   0.6815
 KRC  O7    O  O     0  -0.461  -0.5703  -0.1441  -0.9104
 KRC  C8    C  CR56  0   0.467  -0.7852   1.2144  -0.8082
 KRC  C9    C  CR56  0  -0.082  -2.0806   1.4863  -0.4088
 KRC  C10   C  CR6   0  -0.315   0.1719   2.1605  -1.0906
 KRC  C11   C  CR6   0   0.398  -0.2484   3.5003  -0.9432
 KRC  C12   C  CR16  0  -0.523  -1.5367   3.8143  -0.5241
 KRC  C13   C  CR6   0   0.350  -2.4734   2.8071  -0.2601
 KRC  O14   O  O     0  -0.465  -4.5319   0.7797   1.0820
 KRC  O15   O  OH1   0  -0.638  -3.6994   3.1567   0.1240
 KRC  O16   O  O2    0  -0.456   0.6886   4.4197  -1.1912
 KRC  C17   C  C     0   0.526   1.5341   1.8033  -1.5887
 KRC  N18   N  NH1   0  -0.614   2.2138   0.9681  -0.7899
 KRC  C19   C  CH3   0  -0.595  -3.6321   0.0495  -1.7497
 KRC  O20   O  O     0  -0.479   1.9719   2.2188  -2.6503
 KRC  C21   C  C     0   0.392  -5.0624  -1.9778   1.9023
 KRC  O22   O  OH1   0  -0.555  -3.0696  -3.6807   0.9646
 KRC  C23   C  CH3   0  -0.764  -5.6141  -1.0553   2.9582
 KRC  O24   O  O     0  -0.405  -5.5318  -3.0902   1.7645
 KRC  C25   C  CH3   0  -0.442   0.3692   5.7911  -1.0347
 KRC  C26   C  CH2   0  -0.386   3.4745   0.3598  -1.1746
 KRC  C27   C  CR6   0  -0.029   3.7373  -0.8543  -0.3218
 KRC  C28   C  CR6   0   0.091   3.2620  -2.0900  -0.7089
 KRC  C29   C  CR16  0  -0.299   3.5333  -3.2221   0.0954
 KRC  C30   C  CR16  0  -0.309   4.2373  -3.1194   1.2586
 KRC  C31   C  CR66  0   0.089   4.7045  -1.8625   1.7023
 KRC  C32   C  CR66  0   0.138   4.4446  -0.7119   0.9102
 KRC  C33   C  CR16  0  -0.308   5.4127  -1.7339   2.9197
 KRC  C34   C  CR16  0  -0.265   5.8430  -0.5113   3.3550
 KRC  C35   C  CR16  0  -0.247   5.5737   0.6371   2.5849
 KRC  C36   C  CR16  0  -0.343   4.8964   0.5406   1.3991
 KRC  C37   C  CH2   0  -0.535   2.4914  -2.3076  -1.9848
 KRC  C38   C  CH3   0  -0.654   3.4071  -2.6498  -3.1591
 KRC  H3    H  H     0   0.304  -0.9268  -2.7180  -0.1362
 KRC  H12   H  HCR6  0   0.294  -1.8422   4.8414  -0.3792
 KRC  HO15  H  HOH1  0   0.481  -4.1677   2.3608   0.4674
 KRC  HN18  H  HNH1  0   0.410   1.8252   0.7223   0.1065
 KRC  H19   H  HCH3  0   0.264  -4.1046  -0.9288  -1.8273
 KRC  H19A  H  HCH3  0   0.265  -4.4045   0.8171  -1.7828
 KRC  H19B  H  HCH3  0   0.266  -2.9716   0.1884  -2.6042
 KRC  HO22  H  HOH1  0   0.501  -2.3103  -4.1950   0.6594
 KRC  H23   H  HCH3  0   0.268  -6.3237  -0.3555   2.5158
 KRC  H23A  H  HCH3  0   0.253  -6.1429  -1.6482   3.7028
 KRC  H23B  H  HCH3  0   0.252  -4.8411  -0.4649   3.4462
 KRC  H25   H  HCH3  0   0.267   1.2679   6.3441  -1.2939
 KRC  H25A  H  HCH3  0   0.236  -0.4394   6.0967  -1.7021
