# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:06:42 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazole-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2cc(c(O)cc2c3c1cc(c4ccccc4Cl)c5C(=O)NC(=O)c35)C(=O)NCCN6CCCC6
#
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
 396  396  4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazole-8-carboxamide  ligand  62  37  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_396
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
 396  C26   C   CH2   0  -0.273   -8.6772  -2.6229   0.6312
 396  C27   C   CH2   0  -0.462  -10.1966  -2.5108   0.5945
 396  C29   C   CH2   0  -0.469  -10.4631  -1.0166   0.8684
 396  C25   C   CH2   0  -0.285   -9.0750  -0.3627   0.8422
 396  N4    N   NR5   0  -0.430   -8.2324  -1.3266   0.1487
 396  C24   C   CH2   0  -0.306   -6.8157  -1.1182   0.3140
 396  C23   C   CH2   0  -0.259   -6.3444   0.1543  -0.3743
 396  N3    N   NH1   0  -0.634   -4.9093   0.2802  -0.2337
 396  C22   C   C     0   0.527   -4.2007   1.2191  -0.8774
 396  O4    O   O     0  -0.484   -4.7046   2.0362  -1.6333
 396  C20   C   CR6   0  -0.174   -2.7253   1.1639  -0.6289
 396  C18   C   CR16  0  -0.327   -2.0515  -0.0328  -0.8235
 396  C19   C   CR6   0   0.378   -2.0244   2.3268  -0.2513
 396  O3    O   OH1   0  -0.626   -2.7487   3.4444  -0.0427
 396  C17   C   CR16  0  -0.558   -0.6515   2.2973  -0.0737
 396  C15   C   CR56  0   0.073    0.0346   1.1024  -0.2849
 396  C16   C   CR56  0   0.345   -0.6749  -0.0529  -0.6555
 396  N2    N   NR5   0  -0.634    0.1947  -1.1105  -0.8056
 396  C21   C   CH3   0  -0.548   -0.2052  -2.4384  -1.2014
 396  C14   C   CR56  0   0.375    1.4584  -0.6731  -0.5570
 396  C1    C   CR16  0  -0.374    2.6505  -1.3967  -0.6042
 396  C13   C   CR56  0   0.134    1.4147   0.7086  -0.2165
 396  C4    C   CR56  0  -0.123    2.6271   1.3095   0.0751
 396  C5    C   CR5   0   0.527    2.9564   2.7095   0.4504
 396  O1    O   O     0  -0.397    2.2122   3.6469   0.6035
 396  N1    N   NR15  0  -0.742    4.3237   2.7382   0.5967
 396  C6    C   CR5   0   0.554    4.9210   1.5110   0.3519
 396  O2    O   O     0  -0.392    6.1054   1.2965   0.3921
 396  C3    C   CR56  0  -0.131    3.8095   0.5884   0.0327
 396  C2    C   CR6   0   0.049    3.8485  -0.7669  -0.2997
 396  C7    C   CR6   0   0.140    5.1101  -1.5363  -0.3630
 396  C12   C   CR16  0  -0.307    5.5737  -1.9995  -1.5918
 396  C11   C   CR16  0  -0.232    6.7409  -2.7425  -1.6855
 396  C10   C   CR16  0  -0.271    7.4614  -3.0411  -0.5386
 396  C9    C   CR16  0  -0.199    7.0130  -2.6003   0.6984
 396  C8    C   CR6   0  -0.096    5.8473  -1.8557   0.7741
 396  CL5   CL  CL    0  -0.127    5.2911  -1.3428   2.3323
 396  H26   H   HCH2  0   0.191   -8.3337  -2.8115   1.6627
 396  H26A  H   HCH2  0   0.234   -8.2861  -3.4277   0.0049
