# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:31:48 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=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
 9NS  9NS  '(2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  67  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9NS
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
 9NS  C1    C  CR16   0  -0.257  -5.7027   2.6498  -2.2390
 9NS  C2    C  CR16   0  -0.242  -6.1661   1.3587  -2.4466
 9NS  C3    C  CR15   0  -0.340   0.5803   3.9600   2.8488
 9NS  C4    C  CR16   0  -0.264  -4.3934   2.8450  -1.8357
 9NS  C5    C  CR16   0  -0.292  -5.3185   0.2863  -2.2239
 9NS  C6    C  CR16   0  -0.323  -0.1369  -2.2959  -1.4880
 9NS  C7    C  CR16   0  -0.376   1.2205  -2.0984  -1.6791
 9NS  C8    C  CR15   0  -0.367   0.5402   2.6263   2.3382
 9NS  C9    C  CR15   0  -0.014   0.1620   4.7557   1.8373
 9NS  C10   C  CR6    0  -0.056  -3.5392   1.7678  -1.5937
 9NS  C11   C  CR6    0  -0.198   0.0801  -1.7611   0.8455
 9NS  C12   C  CR6    0   0.102  -4.0073   0.4613  -1.7802
 9NS  C13   C  CR6    0   0.103  -0.7218  -2.1333  -0.2347
 9NS  C14   C  CR6    0   0.305   2.0216  -1.7295  -0.6064
 9NS  C15   C  CR6    0   0.299   1.4423  -1.5641   0.6528
 9NS  C16   C  CR5    0   0.359   0.1057   2.7182   1.0573
 9NS  C18   C  C1     0  -0.137  -4.1525  -1.1898   2.0333
 9NS  C19   C  C      0   0.458  -2.1237   2.1370  -1.2537
 9NS  C21   C  C      0   0.416   7.6683  -1.1626  -1.4009
 9NS  C22   C  CH2    0  -0.192   3.4274  -0.5951   1.3788
 9NS  C23   C  CH1    0  -0.006   4.1570  -1.4312   0.3471
 9NS  C24   C  CH2    0  -0.388  -3.1714  -0.7732  -1.5564
 9NS  C25   C  CH2    0  -0.408  -2.1974  -2.3488  -0.0410
 9NS  C26   C  CH2    0  -0.418  -0.1078   1.6769   0.0166
 9NS  C27   C  CH2    0  -0.344  -4.2803  -1.3080   0.5450
 9NS  C29   C  CH2    0  -0.444   5.4885  -0.8277  -0.0517
 9NS  N30   N  NH1    0  -0.637  -1.4961   1.4237  -0.3122
 9NS  N31   N  NT     0  -0.418  -3.0031  -1.1255  -0.1469
 9NS  O32   O  OC    -1  -0.552  -0.7373  -0.3855   2.5672
 9NS  O33   O  OC    -1  -0.631   8.3259  -1.8764  -2.1870
 9NS  O34   O  O      0  -0.493  -1.6016   3.0891  -1.8242
 9NS  O35   O  O      0  -0.608  -0.6807  -2.5923   2.9086
 9NS  O36   O  O      0  -0.607   8.0364  -0.0821  -0.9003
 9NS  O37   O  O      0  -0.404  -0.1238   4.0149   0.7465
 9NS  O38   O  O2     0  -0.476   2.1923  -1.1941   1.7248
 9NS  O39   O  O2     0  -0.489   3.3446  -1.5444  -0.8205
 9NS  H1    H  HCR6   0   0.259  -6.3503   3.5005  -2.4053
 9NS  H2    H  HCR6   0   0.261  -7.1799   1.1851  -2.7829
 9NS  H4    H  HCR6   0   0.258  -4.0238   3.8531  -1.7043
 9NS  H5    H  HCR6   0   0.259  -5.6807  -0.7200  -2.3976
 9NS  H3    H  HCR5   0   0.257   0.8763   4.2797   3.8348
 9NS  H8    H  HCR5   0   0.257   0.7789   1.7076   2.8474
 9NS  H9    H  HCR5   0   0.273   0.0244   5.8214   1.7488
 9NS  H6    H  HCR6   0   0.245  -0.7477  -2.5985  -2.3308
 9NS  H7    H  HCR6   0   0.255   1.6686  -2.2333  -2.6558
 9NS  H241  H  HCH2   0   0.234  -3.6281  -1.6051  -2.1150
 9NS  H242  H  HCH2   0   0.270  -2.1751  -0.6333  -1.9823
 9NS  H251  H  HCH2   0   0.229  -2.5604  -3.1005  -0.7597
