# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:06:01 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: [2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl](piperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
#
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
 SSR  SSR  '[2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl](piperazin-1-yl)methanone'  ligand  62  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SSR
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
 SSR  C1    C  CR16  0  -0.411   3.9406   2.3489   0.8397
 SSR  C2    C  CR16  0  -0.298   3.7013   1.0177   0.5700
 SSR  C3    C  CR56  0   0.300   2.4578   0.6873   0.0485
 SSR  C4    C  CR56  0   0.145   1.4758   1.6591  -0.2193
 SSR  C5    C  CR6   0  -0.131   1.7404   3.0215   0.0132
 SSR  C6    C  CR6   0   0.316   2.9759   3.3345   0.5682
 SSR  N9    N  NR5   0  -0.680   1.9604  -0.5434  -0.3273
 SSR  C10   C  CR5   0   0.376   0.6922  -0.3782  -0.8254
 SSR  C11   C  CR5   0  -0.227   0.3527   0.9486  -0.7592
 SSR  C12   C  CH3   0  -0.755   0.7576   4.0947  -0.3535
 SSR  O16   O  OH1   0  -0.641   3.2352   4.6398   0.8342
 SSR  C17   C  C     0   0.444  -0.9578   1.4614  -1.2360
 SSR  N18   N  NT    0  -0.433  -1.7965   1.9835  -0.3213
 SSR  C19   C  CH2   0  -0.322  -3.0884   2.5211  -0.7152
 SSR  C20   C  CH2   0  -0.317  -4.2073   1.7495  -0.0228
 SSR  N21   N  NH1   0  -0.577  -4.0611   1.6988   1.4212
 SSR  C22   C  CH2   0  -0.315  -2.7433   1.2185   1.7961
 SSR  C23   C  CH2   0  -0.316  -1.5960   1.9629   1.1171
 SSR  O32   O  O     0  -0.502  -1.2437   1.3881  -2.4297
 SSR  C35   C  CR6   0   0.264   2.7019  -1.7476  -0.2820
 SSR  C36   C  CR16  0  -0.276   3.0609  -2.2912   0.9455
 SSR  C37   C  CR16  0  -0.257   3.8004  -3.4647   0.9870
 SSR  C38   C  CR16  0  -0.246   4.1697  -4.1004  -0.1912
 SSR  C39   C  CR16  0  -0.257   3.8061  -3.5545  -1.4154
 SSR  C40   C  CR16  0  -0.267   3.0824  -2.3720  -1.4643
 SSR  C46   C  CH2   0  -0.631  -0.1659  -1.5219  -1.2619
 SSR  C47   C  CR6   0   0.124  -1.2436  -1.8648  -0.2547
 SSR  C50   C  CR6   0  -0.146  -2.5875  -1.9759  -0.6365
 SSR  C51   C  CR6   0   0.528  -3.4930  -2.3338   0.3565
 SSR  C52   C  CR16  0  -0.425  -3.1417  -2.5879   1.6664
 SSR  C53   C  CR16  0  -0.240  -1.8063  -2.4736   2.0191
 SSR  C54   C  CR16  0  -0.288  -0.8707  -2.1124   1.0645
 SSR  C58   C  CH3   0  -0.767  -3.0478  -1.7342  -2.0466
 SSR  F62   F  F     0  -0.319  -4.7958  -2.4438   0.0316
 SSR  H1    H  HCR6  0   0.265   4.8967   2.6420   1.2587
 SSR  H2    H  HCR6  0   0.266   4.4605   0.2714   0.7627
 SSR  H12   H  HCH3  0   0.246  -0.0149   4.2241   0.4073
 SSR  H12A  H  HCH3  0   0.258   1.2441   5.0592  -0.4811
 SSR  H12B  H  HCH3  0   0.242   0.2530   3.8631  -1.2908