 396  H27   H   HCH2  0   0.233  -10.5737  -2.7935  -0.3889
 396  H27A  H   HCH2  0   0.234  -10.6697  -3.1659   1.3252
 396  H29   H   HCH2  0   0.237  -11.1162  -0.5900   0.1072
 396  H29A  H   HCH2  0   0.235  -10.9475  -0.8545   1.8308
 396  H25   H   HCH2  0   0.234   -9.0798   0.6032   0.3344
 396  H25A  H   HCH2  0   0.195   -8.7146  -0.1881   1.8699
 396  H24   H   HCH2  0   0.198   -6.5319  -1.0848   1.3822
 396  H24A  H   HCH2  0   0.244   -6.2868  -1.9685  -0.1262
 396  H23   H   HCH2  0   0.241   -6.6090   0.1121  -1.4323
 396  H23A  H   HCH2  0   0.241   -6.8409   1.0310   0.0505
 396  HN3   H   HNH1  0   0.408   -4.4467  -0.2776   0.4671
 396  H18   H   HCR6  0   0.286   -2.5929  -0.9215  -1.1224
 396  HO3   H   HOH1  0   0.478   -2.1729   4.1621   0.2438
 396  H17   H   HCR6  0   0.279   -0.1211   3.1908   0.2284
 396  H21   H   HCH3  0   0.262   -0.4938  -2.4670  -2.2522
 396  H21A  H   HCH3  0   0.276    0.6142  -3.1338  -1.0476
 396  H21B  H   HCH3  0   0.264   -1.0439  -2.7748  -0.5938
 396  H1    H   HCR6  0   0.281    2.6528  -2.4467  -0.8655
 396  HN1   H   HNR5  0   0.426    4.8411   3.5705   0.8421
 396  H12   H   HCR6  0   0.264    5.0122  -1.7617  -2.4864
 396  H11   H   HCR6  0   0.266    7.0850  -3.0841  -2.6522
 396  H10   H   HCR6  0   0.270    8.3723  -3.6216  -0.5986
 396  H9    H   HCR6  0   0.281    7.5647  -2.8378   1.5979

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
 396  C26  C27   single    1.524  0.020  1.524
 396  C26  N4    single    1.453  0.020  1.453
 396  C27  C29   single    1.542  0.020  1.542
 396  C29  C25   single    1.535  0.020  1.535
 396  C25  N4    single    1.456  0.020  1.456
 396  N4   C24   single    1.441  0.020  1.441
 396  C24  C23   single    1.522  0.020  1.522
 396  C23  N3    single    1.447  0.020  1.447
 396  N3   C22   single    1.341  0.020  1.341
 396  C22  O4    double    1.222  0.020  1.222
 396  C22  C20   single    1.497  0.020  1.497
 396  C20  C18   aromatic  1.387  0.020  1.387
 396  C20  C19   aromatic  1.409  0.020  1.409
 396  C18  C16   aromatic  1.387  0.020  1.387
 396  C19  O3    single    1.348  0.020  1.348
 396  C19  C17   aromatic  1.385  0.020  1.385
 396  C17  C15   aromatic  1.394  0.020  1.394
 396  C15  C16   aromatic  1.406  0.020  1.406
 396  C15  C13   aromatic  1.437  0.020  1.437
 396  C16  N2    aromatic  1.377  0.020  1.377
 396  N2   C21   single    1.442  0.020  1.442
 396  N2   C14   aromatic  1.360  0.020  1.360
 396  C14  C1    aromatic  1.395  0.020  1.395
 396  C14  C13   aromatic  1.424  0.020  1.424
 396  C1   C2    aromatic  1.387  0.020  1.387
 396  C13  C4    aromatic  1.384  0.020  1.384
 396  C4   C5    single    1.486  0.020  1.486
 396  C4   C3    aromatic  1.386  0.020  1.386
 396  C5   O1    double    1.207  0.020  1.207
 396  C5   N1    single    1.375  0.020  1.375