 KRC  H25B  H  HCH3  0   0.236   0.0911   6.0259  -0.0050
 KRC  H26   H  HCH2  0   0.273   3.4270   0.0852  -2.2281
 KRC  H26A  H  HCH2  0   0.265   4.2911   1.0796  -1.0947
 KRC  H29   H  HCR6  0   0.251   3.1674  -4.1895  -0.2284
 KRC  H30   H  HCR6  0   0.254   4.4352  -3.9992   1.8592
 KRC  H33   H  HCR6  0   0.255   5.6050  -2.6246   3.5060
 KRC  H34   H  HCR6  0   0.258   6.3840  -0.4206   4.2878
 KRC  H35   H  HCR6  0   0.260   5.9021   1.6066   2.9361
 KRC  H36   H  HCR6  0   0.253   4.7025   1.4467   0.8413
 KRC  H37   H  HCH2  0   0.249   1.7861  -3.1280  -1.8321
 KRC  H37A  H  HCH2  0   0.249   1.8824  -1.4368  -2.2287
 KRC  H38   H  HCH3  0   0.235   2.8286  -2.8033  -4.0703
 KRC  H38A  H  HCH3  0   0.227   4.1248  -1.8505  -3.3493
 KRC  H38B  H  HCH3  0   0.230   3.9730  -3.5611  -2.9629

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
 KRC  C1   C2    double    1.396  0.020  1.396
 KRC  C1   C6    single    1.439  0.020  1.439
 KRC  C1   C21   single    1.483  0.020  1.483
 KRC  C2   C3    single    1.442  0.020  1.442
 KRC  C2   O22   single    1.312  0.020  1.312
 KRC  C3   C4    double    1.335  0.020  1.335
 KRC  C4   C5    single    1.485  0.020  1.485
 KRC  C4   O7    single    1.340  0.020  1.340
 KRC  C5   C6    single    1.513  0.020  1.513
 KRC  C5   C9    single    1.500  0.020  1.500
 KRC  C5   C19   single    1.559  0.020  1.559
 KRC  C6   O14   double    1.230  0.020  1.230
 KRC  O7   C8    single    1.379  0.020  1.379
 KRC  C8   C9    aromatic  1.383  0.020  1.383
 KRC  C8   C10   aromatic  1.375  0.020  1.375
 KRC  C9   C13   aromatic  1.386  0.020  1.386
 KRC  C10  C11   aromatic  1.412  0.020  1.412
 KRC  C10  C17   single    1.494  0.020  1.494
 KRC  C11  C12   aromatic  1.391  0.020  1.391
 KRC  C11  O16   single    1.336  0.020  1.336
 KRC  C12  C13   aromatic  1.401  0.020  1.401
 KRC  C13  O15   single    1.331  0.020  1.331
 KRC  O16  C25   single    1.417  0.020  1.417
 KRC  C17  N18   single    1.341  0.020  1.341
 KRC  C17  O20   double    1.221  0.020  1.221
 KRC  N18  C26   single    1.452  0.020  1.452
 KRC  C21  C23   single    1.507  0.020  1.507
 KRC  C21  O24   double    1.215  0.020  1.215
 KRC  C26  C27   single    1.507  0.020  1.507
 KRC  C27  C28   aromatic  1.379  0.020  1.379
 KRC  C27  C32   aromatic  1.428  0.020  1.428
 KRC  C28  C29   aromatic  1.415  0.020  1.415
 KRC  C28  C37   single    1.506  0.020  1.506
 KRC  C29  C30   aromatic  1.364  0.020  1.364
 KRC  C30  C31   aromatic  1.412  0.020  1.412
 KRC  C31  C32   aromatic  1.421  0.020  1.421
 KRC  C31  C33   aromatic  1.414  0.020  1.414
