# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 14:40:41 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-(3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-hydroxyethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1
#
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
 599  599  1-(3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-hydroxyethanone  ligand  68  38  .  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_599
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
 599  C1    C   CH2   0  -0.303  -5.3138   5.3301  -0.3787
 599  N2    N   NT    0  -0.426  -4.7687   4.0863   0.1372
 599  C3    C   CH2   0  -0.311  -3.9200   4.3649   1.2830
 599  C4    C   CH2   0  -0.185  -4.6947   5.1365   2.3345
 599  O5    O   O2    0  -0.485  -5.2258   6.3372   1.8203
 599  C6    C   CH2   0  -0.190  -6.0572   6.0763   0.7116
 599  C13   C   CH2   0  -0.257  -4.0820   3.3565  -0.9109
 599  C14   C   CH2   0  -0.467  -3.6507   1.9567  -0.4962
 599  C15   C   CH2   0  -0.294  -3.0696   1.2038  -1.6864
 599  N16   N   NR5   0  -0.348  -2.5150  -0.0764  -1.3039
 599  N21   N   N     0  -0.314  -1.3063  -0.1313  -0.7628
 599  C22   C   CR5   0   0.263  -1.1027  -1.3994  -0.4314
 599  C23   C   CR5   0  -0.235  -2.2364  -2.1761  -0.7590
 599  C24   C   CR5   0   0.440  -3.1150  -1.2819  -1.3248
 599  C30   C   CH2   0  -0.505  -4.4331  -1.6405  -1.9096
 599  C31   C   CH2   0  -0.351  -4.3853  -3.1410  -2.1929
 599  N32   N   NT    0  -0.472  -3.9308  -3.8694  -1.0209
 599  C33   C   CH2   0  -0.353  -2.5454  -3.6359  -0.6412
 599  C39   C   CR6   0   0.091   0.1842  -1.7972   0.1458
 599  C41   C   CR16  0  -0.346   0.3428  -2.9923   0.8479
 599  C42   C   CR16  0  -0.180   1.5679  -3.3490   1.3889
 599  C43   C   CR6   0  -0.137   2.6579  -2.5132   1.2354
 599  C44   C   CR6   0   0.005   2.5362  -1.3055   0.5381
 599  C45   C   CR16  0  -0.377   1.2936  -0.9671   0.0029
 599  C52   C   CSP   0   0.186   3.6470  -0.4398   0.3657
 599  C53   C   CSP   0   0.139   4.5910   0.2965   0.2152
 599  C54   C   CR6   0  -0.110   5.7141   1.1509   0.0515
 599  C58   C   CR16  0  -0.298   5.6255   2.3031  -0.7349
 599  C59   C   CR16  0  -0.202   6.7222   3.1324  -0.8924
 599  C60   C   CR6   0  -0.044   7.9142   2.8079  -0.2610
 599  C61   C   CR16  0  -0.201   8.0262   1.6695   0.5243
 599  C62   C   CR16  0  -0.300   6.9263   0.8444   0.6773
 599  C69   C   C     0   0.523  -4.7290  -4.6285  -0.2368
 599  C70   C   CH2   0  -0.280  -6.1809  -4.7675  -0.6735
 599  O71   O   OH1   0  -0.657  -6.8436  -5.5509   0.2739
 599  O77   O   O     0  -0.490  -4.3271  -5.1918   0.7673
 599  CL81  CL  CL    0  -0.111   4.1813  -2.9653   1.9059
 599  CL83  CL  CL    0  -0.116   9.2871   3.8418  -0.4564
 599  H1    H   HCH2  0   0.196  -4.5241   5.9791  -0.7961
 599  H1A   H   HCH2  0   0.241  -6.0100   5.1105  -1.1923
 599  H3    H   HCH2  0   0.244  -3.5788   3.4321   1.7356
 599  H3A   H   HCH2  0   0.196  -3.0181   4.9315   0.9917
 599  H4    H   HCH2  0   0.200  -5.4997   4.5000   2.7288
 599  H4A   H   HCH2  0   0.236  -4.0375   5.3979   3.1654
 599  H6    H   HCH2  0   0.236  -6.4108   7.0367   0.3334
 599  H6A   H   HCH2  0   0.200  -6.9348   5.4904   1.0196
 599  H13   H   HCH2  0   0.235  -4.7690   3.2781  -1.7590
 599  H13A  H   HCH2  0   0.194  -3.2004   3.9120  -1.2763
 599  H14   H   HCH2  0   0.245  -2.8906   1.9992   0.2866