 396  N1   C6    single    1.387  0.020  1.387
 396  C6   O2    double    1.204  0.020  1.204
 396  C6   C3    single    1.479  0.020  1.479
 396  C3   C2    aromatic  1.396  0.020  1.396
 396  C2   C7    single    1.479  0.020  1.479
 396  C7   C12   aromatic  1.393  0.020  1.393
 396  C7   C8    aromatic  1.392  0.020  1.392
 396  C12  C11   aromatic  1.387  0.020  1.387
 396  C11  C10   aromatic  1.387  0.020  1.387
 396  C10  C9    aromatic  1.388  0.020  1.388
 396  C9   C8    aromatic  1.385  0.020  1.385
 396  C8   CL5   single    1.732  0.020  1.732
 396  C26  H26   single    0.970  0.020  1.090
 396  C26  H26A  single    0.970  0.020  1.090
 396  C27  H27   single    0.970  0.020  1.090
 396  C27  H27A  single    0.970  0.020  1.090
 396  C29  H29   single    0.970  0.020  1.090
 396  C29  H29A  single    0.970  0.020  1.090
 396  C25  H25   single    0.970  0.020  1.090
 396  C25  H25A  single    0.970  0.020  1.090
 396  C24  H24   single    0.970  0.020  1.090
 396  C24  H24A  single    0.970  0.020  1.090
 396  C23  H23   single    0.970  0.020  1.090
 396  C23  H23A  single    0.970  0.020  1.090
 396  N3   HN3   single    0.860  0.020  1.020
 396  C18  H18   single    0.930  0.020  1.080
 396  O3   HO3   single    0.850  0.020  0.980
 396  C17  H17   single    0.930  0.020  1.080
 396  C21  H21   single    0.970  0.020  1.090
 396  C21  H21A  single    0.970  0.020  1.090
 396  C21  H21B  single    0.970  0.020  1.090
 396  C1   H1    single    0.930  0.020  1.080
 396  N1   HN1   single    0.860  0.020  1.020
 396  C12  H12   single    0.930  0.020  1.080
 396  C11  H11   single    0.930  0.020  1.080
 396  C10  H10   single    0.930  0.020  1.080
 396  C9   H9    single    0.930  0.020  1.080

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
 396  H26A  C26  H26   107.38  3.000
 396  H26A  C26  N4    110.93  3.000
 396  H26   C26  N4    111.57  3.000
 396  H26A  C26  C27   113.42  3.000
 396  H26   C26  C27   110.21  3.000
 396  N4    C26  C27   103.39  3.000
 396  H27A  C27  H27   107.38  3.000
 396  H27A  C27  C29   112.86  3.000
 396  H27   C27  C29   110.58  3.000
 396  H27A  C27  C26   111.88  3.000
 396  H27   C27  C26   110.33  3.000
 396  C29   C27  C26   103.85  3.000
 396  H29A  C29  H29   106.99  3.000
 396  H29A  C29  C25   110.72  3.000
 396  H29   C29  C25   111.30  3.000
 396  H29A  C29  C27   112.20  3.000
 396  H29   C29  C27   111.02  3.000
 396  C25   C29  C27   104.68  3.000
 396  H25A  C25  H25   107.16  3.000
 396  H25A  C25  N4    111.07  3.000
 396  H25   C25  N4    111.52  3.000
 396  H25A  C25  C29   110.31  3.000
 396  H25   C25  C29   112.40  3.000
 396  N4    C25  C29   104.45  3.000
 396  C24   N4   C25   114.73  3.000
 396  C24   N4   C26   113.06  3.000
 396  C25   N4   C26   104.79  3.000
 396  H24A  C24  H24   106.75  3.000