 KRC  C32  C36   aromatic  1.418  0.020  1.418
 KRC  C33  C34   aromatic  1.367  0.020  1.367
 KRC  C34  C35   aromatic  1.409  0.020  1.409
 KRC  C35  C36   aromatic  1.369  0.020  1.369
 KRC  C37  C38   single    1.528  0.020  1.528
 KRC  C3   H3    single    0.930  0.020  1.080
 KRC  C12  H12   single    0.930  0.020  1.080
 KRC  O15  HO15  single    0.850  0.020  0.980
 KRC  N18  HN18  single    0.860  0.020  1.020
 KRC  C19  H19   single    0.970  0.020  1.090
 KRC  C19  H19A  single    0.970  0.020  1.090
 KRC  C19  H19B  single    0.970  0.020  1.090
 KRC  O22  HO22  single    0.850  0.020  0.980
 KRC  C23  H23   single    0.970  0.020  1.090
 KRC  C23  H23A  single    0.970  0.020  1.090
 KRC  C23  H23B  single    0.970  0.020  1.090
 KRC  C25  H25   single    0.970  0.020  1.090
 KRC  C25  H25A  single    0.970  0.020  1.090
 KRC  C25  H25B  single    0.970  0.020  1.090
 KRC  C26  H26   single    0.970  0.020  1.090
 KRC  C26  H26A  single    0.970  0.020  1.090
 KRC  C29  H29   single    0.930  0.020  1.080
 KRC  C30  H30   single    0.930  0.020  1.080
 KRC  C33  H33   single    0.930  0.020  1.080
 KRC  C34  H34   single    0.930  0.020  1.080
 KRC  C35  H35   single    0.930  0.020  1.080
 KRC  C36  H36   single    0.930  0.020  1.080
 KRC  C37  H37   single    0.970  0.020  1.090
 KRC  C37  H37A  single    0.970  0.020  1.090
 KRC  C38  H38   single    0.970  0.020  1.090
 KRC  C38  H38A  single    0.970  0.020  1.090
 KRC  C38  H38B  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
 KRC  C21   C1   C6    121.03  3.000
 KRC  C21   C1   C2    120.29  3.000
 KRC  C6    C1   C2    118.68  3.000
 KRC  O22   C2   C3    116.94  3.000
 KRC  O22   C2   C1    119.02  3.000
 KRC  C3    C2   C1    123.73  3.000
 KRC  H3    C3   C4    122.73  3.000
 KRC  H3    C3   C2    119.93  3.000
 KRC  C4    C3   C2    116.96  3.000
 KRC  O7    C4   C5    111.00  3.000
 KRC  O7    C4   C3    125.78  3.000
 KRC  C5    C4   C3    123.14  3.000
 KRC  C19   C5   C9    109.88  3.000
 KRC  C19   C5   C6    105.45  3.000
 KRC  C9    C5   C6    119.76  3.000
 KRC  C19   C5   C4    108.46  3.000
 KRC  C9    C5   C4     99.69  3.000
 KRC  C6    C5   C4    113.27  3.000
 KRC  O14   C6   C5    117.79  3.000
 KRC  O14   C6   C1    125.13  3.000
 KRC  C5    C6   C1    116.60  3.000
 KRC  C8    O7   C4    107.37  3.000
 KRC  C10   C8   C9    125.18  3.000
 KRC  C10   C8   O7    123.64  3.000
 KRC  C9    C8   O7    111.17  3.000
 KRC  C13   C9   C8    118.95  3.000
 KRC  C13   C9   C5    133.46  3.000
 KRC  C8    C9   C5    106.93  3.000
 KRC  C17   C10  C11   122.22  3.000