 599  H14A  H   HCH2  0   0.238  -4.5076   1.4119  -0.0912
 599  H15   H   HCH2  0   0.263  -3.8326   1.0308  -2.4459
 599  H15A  H   HCH2  0   0.268  -2.2708   1.7798  -2.1546
 599  H30   H   HCH2  0   0.269  -5.2513  -1.4110  -1.2211
 599  H30A  H   HCH2  0   0.273  -4.6295  -1.0981  -2.8367
 599  H31   H   HCH2  0   0.284  -5.3534  -3.5001  -2.5277
 599  H31A  H   HCH2  0   0.274  -3.6841  -3.3332  -3.0086
 599  H33   H   HCH2  0   0.263  -1.8781  -4.2299  -1.2765
 599  H33A  H   HCH2  0   0.273  -2.4141  -3.9929   0.3781
 599  H41   H   HCR6  0   0.263  -0.4915  -3.6609   1.0027
 599  H42   H   HCR6  0   0.288   1.6664  -4.2778   1.9337
 599  H45   H   HCR6  0   0.265   1.2044  -0.0364  -0.5410
 599  H58   H   HCR6  0   0.274   4.6941   2.5504  -1.2261
 599  H59   H   HCR6  0   0.288   6.6471   4.0220  -1.5027
 599  H61   H   HCR6  0   0.288   8.9597   1.4263   1.0130
 599  H62   H   HCR6  0   0.271   7.0071  -0.0451   1.2876
 599  H70   H   HCH2  0   0.234  -6.6271  -3.7680  -0.7673
 599  H70A  H   HCH2  0   0.240  -6.2095  -5.2197  -1.6744
 599  HO71  H   HOH1  0   0.460  -7.7572  -5.6375  -0.0135

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
 599  C6    C1    single    1.516  0.020  1.516
 599  C1    N2    single    1.453  0.020  1.453
 599  C1    H1    single    0.970  0.020  1.090
 599  C1    H1A   single    0.970  0.020  1.090
 599  N2    C13   single    1.450  0.020  1.450
 599  N2    C3    single    1.453  0.020  1.453
 599  C4    C3    single    1.517  0.020  1.517
 599  C3    H3    single    0.970  0.020  1.090
 599  C3    H3A   single    0.970  0.020  1.090
 599  O5    C4    single    1.410  0.020  1.410
 599  C4    H4    single    0.970  0.020  1.090
 599  C4    H4A   single    0.970  0.020  1.090
 599  C6    O5    single    1.410  0.020  1.410
 599  C6    H6    single    0.970  0.020  1.090
 599  C6    H6A   single    0.970  0.020  1.090
 599  C13   C14   single    1.522  0.020  1.522
 599  C13   H13   single    0.970  0.020  1.090
 599  C13   H13A  single    0.970  0.020  1.090
 599  C14   C15   single    1.524  0.020  1.524
 599  C14   H14   single    0.970  0.020  1.090
 599  C14   H14A  single    0.970  0.020  1.090
 599  N16   C15   single    1.447  0.020  1.447
 599  C15   H15   single    0.970  0.020  1.090
 599  C15   H15A  single    0.970  0.020  1.090
 599  N21   N16   aromatic  1.325  0.020  1.325
 599  N16   C24   aromatic  1.347  0.020  1.347
 599  C22   N21   aromatic  1.326  0.020  1.326
 599  C39   C22   single    1.465  0.020  1.465
 599  C22   C23   aromatic  1.413  0.020  1.413
 599  C23   C33   single    1.497  0.020  1.497
 599  C23   C24   aromatic  1.375  0.020  1.375
 599  C24   C30   single    1.486  0.020  1.486
 599  C30   C31   single    1.528  0.020  1.528
 599  C30   H30   single    0.970  0.020  1.090
 599  C30   H30A  single    0.970  0.020  1.090
 599  N32   C31   single    1.453  0.020  1.453
 599  C31   H31   single    0.970  0.020  1.090
 599  C31   H31A  single    0.970  0.020  1.090
 599  C33   N32   single    1.455  0.020  1.455
 599  N32   C69   single    1.352  0.020  1.352
 599  C33   H33   single    0.970  0.020  1.090
 599  C33   H33A  single    0.970  0.020  1.090
 599  C45   C39   aromatic  1.393  0.020  1.393
 599  C41   C39   aromatic  1.395  0.020  1.395
 599  C42   C41   aromatic  1.386  0.020  1.386
 599  C41   H41   single    0.930  0.020  1.080