 SSR  HO16  H  HOH1  0   0.471   4.1369   4.7382   1.1563
 SSR  H19   H  HCH2  0   0.239  -3.1315   3.5767  -0.4231
 SSR  H19A  H  HCH2  0   0.261  -3.1915   2.4717  -1.7958
 SSR  H20   H  HCH2  0   0.244  -5.1690   2.2012  -0.2724
 SSR  H20A  H  HCH2  0   0.227  -4.2237   0.7236  -0.4064
 SSR  HN21  H  HNH1  0   0.343  -4.2021   2.6287   1.8002
 SSR  H22   H  HCH2  0   0.241  -2.6270   1.2924   2.8790
 SSR  H22A  H  HCH2  0   0.244  -2.6754   0.1590   1.5375
 SSR  H23   H  HCH2  0   0.271  -0.6470   1.4915   1.3621
 SSR  H23A  H  HCH2  0   0.234  -1.5569   2.9953   1.4835
 SSR  H36   H  HCR6  0   0.276   2.7614  -1.8011   1.8635
 SSR  H37   H  HCR6  0   0.266   4.0781  -3.8869   1.9435
 SSR  H38   H  HCR6  0   0.264   4.7400  -5.0191  -0.1555
 SSR  H39   H  HCR6  0   0.267   4.0917  -4.0442  -2.3369
 SSR  H40   H  HCR6  0   0.277   2.8140  -1.9336  -2.4170
 SSR  H46   H  HCH2  0   0.288  -0.5986  -1.2729  -2.2282
 SSR  H46A  H  HCH2  0   0.297   0.4462  -2.4109  -1.4307
 SSR  H52   H  HCR6  0   0.274  -3.8973  -2.8645   2.3903
 SSR  H53   H  HCR6  0   0.264  -1.4992  -2.6671   3.0382
 SSR  H54   H  HCR6  0   0.248   0.1699  -2.0271   1.3521
 SSR  H58   H  HCH3  0   0.256  -2.5752  -2.4295  -2.7421
 SSR  H58A  H  HCH3  0   0.262  -4.1223  -1.8561  -2.1517
 SSR  H58B  H  HCH3  0   0.259  -2.8008  -0.7250  -2.3784

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
 SSR  C1   C2    aromatic  1.379  0.020  1.379
 SSR  C1   C6    aromatic  1.406  0.020  1.406
 SSR  C2   C3    aromatic  1.388  0.020  1.388
 SSR  C3   C4    aromatic  1.407  0.020  1.407
 SSR  C3   N9    aromatic  1.380  0.020  1.380
 SSR  C4   C5    aromatic  1.407  0.020  1.407
 SSR  C4   C11   aromatic  1.434  0.020  1.434
 SSR  C5   C6    aromatic  1.390  0.020  1.390
 SSR  C5   C12   single    1.501  0.020  1.501
 SSR  C6   O16   single    1.357  0.020  1.357
 SSR  N9   C10   aromatic  1.372  0.020  1.372
 SSR  N9   C35   single    1.415  0.020  1.415
 SSR  C10  C11   aromatic  1.371  0.020  1.371
 SSR  C10  C46   single    1.495  0.020  1.495
 SSR  C11  C17   single    1.486  0.020  1.486
 SSR  C17  N18   single    1.346  0.020  1.346
 SSR  C17  O32   double    1.230  0.020  1.230
 SSR  N18  C19   single    1.454  0.020  1.454
 SSR  N18  C23   single    1.452  0.020  1.452
 SSR  C19  C20   single    1.525  0.020  1.525
 SSR  C20  N21   single    1.452  0.020  1.452
 SSR  N21  C22   single    1.452  0.020  1.452
 SSR  C22  C23   single    1.527  0.020  1.527
 SSR  C35  C36   aromatic  1.390  0.020  1.390
 SSR  C35  C40   aromatic  1.390  0.020  1.390
 SSR  C36  C37   aromatic  1.388  0.020  1.388
 SSR  C37  C38   aromatic  1.389  0.020  1.389
 SSR  C38  C39   aromatic  1.389  0.020  1.389
 SSR  C39  C40   aromatic  1.387  0.020  1.387
 SSR  C46  C47   single    1.514  0.020  1.514
 SSR  C47  C50   aromatic  1.402  0.020  1.402