 9NS  H252  H  HCH2   0   0.260  -2.3557  -2.7782   0.9465
 9NS  H261  H  HCH2   0   0.252   0.4402   1.9296  -0.8932
 9NS  H262  H  HCH2   0   0.306   0.3044   0.7504   0.4004
 9NS  H171  H  H      0   0.230  -5.7236   0.1902   2.3325
 9NS  H172  H  H      0   0.235  -4.8478  -0.3812   3.8498
 9NS  H18   H  H      0   0.244  -3.3895  -1.7836   2.5254
 9NS  H271  H  HCH2   0   0.217  -4.7254  -2.2818   0.2812
 9NS  H272  H  HCH2   0   0.257  -4.9878  -0.5514   0.2077
 9NS  H30   H  HNH1   0   0.423  -1.9465   0.6102   0.1116
 9NS  H281  H  HCH2   0   0.231   5.7030  -1.8256  -1.9560
 9NS  H282  H  HCH2   0   0.222   6.3863  -2.6983  -0.6160
 9NS  H221  H  HCH2   0   0.254   4.0156  -0.5250   2.2931
 9NS  H222  H  HCH2   0   0.225   3.2640   0.4215   0.9979
 9NS  H23   H  HCH1   0   0.234   4.3183  -2.4364   0.7622
 9NS  H291  H  HCH2   0   0.222   5.3239   0.1727  -0.4619
 9NS  H292  H  HCH2   0   0.227   6.0717  -0.6917   0.8623
 9NS  C17   C  C2     0  -0.545  -4.9454  -0.4235   2.7727
 9NS  C28   C  CH2    0  -0.588   6.2702  -1.6900  -1.0303
 9NS  C20   C  C      0   0.376  -0.4970  -1.5566   2.2393

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
 9NS  C1   C2    aromatic  1.387  0.020  1.387
 9NS  C1   C4    aromatic  1.384  0.020  1.384
 9NS  C2   C5    aromatic  1.385  0.020  1.385
 9NS  C3   C8    aromatic  1.429  0.020  1.429
 9NS  C3   C9    aromatic  1.353  0.020  1.353
 9NS  C4   C10   aromatic  1.396  0.020  1.396
 9NS  C5   C12   aromatic  1.395  0.020  1.395
 9NS  C6   C7    aromatic  1.385  0.020  1.385
 9NS  C6   C13   aromatic  1.393  0.020  1.393
 9NS  C7   C14   aromatic  1.389  0.020  1.389
 9NS  C8   C16   aromatic  1.356  0.020  1.356
 9NS  C9   O37   aromatic  1.349  0.020  1.349
 9NS  C10  C12   aromatic  1.400  0.020  1.400
 9NS  C10  C19   single    1.502  0.020  1.502
 9NS  C11  C13   aromatic  1.396  0.020  1.396
 9NS  C11  C15   aromatic  1.390  0.020  1.390
 9NS  C11  C20   single    1.522  0.020  1.522
 9NS  C12  C24   single    1.508  0.020  1.508
 9NS  C13  C25   single    1.504  0.020  1.504
 9NS  C14  C15   aromatic  1.396  0.020  1.396
 9NS  C14  O39   single    1.353  0.020  1.353
 9NS  C15  O38   single    1.360  0.020  1.360
 9NS  C16  C26   single    1.488  0.020  1.488
 9NS  C16  O37   aromatic  1.353  0.020  1.353
 9NS  C17  C18   double    1.328  0.020  1.328
 9NS  C18  C27   single    1.498  0.020  1.498
 9NS  C19  N30   single    1.338  0.020  1.338
 9NS  C19  O34   double    1.227  0.020  1.227
 9NS  C20  O32   deloc     1.240  0.020  1.240
 9NS  C20  O35   deloc     1.247  0.020  1.247
 9NS  C21  C28   single    1.540  0.020  1.540
 9NS  C21  O33   deloc     1.249  0.020  1.249
 9NS  C21  O36   deloc     1.246  0.020  1.246
 9NS  C22  C23   single    1.515  0.020  1.515
 9NS  C22  O38   single    1.416  0.020  1.416
 9NS  C23  C29   single    1.515  0.020  1.515
 9NS  C23  O39   single    1.427  0.020  1.427
 9NS  C24  N31   single    1.463  0.020  1.463
 9NS  C25  N31   single    1.469  0.020  1.469
 9NS  C26  N30   single    1.449  0.020  1.449
 9NS  C27  N31   single    1.464  0.020  1.464
 9NS  C28  C29   single    1.521  0.020  1.521
 9NS  C9   H9    single    0.930  0.020  1.080