 KRC  C17   C10  C8    122.59  3.000
 KRC  C11   C10  C8    115.10  3.000
 KRC  O16   C11  C12   123.39  3.000
 KRC  O16   C11  C10   115.15  3.000
 KRC  C12   C11  C10   121.43  3.000
 KRC  H12   C12  C13   117.96  3.000
 KRC  H12   C12  C11   121.10  3.000
 KRC  C13   C12  C11   120.93  3.000
 KRC  O15   C13  C12   118.77  3.000
 KRC  O15   C13  C9    122.83  3.000
 KRC  C12   C13  C9    118.39  3.000
 KRC  HO15  O15  C13   109.03  3.000
 KRC  C25   O16  C11   119.18  3.000
 KRC  O20   C17  N18   123.24  3.000
 KRC  O20   C17  C10   122.37  3.000
 KRC  N18   C17  C10   114.37  3.000
 KRC  HN18  N18  C26   117.94  3.000
 KRC  HN18  N18  C17   119.11  3.000
 KRC  C26   N18  C17   122.91  3.000
 KRC  H19B  C19  H19A  108.44  3.000
 KRC  H19B  C19  H19   108.77  3.000
 KRC  H19A  C19  H19   108.85  3.000
 KRC  H19B  C19  C5    110.04  3.000
 KRC  H19A  C19  C5    109.42  3.000
 KRC  H19   C19  C5    111.27  3.000
 KRC  O24   C21  C23   119.90  3.000
 KRC  O24   C21  C1    121.02  3.000
 KRC  C23   C21  C1    119.07  3.000
 KRC  HO22  O22  C2    111.47  3.000
 KRC  H23B  C23  H23A  109.50  3.000
 KRC  H23B  C23  H23   107.22  3.000
 KRC  H23A  C23  H23   108.11  3.000
 KRC  H23B  C23  C21   112.73  3.000
 KRC  H23A  C23  C21   108.88  3.000
 KRC  H23   C23  C21   110.30  3.000
 KRC  H25B  C25  H25A  109.12  3.000
 KRC  H25B  C25  H25   109.03  3.000
 KRC  H25A  C25  H25   108.92  3.000
 KRC  H25B  C25  O16   111.69  3.000
 KRC  H25A  C25  O16   111.73  3.000
 KRC  H25   C25  O16   106.25  3.000
 KRC  H26A  C26  H26   105.64  3.000
 KRC  H26A  C26  C27   111.06  3.000
 KRC  H26   C26  C27   110.59  3.000
 KRC  H26A  C26  N18   110.73  3.000
 KRC  H26   C26  N18   108.90  3.000
 KRC  C27   C26  N18   109.83  3.000
 KRC  C32   C27  C28   120.14  3.000
 KRC  C32   C27  C26   119.63  3.000
 KRC  C28   C27  C26   120.19  3.000
 KRC  C37   C28  C29   117.64  3.000
 KRC  C37   C28  C27   122.91  3.000
 KRC  C29   C28  C27   119.42  3.000
 KRC  H29   C29  C30   119.76  3.000
 KRC  H29   C29  C28   118.66  3.000
 KRC  C30   C29  C28   121.57  3.000
 KRC  H30   C30  C31   119.21  3.000
 KRC  H30   C30  C29   120.40  3.000
 KRC  C31   C30  C29   120.39  3.000
 KRC  C33   C31  C32   119.85  3.000
 KRC  C33   C31  C30   121.13  3.000
 KRC  C32   C31  C30   119.01  3.000
 KRC  C36   C32  C31   117.69  3.000
 KRC  C36   C32  C27   122.91  3.000
 KRC  C31   C32  C27   119.40  3.000
 KRC  H33   C33  C34   120.46  3.000
 KRC  H33   C33  C31   118.67  3.000
 KRC  C34   C33  C31   120.87  3.000
 KRC  H34   C34  C35   119.90  3.000
 KRC  H34   C34  C33   120.45  3.000
 KRC  C35   C34  C33   119.65  3.000