 SSR  C47  C54   aromatic  1.393  0.020  1.393
 SSR  C50  C51   aromatic  1.391  0.020  1.391
 SSR  C50  C58   single    1.503  0.020  1.503
 SSR  C51  C52   aromatic  1.380  0.020  1.380
 SSR  C51  F62   single    1.347  0.020  1.347
 SSR  C52  C53   aromatic  1.386  0.020  1.386
 SSR  C53  C54   aromatic  1.385  0.020  1.385
 SSR  C1   H1    single    0.930  0.020  1.080
 SSR  C2   H2    single    0.930  0.020  1.080
 SSR  C12  H12   single    0.970  0.020  1.090
 SSR  C12  H12A  single    0.970  0.020  1.090
 SSR  C12  H12B  single    0.970  0.020  1.090
 SSR  O16  HO16  single    0.850  0.020  0.980
 SSR  C19  H19   single    0.970  0.020  1.090
 SSR  C19  H19A  single    0.970  0.020  1.090
 SSR  C20  H20   single    0.970  0.020  1.090
 SSR  C20  H20A  single    0.970  0.020  1.090
 SSR  N21  HN21  single    0.890  0.020  1.040
 SSR  C22  H22   single    0.970  0.020  1.090
 SSR  C22  H22A  single    0.970  0.020  1.090
 SSR  C23  H23   single    0.970  0.020  1.090
 SSR  C23  H23A  single    0.970  0.020  1.090
 SSR  C36  H36   single    0.930  0.020  1.080
 SSR  C37  H37   single    0.930  0.020  1.080
 SSR  C38  H38   single    0.930  0.020  1.080
 SSR  C39  H39   single    0.930  0.020  1.080
 SSR  C40  H40   single    0.930  0.020  1.080
 SSR  C46  H46   single    0.970  0.020  1.090
 SSR  C46  H46A  single    0.970  0.020  1.090
 SSR  C52  H52   single    0.930  0.020  1.080
 SSR  C53  H53   single    0.930  0.020  1.080
 SSR  C54  H54   single    0.930  0.020  1.080
 SSR  C58  H58   single    0.970  0.020  1.090
 SSR  C58  H58A  single    0.970  0.020  1.090
 SSR  C58  H58B  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
 SSR  H1    C1   C6    119.36  3.000
 SSR  H1    C1   C2    119.30  3.000
 SSR  C6    C1   C2    121.33  3.000
 SSR  H2    C2   C3    122.09  3.000
 SSR  H2    C2   C1    120.62  3.000
 SSR  C3    C2   C1    117.29  3.000
 SSR  N9    C3   C4    108.22  3.000
 SSR  N9    C3   C2    129.61  3.000
 SSR  C4    C3   C2    122.15  3.000
 SSR  C11   C4   C5    133.55  3.000
 SSR  C11   C4   C3    106.02  3.000
 SSR  C5    C4   C3    120.39  3.000
 SSR  C12   C5   C6    121.23  3.000
 SSR  C12   C5   C4    121.93  3.000
 SSR  C6    C5   C4    116.82  3.000
 SSR  O16   C6   C5    117.69  3.000
 SSR  O16   C6   C1    120.36  3.000
 SSR  C5    C6   C1    121.95  3.000
 SSR  C35   N9   C10   126.75  3.000
 SSR  C35   N9   C3    124.16  3.000
 SSR  C10   N9   C3    108.95  3.000
 SSR  C46   C10  C11   127.75  3.000
 SSR  C46   C10  N9    122.97  3.000
 SSR  C11   C10  N9    109.13  3.000
 SSR  C17   C11  C10   122.47  3.000
 SSR  C17   C11  C4    129.82  3.000
 SSR  C10   C11  C4    107.67  3.000
 SSR  H12B  C12  H12A  107.14  3.000
 SSR  H12B  C12  H12   107.27  3.000
 SSR  H12A  C12  H12   107.04  3.000