 9NS  C1   H1    single    0.930  0.020  1.080
 9NS  C2   H2    single    0.930  0.020  1.080
 9NS  C4   H4    single    0.930  0.020  1.080
 9NS  C5   H5    single    0.930  0.020  1.080
 9NS  C3   H3    single    0.930  0.020  1.080
 9NS  C8   H8    single    0.930  0.020  1.080
 9NS  C6   H6    single    0.930  0.020  1.080
 9NS  C7   H7    single    0.930  0.020  1.080
 9NS  C24  H241  single    0.970  0.020  1.090
 9NS  C24  H242  single    0.970  0.020  1.090
 9NS  C25  H251  single    0.970  0.020  1.090
 9NS  C25  H252  single    0.970  0.020  1.090
 9NS  C26  H261  single    0.970  0.020  1.090
 9NS  C26  H262  single    0.970  0.020  1.090
 9NS  C17  H171  single    0.930  0.020  1.080
 9NS  C17  H172  single    0.930  0.020  1.080
 9NS  C18  H18   single    0.930  0.020  1.080
 9NS  C27  H271  single    0.970  0.020  1.090
 9NS  C27  H272  single    0.970  0.020  1.090
 9NS  N30  H30   single    0.860  0.020  1.020
 9NS  C28  H281  single    0.970  0.020  1.090
 9NS  C28  H282  single    0.970  0.020  1.090
 9NS  C22  H221  single    0.970  0.020  1.090
 9NS  C22  H222  single    0.970  0.020  1.090
 9NS  C23  H23   single    0.970  0.020  1.090
 9NS  C29  H291  single    0.970  0.020  1.090
 9NS  C29  H292  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
 9NS  H1    C1   C4    120.01  3.000
 9NS  H1    C1   C2    120.58  3.000
 9NS  C4    C1   C2    119.40  3.000
 9NS  H2    C2   C5    119.94  3.000
 9NS  H2    C2   C1    120.58  3.000
 9NS  C5    C2   C1    119.48  3.000
 9NS  H3    C3   C9    126.45  3.000
 9NS  H3    C3   C8    127.69  3.000
 9NS  C9    C3   C8    105.85  3.000
 9NS  H4    C4   C10   119.28  3.000
 9NS  H4    C4   C1    119.35  3.000
 9NS  C10   C4   C1    121.38  3.000
 9NS  H5    C5   C12   118.79  3.000
 9NS  H5    C5   C2    119.27  3.000
 9NS  C12   C5   C2    121.95  3.000
 9NS  H6    C6   C13   119.71  3.000
 9NS  H6    C6   C7    119.00  3.000
 9NS  C13   C6   C7    121.28  3.000
 9NS  H7    C7   C14   119.41  3.000
 9NS  H7    C7   C6    120.81  3.000
 9NS  C14   C7   C6    119.78  3.000
 9NS  H8    C8   C16   125.13  3.000
 9NS  H8    C8   C3    128.39  3.000
 9NS  C16   C8   C3    106.46  3.000
 9NS  H9    C9   O37   116.70  3.000
 9NS  H9    C9   C3    133.00  3.000
 9NS  O37   C9   C3    110.30  3.000
 9NS  C19   C10  C12   125.07  3.000
 9NS  C19   C10  C4    115.23  3.000
 9NS  C12   C10  C4    119.49  3.000
 9NS  C20   C11  C15   118.65  3.000
 9NS  C20   C11  C13   121.78  3.000
 9NS  C15   C11  C13   119.57  3.000
 9NS  C24   C12  C10   123.98  3.000
 9NS  C24   C12  C5    117.75  3.000
 9NS  C10   C12  C5    118.26  3.000
 9NS  C25   C13  C11   120.15  3.000
 9NS  C25   C13  C6    120.75  3.000
 9NS  C11   C13  C6    119.10  3.000
 9NS  O39   C14  C15   122.17  3.000
 9NS  O39   C14  C7    118.57  3.000
 9NS  C15   C14  C7    119.26  3.000
 9NS  O38   C15  C14   120.97  3.000
 9NS  O38   C15  C11   118.03  3.000
 9NS  C14   C15  C11   121.00  3.000
 9NS  O37   C16  C26   119.06  3.000
 9NS  O37   C16  C8    109.66  3.000
 9NS  C26   C16  C8    131.27  3.000
 9NS  H18   C18  C27   117.86  3.000
 9NS  H18   C18  C17   118.91  3.000
 9NS  C27   C18  C17   123.21  3.000