 396  H24A  C24  C23   108.56  3.000
 396  H24   C24  C23   109.40  3.000
 396  H24A  C24  N4    108.46  3.000
 396  H24   C24  N4    111.55  3.000
 396  C23   C24  N4    111.93  3.000
 396  H23A  C23  H23   107.30  3.000
 396  H23A  C23  N3    110.04  3.000
 396  H23   C23  N3    109.76  3.000
 396  H23A  C23  C24   110.74  3.000
 396  H23   C23  C24   109.34  3.000
 396  N3    C23  C24   109.63  3.000
 396  HN3   N3   C22   118.59  3.000
 396  HN3   N3   C23   118.32  3.000
 396  C22   N3   C23   122.57  3.000
 396  C20   C22  O4    122.26  3.000
 396  C20   C22  N3    114.54  3.000
 396  O4    C22  N3    123.18  3.000
 396  C19   C20  C18   120.53  3.000
 396  C19   C20  C22   120.27  3.000
 396  C18   C20  C22   119.16  3.000
 396  H18   C18  C16   121.19  3.000
 396  H18   C18  C20   120.26  3.000
 396  C16   C18  C20   118.53  3.000
 396  C17   C19  O3    122.05  3.000
 396  C17   C19  C20   120.65  3.000
 396  O3    C19  C20   117.28  3.000
 396  HO3   O3   C19   110.03  3.000
 396  H17   C17  C15   120.59  3.000
 396  H17   C17  C19   120.28  3.000
 396  C15   C17  C19   119.13  3.000
 396  C13   C15  C16   105.79  3.000
 396  C13   C15  C17   134.46  3.000
 396  C16   C15  C17   119.75  3.000
 396  N2    C16  C15   109.95  3.000
 396  N2    C16  C18   128.65  3.000
 396  C15   C16  C18   121.40  3.000
 396  C14   N2   C21   127.15  3.000
 396  C14   N2   C16   108.65  3.000
 396  C21   N2   C16   124.18  3.000
 396  H21B  C21  H21A  107.72  3.000
 396  H21B  C21  H21   109.01  3.000
 396  H21A  C21  H21   108.64  3.000
 396  H21B  C21  N2    110.18  3.000
 396  H21A  C21  N2    109.98  3.000
 396  H21   C21  N2    111.23  3.000
 396  C13   C14  C1    122.52  3.000
 396  C13   C14  N2    109.10  3.000
 396  C1    C14  N2    128.38  3.000
 396  H1    C1   C2    119.46  3.000
 396  H1    C1   C14   120.87  3.000
 396  C2    C1   C14   119.66  3.000
 396  C4    C13  C14   116.41  3.000
 396  C4    C13  C15   137.09  3.000
 396  C14   C13  C15   106.51  3.000
 396  C3    C4   C5    107.99  3.000
 396  C3    C4   C13   121.01  3.000
 396  C5    C4   C13   131.00  3.000
 396  N1    C5   O1    125.69  3.000
 396  N1    C5   C4    105.47  3.000
 396  O1    C5   C4    128.84  3.000
 396  HN1   N1   C6    123.47  3.000
 396  HN1   N1   C5    123.51  3.000
 396  C6    N1   C5    113.02  3.000
 396  C3    C6   O2    129.42  3.000
 396  C3    C6   N1    105.45  3.000
 396  O2    C6   N1    125.12  3.000
 396  C2    C3   C6    129.49  3.000
 396  C2    C3   C4    122.43  3.000
 396  C6    C3   C4    108.06  3.000
 396  C7    C2   C3    122.62  3.000
 396  C7    C2   C1    119.40  3.000
 396  C3    C2   C1    117.97  3.000
 396  C8    C7   C12   117.91  3.000
 396  C8    C7   C2    122.41  3.000
 396  C12   C7   C2    119.65  3.000
 396  H12   C12  C11   119.89  3.000