 SSR  H12B  C12  C5    111.20  3.000
 SSR  H12A  C12  C5    111.71  3.000
 SSR  H12   C12  C5    112.20  3.000
 SSR  HO16  O16  C6    110.05  3.000
 SSR  O32   C17  N18   122.54  3.000
 SSR  O32   C17  C11   119.74  3.000
 SSR  N18   C17  C11   117.72  3.000
 SSR  C23   N18  C19   113.35  3.000
 SSR  C23   N18  C17   125.54  3.000
 SSR  C19   N18  C17   120.86  3.000
 SSR  H19A  C19  H19   107.76  3.000
 SSR  H19A  C19  C20   111.03  3.000
 SSR  H19   C19  C20   109.71  3.000
 SSR  H19A  C19  N18   109.69  3.000
 SSR  H19   C19  N18   108.60  3.000
 SSR  C20   C19  N18   109.99  3.000
 SSR  H20A  C20  H20   107.12  3.000
 SSR  H20A  C20  N21   108.48  3.000
 SSR  H20   C20  N21   109.30  3.000
 SSR  H20A  C20  C19   109.01  3.000
 SSR  H20   C20  C19   109.47  3.000
 SSR  N21   C20  C19   113.27  3.000
 SSR  HN21  N21  C22   109.46  3.000
 SSR  HN21  N21  C20   109.01  3.000
 SSR  C22   N21  C20   111.08  3.000
 SSR  H22A  C22  H22   107.08  3.000
 SSR  H22A  C22  C23   108.71  3.000
 SSR  H22   C22  C23   109.15  3.000
 SSR  H22A  C22  N21   108.42  3.000
 SSR  H22   C22  N21   109.30  3.000
 SSR  C23   C22  N21   113.95  3.000
 SSR  H23A  C23  H23   107.57  3.000
 SSR  H23A  C23  C22   109.71  3.000
 SSR  H23   C23  C22   110.13  3.000
 SSR  H23A  C23  N18   108.82  3.000
 SSR  H23   C23  N18   110.47  3.000
 SSR  C22   C23  N18   110.09  3.000
 SSR  C40   C35  C36   120.32  3.000
 SSR  C40   C35  N9    119.90  3.000
 SSR  C36   C35  N9    119.77  3.000
 SSR  H36   C36  C37   120.32  3.000
 SSR  H36   C36  C35   120.02  3.000
 SSR  C37   C36  C35   119.66  3.000
 SSR  H37   C37  C38   120.22  3.000
 SSR  H37   C37  C36   119.55  3.000
 SSR  C38   C37  C36   120.23  3.000
 SSR  H38   C38  C39   120.05  3.000
 SSR  H38   C38  C37   120.06  3.000
 SSR  C39   C38  C37   119.89  3.000
 SSR  H39   C39  C40   119.57  3.000
 SSR  H39   C39  C38   120.26  3.000
 SSR  C40   C39  C38   120.18  3.000
 SSR  H40   C40  C39   120.37  3.000
 SSR  H40   C40  C35   119.92  3.000
 SSR  C39   C40  C35   119.71  3.000
 SSR  H46A  C46  H46   105.78  3.000
 SSR  H46A  C46  C47   108.50  3.000
 SSR  H46   C46  C47   111.08  3.000
 SSR  H46A  C46  C10   110.25  3.000
 SSR  H46   C46  C10   108.22  3.000
 SSR  C47   C46  C10   112.80  3.000
 SSR  C54   C47  C50   120.04  3.000
 SSR  C54   C47  C46   118.66  3.000
 SSR  C50   C47  C46   121.27  3.000
 SSR  C58   C50  C51   120.79  3.000
 SSR  C58   C50  C47   122.45  3.000
 SSR  C51   C50  C47   116.75  3.000
 SSR  F62   C51  C52   117.39  3.000
 SSR  F62   C51  C50   118.58  3.000
 SSR  C52   C51  C50   124.03  3.000
 SSR  H52   C52  C53   121.57  3.000
 SSR  H52   C52  C51   120.29  3.000
 SSR  C53   C52  C51   118.14  3.000
 SSR  H53   C53  C54   120.29  3.000
 SSR  H53   C53  C52   119.90  3.000