 KRC  H35   C35  C36   119.63  3.000
 KRC  H35   C35  C34   119.66  3.000
 KRC  C36   C35  C34   120.71  3.000
 KRC  H36   C36  C35   118.45  3.000
 KRC  H36   C36  C32   120.32  3.000
 KRC  C35   C36  C32   121.22  3.000
 KRC  H37A  C37  H37   105.69  3.000
 KRC  H37A  C37  C38   109.98  3.000
 KRC  H37   C37  C38   109.03  3.000
 KRC  H37A  C37  C28   111.09  3.000
 KRC  H37   C37  C28   108.69  3.000
 KRC  C38   C37  C28   112.13  3.000
 KRC  H38B  C38  H38A  107.59  3.000
 KRC  H38B  C38  H38   107.95  3.000
 KRC  H38A  C38  H38   107.85  3.000
 KRC  H38B  C38  C37   111.09  3.000
 KRC  H38A  C38  C37   111.35  3.000
 KRC  H38   C38  C37   110.85  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
 KRC  CONST_01  C12   C13  C9   C8      0.00   0.0  0
 KRC  CONST_02  C12   C11  C10  C8      0.00   0.0  0
 KRC  CONST_03  C11   C10  C8   C9      0.00   0.0  0
 KRC  CONST_04  C11   C12  C13  C9      0.00   0.0  0
 KRC  CONST_05  C13   C9   C8   C10     0.00   0.0  0
 KRC  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 KRC  CONST_07  C30   C29  C28  C27     0.00   0.0  0
 KRC  CONST_08  C30   C31  C32  C27     0.00   0.0  0
 KRC  CONST_09  C33   C31  C32  C27   180.00   0.0  0
 KRC  CONST_10  C35   C36  C32  C27   180.00   0.0  0
 KRC  CONST_11  C31   C32  C27  C28     0.00   0.0  0
 KRC  CONST_12  C36   C32  C27  C28   180.00   0.0  0
 KRC  CONST_13  C31   C30  C29  C28     0.00   0.0  0
 KRC  CONST_14  C32   C27  C28  C29     0.00   0.0  0
 KRC  CONST_15  C32   C31  C30  C29     0.00   0.0  0
 KRC  CONST_16  C33   C31  C30  C29   180.00   0.0  0
 KRC  CONST_17  C36   C32  C31  C30   180.00   0.0  0
 KRC  CONST_18  C34   C33  C31  C30   180.00   0.0  0
 KRC  CONST_19  C35   C36  C32  C31     0.00   0.0  0
 KRC  CONST_20  C35   C34  C33  C31     0.00   0.0  0
 KRC  CONST_21  C34   C33  C31  C32     0.00   0.0  0
 KRC  CONST_22  C34   C35  C36  C32     0.00   0.0  0
 KRC  CONST_23  C36   C32  C31  C33     0.00   0.0  0
 KRC  CONST_24  C36   C35  C34  C33     0.00   0.0  0
 KRC  CONST_25  O15   C13  C9   C5      0.00   0.0  0
 KRC  CONST_26  C17   C10  C8   O7      0.00   0.0  0
 KRC  CONST_27  O15   C13  C9   C8    180.00   0.0  0
 KRC  CONST_28  O16   C11  C10  C8    180.00   0.0  0
 KRC  CONST_29  C17   C10  C8   C9    180.00   0.0  0
 KRC  CONST_30  O15   C13  C12  C11   180.00   0.0  0
 KRC  CONST_31  C17   C10  C11  C12   180.00   0.0  0
 KRC  CONST_32  O16   C11  C12  C13   180.00   0.0  0
 KRC  CONST_33  C29   C28  C27  C26   180.00   0.0  0
 KRC  CONST_34  C31   C32  C27  C26   180.00   0.0  0
 KRC  CONST_35  C36   C32  C27  C26     0.00   0.0  0