 599  C43   C42   aromatic  1.382  0.020  1.382
 599  C42   H42   single    0.930  0.020  1.080
 599  CL81  C43   single    1.725  0.020  1.725
 599  C44   C43   aromatic  1.400  0.020  1.400
 599  C52   C44   single    1.419  0.020  1.419
 599  C44   C45   aromatic  1.395  0.020  1.395
 599  C45   H45   single    0.930  0.020  1.080
 599  C53   C52   triple    1.207  0.020  1.207
 599  C54   C53   single    1.421  0.020  1.421
 599  C62   C54   aromatic  1.398  0.020  1.398
 599  C58   C54   aromatic  1.398  0.020  1.398
 599  C59   C58   aromatic  1.384  0.020  1.384
 599  C58   H58   single    0.930  0.020  1.080
 599  C60   C59   aromatic  1.387  0.020  1.387
 599  C59   H59   single    0.930  0.020  1.080
 599  CL83  C60   single    1.730  0.020  1.730
 599  C60   C61   aromatic  1.387  0.020  1.387
 599  C61   C62   aromatic  1.384  0.020  1.384
 599  C61   H61   single    0.930  0.020  1.080
 599  C62   H62   single    0.930  0.020  1.080
 599  O77   C69   double    1.220  0.020  1.220
 599  C69   C70   single    1.522  0.020  1.522
 599  C70   O71   single    1.397  0.020  1.397
 599  C70   H70   single    0.970  0.020  1.090
 599  C70   H70A  single    0.970  0.020  1.090
 599  O71   HO71  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
 599  H1A   C1   H1   106.99  3.000
 599  H1A   C1   C6   108.78  3.000
 599  H1    C1   C6   109.47  3.000
 599  H1A   C1   N2   109.35  3.000
 599  H1    C1   N2   111.67  3.000
 599  C6    C1   N2   110.49  3.000
 599  C13   N2   C3   112.95  3.000
 599  C3    N2   C1   109.58  3.000
 599  C13   N2   C1   110.61  3.000
 599  H3A   C3   H3   107.01  3.000
 599  H3A   C3   C4   109.81  3.000
 599  H3    C3   C4   107.88  3.000
 599  H3A   C3   N2   111.56  3.000
 599  H3    C3   N2   110.23  3.000
 599  C4    C3   N2   110.24  3.000
 599  H4A   C4   H4   107.86  3.000
 599  H4A   C4   O5   107.49  3.000
 599  H4    C4   O5   110.36  3.000
 599  H4A   C4   C3   110.00  3.000
 599  H4    C4   C3   109.15  3.000
 599  O5    C4   C3   111.88  3.000
 599  C6    O5   C4   110.56  3.000
 599  H6A   C6   H6   107.90  3.000
 599  H6A   C6   O5   110.43  3.000
 599  H6    C6   O5   107.51  3.000
 599  H6A   C6   C1   109.31  3.000
 599  H6    C6   C1   110.06  3.000
 599  O5    C6   C1   111.56  3.000
 599  H13A  C13  H13  106.31  3.000
 599  H13A  C13  C14  109.06  3.000
 599  H13   C13  C14  108.85  3.000
 599  H13A  C13  N2   111.35  3.000
 599  H13   C13  N2   107.39  3.000
 599  C14   C13  N2   113.58  3.000
 599  H14A  C14  H14  107.42  3.000
 599  H14A  C14  C15  110.01  3.000
 599  H14   C14  C15  108.29  3.000
 599  H14A  C14  C13  109.70  3.000
 599  H14   C14  C13  110.90  3.000
 599  C15   C14  C13  110.47  3.000
 599  H15A  C15  H15  107.30  3.000
 599  H15A  C15  N16  107.47  3.000
 599  H15   C15  N16  108.18  3.000
 599  H15A  C15  C14  110.72  3.000
 599  H15   C15  C14  110.83  3.000
 599  N16   C15  C14  112.15  3.000
 599  C24   N16  N21  112.06  3.000
 599  C24   N16  C15  128.12  3.000
 599  N21   N16  C15  119.62  3.000
 599  C22   N21  N16  106.35  3.000
 599  C39   C22  C23  130.30  3.000
 599  C23   C22  N21  110.16  3.000
 599  C39   C22  N21  119.52  3.000
 599  C33   C23  C24  122.32  3.000
 599  C24   C23  C22  104.51  3.000
 599  C33   C23  C22  133.13  3.000
 599  C30   C24  C23  124.86  3.000
 599  C30   C24  N16  128.12  3.000
 599  C23   C24  N16  106.92  3.000