 396  H12   C12  C7    118.91  3.000
 396  C11   C12  C7    121.20  3.000
 396  H11   C11  C10   120.39  3.000
 396  H11   C11  C12   119.83  3.000
 396  C10   C11  C12   119.78  3.000
 396  H10   C10  C9    119.47  3.000
 396  H10   C10  C11   120.47  3.000
 396  C9    C10  C11   120.06  3.000
 396  H9    C9   C8    120.12  3.000
 396  H9    C9   C10   120.45  3.000
 396  C8    C9   C10   119.43  3.000
 396  CL5   C8   C9    118.59  3.000
 396  CL5   C8   C7    119.78  3.000
 396  C9    C8   C7    121.62  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
 396  CONST_01  C15  C16  C18  C20     0.00   0.0  0
 396  CONST_02  N2   C16  C18  C20   180.00   0.0  0
 396  CONST_03  C15  C17  C19  C20     0.00   0.0  0
 396  CONST_04  C17  C19  C20  C18     0.00   0.0  0
 396  CONST_05  C17  C15  C16  C18     0.00   0.0  0
 396  CONST_06  C13  C15  C16  C18   180.00   0.0  0
 396  CONST_07  C14  N2   C16  C18   180.00   0.0  0
 396  CONST_08  C16  C18  C20  C19     0.00   0.0  0
 396  CONST_09  C16  C15  C17  C19     0.00   0.0  0
 396  CONST_10  C13  C15  C17  C19   180.00   0.0  0
 396  CONST_11  N2   C16  C15  C17   180.00   0.0  0
 396  CONST_12  C14  C13  C15  C17   180.00   0.0  0
 396  CONST_13  C4   C13  C15  C17     0.00   0.0  0
 396  CONST_14  C14  N2   C16  C15     0.00   0.0  0
 396  CONST_15  N2   C14  C13  C15     0.00   0.0  0
 396  CONST_16  C1   C14  C13  C15   180.00   0.0  0
 396  CONST_17  C3   C4   C13  C15   180.00   0.0  0
 396  CONST_18  C14  C13  C15  C16     0.00   0.0  0
 396  CONST_19  C4   C13  C15  C16   180.00   0.0  0
 396  CONST_20  C1   C14  N2   C16   180.00   0.0  0
 396  CONST_21  C13  C14  N2   C16     0.00   0.0  0
 396  CONST_22  C13  C15  C16  N2      0.00   0.0  0
 396  CONST_23  C2   C1   C14  N2    180.00   0.0  0
 396  CONST_24  C4   C13  C14  N2    180.00   0.0  0
 396  CONST_25  C3   C2   C1   C14     0.00   0.0  0
 396  CONST_26  C7   C2   C1   C14   180.00   0.0  0
 396  CONST_27  C3   C4   C13  C14     0.00   0.0  0
 396  CONST_28  C4   C13  C14  C1      0.00   0.0  0
 396  CONST_29  C4   C3   C2   C1      0.00   0.0  0
 396  CONST_32  C2   C1   C14  C13     0.00   0.0  0
 396  CONST_33  C2   C3   C4   C13     0.00   0.0  0
 396  CONST_34  C7   C2   C3   C4    180.00   0.0  0
 396  CONST_37  C11  C12  C7   C2    180.00   0.0  0
 396  CONST_38  C9   C8   C7   C2    180.00   0.0  0
 396  CONST_39  C10  C11  C12  C7      0.00   0.0  0
 396  CONST_40  C10  C9   C8   C7      0.00   0.0  0
 396  CONST_41  C9   C8   C7   C12     0.00   0.0  0
 396  CONST_42  C9   C10  C11  C12     0.00   0.0  0
 396  CONST_43  C8   C7   C12  C11     0.00   0.0  0
 396  CONST_44  C8   C9   C10  C11     0.00   0.0  0
 396  CONST_45  C7   C2   C3   C6      0.00   0.0  0
 396  CONST_46  C6   N1   C5   C4      0.00   0.0  0
 396  CONST_47  C16  C18  C20  C22   180.00   0.0  0