 SSR  C54   C53  C52   119.81  3.000
 SSR  H54   C54  C53   119.12  3.000
 SSR  H54   C54  C47   119.65  3.000
 SSR  C53   C54  C47   121.23  3.000
 SSR  H58B  C58  H58A  107.36  3.000
 SSR  H58B  C58  H58   107.32  3.000
 SSR  H58A  C58  H58   107.18  3.000
 SSR  H58B  C58  C50   111.40  3.000
 SSR  H58A  C58  C50   112.06  3.000
 SSR  H58   C58  C50   111.27  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
 SSR  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 SSR  CONST_02  N9   C3   C2   C1   180.00   0.0  0
 SSR  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 SSR  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 SSR  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 SSR  CONST_06  C11  C4   C3   C2   180.00   0.0  0
 SSR  CONST_07  C10  N9   C3   C2   180.00   0.0  0
 SSR  CONST_08  C35  N9   C3   C2     0.00   0.0  0
 SSR  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 SSR  CONST_10  C6   C5   C4   C3     0.00   0.0  0
 SSR  CONST_11  C10  C11  C4   C3     0.00   0.0  0
 SSR  CONST_12  C11  C10  N9   C3     0.00   0.0  0
 SSR  CONST_15  C10  N9   C3   C4     0.00   0.0  0
 SSR  CONST_16  C35  N9   C3   C4   180.00   0.0  0
 SSR  CONST_17  N9   C10  C11  C4     0.00   0.0  0
 SSR  CONST_18  N9   C3   C4   C5   180.00   0.0  0
 SSR  CONST_19  C10  C11  C4   C5   180.00   0.0  0
 SSR  CONST_20  C11  C4   C5   C6   180.00   0.0  0
 SSR  CONST_21  C11  C4   C3   N9     0.00   0.0  0
 SSR  CONST_22  C37  C36  C35  N9   180.00   0.0  0
 SSR  CONST_23  C39  C40  C35  N9   180.00   0.0  0
 SSR  CONST_26  C35  N9   C10  C11  180.00   0.0  0
 SSR  CONST_27  C38  C37  C36  C35    0.00   0.0  0
 SSR  CONST_28  C38  C39  C40  C35    0.00   0.0  0
 SSR  CONST_29  C39  C40  C35  C36    0.00   0.0  0
 SSR  CONST_30  C39  C38  C37  C36    0.00   0.0  0
 SSR  CONST_31  C40  C35  C36  C37    0.00   0.0  0
 SSR  CONST_32  C40  C39  C38  C37    0.00   0.0  0
 SSR  CONST_33  C52  C51  C50  C47    0.00   0.0  0
 SSR  CONST_34  C52  C53  C54  C47    0.00   0.0  0
 SSR  CONST_35  C53  C54  C47  C50    0.00   0.0  0
 SSR  CONST_36  C53  C52  C51  C50    0.00   0.0  0
 SSR  CONST_37  C54  C47  C50  C51    0.00   0.0  0
 SSR  CONST_38  C54  C53  C52  C51    0.00   0.0  0
 SSR  CONST_39  C12  C5   C6   C1   180.00   0.0  0
 SSR  CONST_40  O16  C6   C1   C2   180.00   0.0  0
 SSR  CONST_41  C12  C5   C4   C3   180.00   0.0  0
 SSR  CONST_42  C17  C11  C4   C3   180.00   0.0  0
 SSR  CONST_43  C46  C10  N9   C3   180.00   0.0  0
 SSR  CONST_44  O16  C6   C5   C4   180.00   0.0  0
 SSR  CONST_45  C46  C10  C11  C4   180.00   0.0  0
 SSR  CONST_46  C17  C11  C4   C5     0.00   0.0  0
 SSR  CONST_47  C17  C11  C10  N9   180.00   0.0  0
 SSR  CONST_48  C12  C5   C4   C11    0.00   0.0  0
 SSR  CONST_49  C46  C10  N9   C35    0.00   0.0  0