 KRC  CONST_36  C37   C28  C29  C30   180.00   0.0  0
 KRC  CONST_37  C37   C28  C27  C32   180.00   0.0  0
 KRC  CONST_38  H12   C12  C13  C9    180.00   0.0  0
 KRC  CONST_39  H29   C29  C28  C27   180.00   0.0  0
 KRC  CONST_40  H36   C36  C32  C27     0.00   0.0  0
 KRC  CONST_41  H30   C30  C29  C28   180.00   0.0  0
 KRC  CONST_42  H33   C33  C31  C30     0.00   0.0  0
 KRC  CONST_43  H34   C34  C33  C31   180.00   0.0  0
 KRC  CONST_44  H35   C35  C36  C32   180.00   0.0  0
 KRC  CONST_45  C26   N18  C17  C10   180.00   0.0  0
 KRC  CONST_46  HN18  N18  C17  C10     0.00   0.0  0
 KRC  CONST_47  C26   N18  C17  O20     0.00   0.0  0
 KRC  Var_01    C4    C3   C2   C1     -9.90  30.0  1
 KRC  Var_02    C5    C6   C1   C2     14.25  30.0  1
 KRC  Var_03    C5    C4   C3   C2     -9.15  30.0  1
 KRC  Var_04    C6    C1   C2   C3      6.67  30.0  1
 KRC  Var_05    C9    C8   O7   C4     -5.09  30.0  1
 KRC  Var_06    C23   C21  C1   C2    145.71  30.0  2
 KRC  Var_07    N18   C17  C10  C8    -56.79  30.0  2
 KRC  Var_08    C28   C27  C26  N18    88.59  30.0  2
 KRC  Var_09    C38   C37  C28  C27    90.38  30.0  2
 KRC  Var_10    C27   C26  N18  C17  -160.25  30.0  3
 KRC  Var_11    H23   C23  C21  C1     82.65  30.0  3
 KRC  Var_12    H25   C25  O16  C11  -179.61  30.0  3
 KRC  Var_13    H38   C38  C37  C28   179.97  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
 KRC  chir_01  C5  C6  C9  C4  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
 KRC  plan-1  C26   0.020
 KRC  plan-1  C27   0.020
 KRC  plan-1  C28   0.020
 KRC  plan-1  C29   0.020
 KRC  plan-1  C30   0.020
 KRC  plan-1  C31   0.020
 KRC  plan-1  C32   0.020
 KRC  plan-1  C33   0.020
 KRC  plan-1  C34   0.020
 KRC  plan-1  C35   0.020
 KRC  plan-1  C36   0.020
 KRC  plan-1  C37   0.020
 KRC  plan-1  H29   0.020
 KRC  plan-1  H30   0.020
 KRC  plan-1  H33   0.020
 KRC  plan-1  H34   0.020
 KRC  plan-1  H35   0.020
 KRC  plan-1  H36   0.020
 KRC  plan-2  C5    0.020
 KRC  plan-2  O7    0.020
 KRC  plan-2  C8    0.020
 KRC  plan-2  C9    0.020
 KRC  plan-2  C10   0.020
 KRC  plan-2  C11   0.020
 KRC  plan-2  C12   0.020
 KRC  plan-2  C13   0.020
 KRC  plan-2  O15   0.020
 KRC  plan-2  O16   0.020
 KRC  plan-2  C17   0.020
 KRC  plan-2  H12   0.020
 KRC  plan-3  C10   0.020
 KRC  plan-3  C17   0.020
 KRC  plan-3  N18   0.020
 KRC  plan-3  O20   0.020
 KRC  plan-3  C26   0.020
 KRC  plan-3  HN18  0.020
 KRC  plan-4  C1    0.020
 KRC  plan-4  C5    0.020
 KRC  plan-4  C6    0.020
 KRC  plan-4  O14   0.020
 KRC  plan-5  C1    0.020
 KRC  plan-5  C21   0.020
 KRC  plan-5  C23   0.020
 KRC  plan-5  O24   0.020