 396  CONST_48  C17  C19  C20  C22   180.00   0.0  0
 396  CONST_49  O3   C19  C20  C18   180.00   0.0  0
 396  CONST_50  C21  N2   C16  C18     0.00   0.0  0
 396  CONST_51  C15  C17  C19  O3    180.00   0.0  0
 396  CONST_52  C21  N2   C16  C15   180.00   0.0  0
 396  CONST_53  C1   C14  N2   C21     0.00   0.0  0
 396  CONST_54  C13  C14  N2   C21   180.00   0.0  0
 396  CONST_55  CL5  C8   C7   C2      0.00   0.0  0
 396  CONST_56  CL5  C8   C7   C12   180.00   0.0  0
 396  CONST_57  CL5  C8   C9   C10   180.00   0.0  0
 396  CONST_58  C6   N1   C5   O1    180.00   0.0  0
 396  CONST_59  H17  C17  C19  C20   180.00   0.0  0
 396  CONST_60  H18  C18  C20  C19   180.00   0.0  0
 396  CONST_61  H1   C1   C14  N2      0.00   0.0  0
 396  CONST_62  H12  C12  C7   C2      0.00   0.0  0
 396  CONST_63  H11  C11  C12  C7    180.00   0.0  0
 396  CONST_64  H9   C9   C8   C7    180.00   0.0  0
 396  CONST_65  H10  C10  C11  C12   180.00   0.0  0
 396  CONST_66  HN1  N1   C5   C4    180.00   0.0  0
 396  CONST_67  C20  C22  N3   C23   180.00   0.0  0
 396  CONST_68  HN3  N3   C22  C20     0.00   0.0  0
 396  CONST_69  O4   C22  N3   C23     0.00   0.0  0
 396  Var_01    C25  C29  C27  C26     7.73  30.0  1
 396  Var_02    C29  C25  N4   C26   -39.12  30.0  1
 396  Var_03    C25  N4   C26  C27    44.29  30.0  1
 396  Var_04    N4   C25  C29  C27    18.34  30.0  1
 396  Var_05    N4   C26  C27  C29   -31.21  30.0  1
 396  Var_06    C23  C24  N4   C26   171.86  30.0  3
 396  Var_07    C18  C20  C22  N3     52.61  30.0  2
 396  Var_08    H21  C21  N2   C16    71.44  30.0  2
 396  Var_09    N3   C23  C24  N4   -177.21  30.0  3
 396  Var_10    C22  N3   C23  C24   171.76  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
 396  plan-1  C2   0.020
 396  plan-1  C7   0.020
 396  plan-1  C12  0.020
 396  plan-1  C11  0.020
 396  plan-1  C10  0.020
 396  plan-1  C9   0.020
 396  plan-1  C8   0.020
 396  plan-1  CL5  0.020
 396  plan-1  H12  0.020
 396  plan-1  H11  0.020
 396  plan-1  H10  0.020
 396  plan-1  H9   0.020
 396  plan-2  C22  0.020
 396  plan-2  C20  0.020
 396  plan-2  C18  0.020
 396  plan-2  C19  0.020
 396  plan-2  O3   0.020
 396  plan-2  C17  0.020
 396  plan-2  C15  0.020
 396  plan-2  C16  0.020
 396  plan-2  N2   0.020
 396  plan-2  C21  0.020
 396  plan-2  C14  0.020
 396  plan-2  C1   0.020
 396  plan-2  C13  0.020
 396  plan-2  C4   0.020
 396  plan-2  C5   0.020
 396  plan-2  O1   0.020
 396  plan-2  N1   0.020
 396  plan-2  C6   0.020
 396  plan-2  O2   0.020
 396  plan-2  C3   0.020
 396  plan-2  C2   0.020
 396  plan-2  C7   0.020
 396  plan-2  H18  0.020
 396  plan-2  H17  0.020
 396  plan-2  H1   0.020
 396  plan-2  HN1  0.020
 396  plan-3  C23  0.020
 396  plan-3  N3   0.020
 396  plan-3  C22  0.020
 396  plan-3  O4   0.020
 396  plan-3  C20  0.020
 396  plan-3  HN3  0.020