 SSR  CONST_50  C51  C50  C47  C46  180.00   0.0  0
 SSR  CONST_51  C53  C54  C47  C46  180.00   0.0  0
 SSR  CONST_52  F62  C51  C50  C47  180.00   0.0  0
 SSR  CONST_53  C58  C50  C51  C52  180.00   0.0  0
 SSR  CONST_54  F62  C51  C52  C53  180.00   0.0  0
 SSR  CONST_55  C58  C50  C47  C54  180.00   0.0  0
 SSR  CONST_56  C19  N18  C17  C11  180.00   0.0  0
 SSR  CONST_57  C23  N18  C17  C11    0.00   0.0  0
 SSR  CONST_58  H1   C1   C2   C3   180.00   0.0  0
 SSR  CONST_59  H2   C2   C3   C4   180.00   0.0  0
 SSR  CONST_60  H36  C36  C35  N9     0.00   0.0  0
 SSR  CONST_61  H40  C40  C35  N9     0.00   0.0  0
 SSR  CONST_62  H37  C37  C36  C35  180.00   0.0  0
 SSR  CONST_63  H39  C39  C40  C35  180.00   0.0  0
 SSR  CONST_64  H38  C38  C37  C36  180.00   0.0  0
 SSR  CONST_65  H53  C53  C54  C47  180.00   0.0  0
 SSR  CONST_66  H54  C54  C47  C50  180.00   0.0  0
 SSR  CONST_67  H52  C52  C51  C50  180.00   0.0  0
 SSR  CONST_68  O32  C17  N18  C19    0.00   0.0  0
 SSR  CONST_69  O32  C17  N18  C23  180.00   0.0  0
 SSR  Var_01    N21  C20  C19  N18   54.04  30.0  1
 SSR  Var_02    N21  C22  C23  N18  -52.27  30.0  1
 SSR  Var_03    C22  C23  N18  C19   54.30  30.0  1
 SSR  Var_04    C22  N21  C20  C19  -52.36  30.0  1
 SSR  Var_05    C23  N18  C19  C20  -55.32  30.0  1
 SSR  Var_06    C23  C22  N21  C20   51.61  30.0  1
 SSR  Var_07    N18  C17  C11  C4   -67.70  30.0  2
 SSR  Var_08    C47  C46  C10  N9   103.31  30.0  2
 SSR  Var_09    C50  C47  C46  C10  128.40  30.0  2
 SSR  Var_10    H12  C12  C5   C4    82.47  30.0  2
 SSR  Var_11    H58  C58  C50  C47   60.61  30.0  2

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
 SSR  plan-1  N9   0.020
 SSR  plan-1  C35  0.020
 SSR  plan-1  C36  0.020
 SSR  plan-1  C37  0.020
 SSR  plan-1  C38  0.020
 SSR  plan-1  C39  0.020
 SSR  plan-1  C40  0.020
 SSR  plan-1  H36  0.020
 SSR  plan-1  H37  0.020
 SSR  plan-1  H38  0.020
 SSR  plan-1  H39  0.020
 SSR  plan-1  H40  0.020
 SSR  plan-2  C46  0.020
 SSR  plan-2  C47  0.020
 SSR  plan-2  C50  0.020
 SSR  plan-2  C51  0.020
 SSR  plan-2  C52  0.020
 SSR  plan-2  C53  0.020
 SSR  plan-2  C54  0.020
 SSR  plan-2  C58  0.020
 SSR  plan-2  F62  0.020
 SSR  plan-2  H52  0.020
 SSR  plan-2  H53  0.020
 SSR  plan-2  H54  0.020
 SSR  plan-3  C1   0.020
 SSR  plan-3  C2   0.020
 SSR  plan-3  C3   0.020
 SSR  plan-3  C4   0.020
 SSR  plan-3  C5   0.020
 SSR  plan-3  C6   0.020
 SSR  plan-3  N9   0.020
 SSR  plan-3  C10  0.020
 SSR  plan-3  C11  0.020
 SSR  plan-3  C12  0.020
 SSR  plan-3  O16  0.020
 SSR  plan-3  C17  0.020
 SSR  plan-3  C35  0.020
 SSR  plan-3  C46  0.020
 SSR  plan-3  H1   0.020
 SSR  plan-3  H2   0.020
 SSR  plan-4  C11  0.020
 SSR  plan-4  C17  0.020
 SSR  plan-4  N18  0.020
 SSR  plan-4  C19  0.020
 SSR  plan-4  C23  0.020
 SSR  plan-4  O32  0.020