 599  H30A  C30  H30  107.20  3.000
 599  H30A  C30  C31  109.63  3.000
 599  H30   C30  C31  110.26  3.000
 599  H30A  C30  C24  111.95  3.000
 599  H30   C30  C24  111.43  3.000
 599  C31   C30  C24  106.40  3.000
 599  H31A  C31  H31  106.50  3.000
 599  H31A  C31  N32  108.26  3.000
 599  H31   C31  N32  111.22  3.000
 599  H31A  C31  C30  109.34  3.000
 599  H31   C31  C30  110.74  3.000
 599  N32   C31  C30  110.65  3.000
 599  C69   N32  C33  120.05  3.000
 599  C69   N32  C31  124.37  3.000
 599  C33   N32  C31  115.33  3.000
 599  H33A  C33  H33  106.96  3.000
 599  H33A  C33  N32  107.86  3.000
 599  H33   C33  N32  109.95  3.000
 599  H33A  C33  C23  111.65  3.000
 599  H33   C33  C23  110.93  3.000
 599  N32   C33  C23  109.42  3.000
 599  C45   C39  C41  118.14  3.000
 599  C41   C39  C22  122.05  3.000
 599  C45   C39  C22  119.81  3.000
 599  H41   C41  C42  117.87  3.000
 599  H41   C41  C39  120.96  3.000
 599  C42   C41  C39  121.16  3.000
 599  H42   C42  C43  120.24  3.000
 599  H42   C42  C41  119.89  3.000
 599  C43   C42  C41  119.88  3.000
 599  CL81  C43  C44  119.77  3.000
 599  C44   C43  C42  120.57  3.000
 599  CL81  C43  C42  119.66  3.000
 599  C52   C44  C45  120.19  3.000
 599  C45   C44  C43  118.55  3.000
 599  C52   C44  C43  121.26  3.000
 599  H45   C45  C44  118.37  3.000
 599  H45   C45  C39  119.91  3.000
 599  C44   C45  C39  121.71  3.000
 599  C53   C52  C44  180.00  3.000
 599  C54   C53  C52  180.00  3.000
 599  C62   C54  C58  119.17  3.000
 599  C58   C54  C53  120.70  3.000
 599  C62   C54  C53  120.13  3.000
 599  H58   C58  C59  119.58  3.000
 599  H58   C58  C54  119.90  3.000
 599  C59   C58  C54  120.52  3.000
 599  H59   C59  C60  120.59  3.000
 599  H59   C59  C58  120.15  3.000
 599  C60   C59  C58  119.26  3.000
 599  CL83  C60  C61  119.36  3.000
 599  C61   C60  C59  121.26  3.000
 599  CL83  C60  C59  119.38  3.000
 599  H61   C61  C62  120.14  3.000
 599  H61   C61  C60  120.66  3.000
 599  C62   C61  C60  119.19  3.000
 599  H62   C62  C61  119.57  3.000
 599  H62   C62  C54  119.83  3.000
 599  C61   C62  C54  120.60  3.000
 599  O77   C69  C70  120.55  3.000
 599  C70   C69  N32  116.61  3.000
 599  O77   C69  N32  122.83  3.000
 599  H70A  C70  H70  106.63  3.000
 599  H70A  C70  O71  112.01  3.000
 599  H70   C70  O71  112.06  3.000
 599  H70A  C70  C69  108.88  3.000
 599  H70   C70  C69  109.20  3.000
 599  O71   C70  C69  108.01  3.000
 599  HO71  O71  C70  107.37  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
 599  CONST_01  C39   C22  N21  N16   180.00   0.0  0
 599  CONST_02  C23   C22  N21  N16     0.00   0.0  0
 599  CONST_03  C22   C23  C24  N16     0.00   0.0  0
 599  CONST_04  C23   C24  N16  N21     0.00   0.0  0
 599  CONST_07  C24   C23  C22  N21     0.00   0.0  0
 599  CONST_08  C24   N16  N21  C22     0.00   0.0  0
 599  CONST_09  C44   C45  C39  C22   180.00   0.0  0
 599  CONST_10  C42   C41  C39  C22   180.00   0.0  0
 599  CONST_13  C39   C22  C23  C24   180.00   0.0  0
 599  CONST_14  C43   C44  C45  C39     0.00   0.0  0
 599  CONST_15  C43   C42  C41  C39     0.00   0.0  0
 599  CONST_16  C44   C45  C39  C41     0.00   0.0  0
 599  CONST_17  C44   C43  C42  C41     0.00   0.0  0
 599  CONST_18  C45   C39  C41  C42     0.00   0.0  0
 599  CONST_19  C45   C44  C43  C42     0.00   0.0  0
 599  CONST_20  C60   C61  C62  C54     0.00   0.0  0
 599  CONST_21  C60   C59  C58  C54     0.00   0.0  0
 599  CONST_22  C61   C62  C54  C58     0.00   0.0  0
 599  CONST_23  C61   C60  C59  C58     0.00   0.0  0
 599  CONST_24  C62   C54  C58  C59     0.00   0.0  0
 599  CONST_25  C62   C61  C60  C59     0.00   0.0  0
 599  CONST_26  C39   C22  C23  C33     0.00   0.0  0
 599  CONST_27  C22   N21  N16  C15   180.00   0.0  0
 599  CONST_28  C23   C24  N16  C15   180.00   0.0  0
 599  CONST_29  C30   C24  N16  C15     0.00   0.0  0
 599  CONST_30  C52   C44  C45  C39   180.00   0.0  0
 599  CONST_31  CL81  C43  C42  C41   180.00   0.0  0
 599  CONST_32  C52   C44  C43  C42   180.00   0.0  0
 599  CONST_33  CL81  C43  C44  C45   180.00   0.0  0
 599  CONST_34  C61   C62  C54  C53   180.00   0.0  0
 599  CONST_35  C59   C58  C54  C53   180.00   0.0  0
 599  CONST_36  CL83  C60  C59  C58   180.00   0.0  0
 599  CONST_37  CL83  C60  C61  C62   180.00   0.0  0
 599  CONST_38  H45   C45  C39  C22     0.00   0.0  0
 599  CONST_39  H41   C41  C39  C22     0.00   0.0  0
 599  CONST_40  H42   C42  C41  C39   180.00   0.0  0
 599  CONST_41  H61   C61  C62  C54   180.00   0.0  0
 599  CONST_42  H59   C59  C58  C54   180.00   0.0  0
 599  CONST_43  H62   C62  C54  C58   180.00   0.0  0
 599  CONST_44  H58   C58  C59  C60   180.00   0.0  0
 599  CONST_45  O77   C69  N32  C31   180.00   0.0  0
 599  CONST_46  C70   C69  N32  C31     0.00   0.0  0
 599  CONST_47  O77   C69  N32  C33     0.00   0.0  0
 599  CONST_48  C70   C69  N32  C33   180.00   0.0  0
 599  Var_01    C4    C3   N2   C1     55.80  30.0  1
 599  Var_02    O5    C6   C1   N2     57.30  30.0  1
 599  Var_03    O5    C4   C3   N2    -57.07  30.0  1
 599  Var_04    C6    C1   N2   C3    -56.08  30.0  1
 599  Var_05    C31   C30  C24  N16   156.83  30.0  1
 599  Var_06    N32   C33  C23  C22   174.66  30.0  1
 599  Var_07    C31   N32  C33  C23    42.33  30.0  1
 599  Var_08    N32   C31  C30  C24    50.29  30.0  1
 599  Var_09    C33   N32  C31  C30   -67.25  30.0  1
 599  Var_10    C14   C13  N2   C1   -172.02  30.0  3
 599  Var_11    N21   N16  C15  C14   -80.21  30.0  1
 599  Var_12    C15   C14  C13  N2    174.12  30.0  3
 599  Var_13    N16   C15  C14  C13   173.72  30.0  3
 599  Var_14    O71   C70  C69  N32  -178.45  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
 599  plan-1  C22   0.020
 599  plan-1  C39   0.020
 599  plan-1  C41   0.020
 599  plan-1  C42   0.020
 599  plan-1  C43   0.020
 599  plan-1  C44   0.020
 599  plan-1  C45   0.020
 599  plan-1  C52   0.020
 599  plan-1  C53   0.020
 599  plan-1  CL81  0.020
 599  plan-1  H41   0.020
 599  plan-1  H42   0.020
 599  plan-1  H45   0.020
 599  plan-2  C15   0.020
 599  plan-2  N16   0.020
 599  plan-2  N21   0.020
 599  plan-2  C22   0.020
 599  plan-2  C23   0.020
 599  plan-2  C24   0.020
 599  plan-2  C30   0.020
 599  plan-2  C33   0.020
 599  plan-2  C39   0.020
 599  plan-3  C52   0.020
 599  plan-3  C53   0.020
 599  plan-3  C54   0.020
 599  plan-3  C58   0.020
 599  plan-3  C59   0.020
 599  plan-3  C60   0.020
 599  plan-3  C61   0.020
 599  plan-3  C62   0.020
 599  plan-3  CL83  0.020
 599  plan-3  H58   0.020
 599  plan-3  H59   0.020
 599  plan-3  H61   0.020
 599  plan-3  H62   0.020
 599  plan-4  C31   0.020
 599  plan-4  N32   0.020
 599  plan-4  C33   0.020
 599  plan-4  C69   0.020
 599  plan-4  C70   0.020
 599  plan-4  O77   0.020