 9NS  O34   C19  N30   122.79  3.000
 9NS  O34   C19  C10   119.12  3.000
 9NS  N30   C19  C10   118.06  3.000
 9NS  O36   C21  O33   126.35  3.000
 9NS  O36   C21  C28   117.93  3.000
 9NS  O33   C21  C28   115.72  3.000
 9NS  H222  C22  H221  108.18  3.000
 9NS  H222  C22  O38   110.29  3.000
 9NS  H221  C22  O38   107.05  3.000
 9NS  H222  C22  C23   110.27  3.000
 9NS  H221  C22  C23   110.30  3.000
 9NS  O38   C22  C23   110.67  3.000
 9NS  H23   C23  O39   108.66  3.000
 9NS  H23   C23  C29   109.55  3.000
 9NS  O39   C23  C29   108.46  3.000
 9NS  H23   C23  C22   108.54  3.000
 9NS  O39   C23  C22   109.07  3.000
 9NS  C29   C23  C22   112.49  3.000
 9NS  H242  C24  H241  106.10  3.000
 9NS  H242  C24  N31   107.55  3.000
 9NS  H241  C24  N31   110.77  3.000
 9NS  H242  C24  C12   110.05  3.000
 9NS  H241  C24  C12   108.26  3.000
 9NS  N31   C24  C12   113.84  3.000
 9NS  H252  C25  H251  105.95  3.000
 9NS  H252  C25  N31   108.32  3.000
 9NS  H251  C25  N31   109.92  3.000
 9NS  H252  C25  C13   108.42  3.000
 9NS  H251  C25  C13   109.70  3.000
 9NS  N31   C25  C13   114.19  3.000
 9NS  H262  C26  H261  107.57  3.000
 9NS  H262  C26  N30   107.17  3.000
 9NS  H261  C26  N30   109.41  3.000
 9NS  H262  C26  C16   107.21  3.000
 9NS  H261  C26  C16   110.43  3.000
 9NS  N30   C26  C16   114.75  3.000
 9NS  H272  C27  H271  106.09  3.000
 9NS  H272  C27  N31   109.49  3.000
 9NS  H271  C27  N31   110.43  3.000
 9NS  H272  C27  C18   107.94  3.000
 9NS  H271  C27  C18   109.98  3.000
 9NS  N31   C27  C18   112.65  3.000
 9NS  H292  C29  H291  106.27  3.000
 9NS  H292  C29  C28   109.54  3.000
 9NS  H291  C29  C28   110.77  3.000
 9NS  H292  C29  C23   107.37  3.000
 9NS  H291  C29  C23   109.31  3.000
 9NS  C28   C29  C23   113.28  3.000
 9NS  H30   N30  C26   117.86  3.000
 9NS  H30   N30  C19   120.64  3.000
 9NS  C26   N30  C19   121.07  3.000
 9NS  C27   N31  C25   109.92  3.000
 9NS  C27   N31  C24   112.65  3.000
 9NS  C25   N31  C24   109.46  3.000
 9NS  C16   O37  C9    107.73  3.000
 9NS  C22   O38  C15   113.81  3.000
 9NS  C23   O39  C14   115.99  3.000
 9NS  H172  C17  H171  116.52  3.000
 9NS  H172  C17  C18   121.53  3.000
 9NS  H171  C17  C18   121.95  3.000
 9NS  H282  C28  H281  105.11  3.000
 9NS  H282  C28  C29   109.44  3.000
 9NS  H281  C28  C29   110.38  3.000
 9NS  H282  C28  C21   108.05  3.000
 9NS  H281  C28  C21   108.03  3.000
 9NS  C29   C28  C21   115.31  3.000
 9NS  O35   C20  O32   127.90  3.000
 9NS  O35   C20  C11   115.84  3.000
 9NS  O32   C20  C11   116.26  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
 9NS  CONST_01  C12   C5   C2   C1      0.00   0.0  0
 9NS  CONST_02  C12   C10  C4   C1      0.00   0.0  0
 9NS  CONST_03  C10   C4   C1   C2      0.00   0.0  0
 9NS  CONST_04  C10   C12  C5   C2      0.00   0.0  0
 9NS  CONST_05  O37   C16  C8   C3      0.00   0.0  0
 9NS  CONST_06  C16   O37  C9   C3      0.00   0.0  0
 9NS  CONST_07  C5    C2   C1   C4      0.00   0.0  0
 9NS  CONST_08  C5    C12  C10  C4      0.00   0.0  0
 9NS  CONST_09  C15   C14  C7   C6      0.00   0.0  0
 9NS  CONST_10  C15   C11  C13  C6      0.00   0.0  0
 9NS  CONST_11  C11   C13  C6   C7      0.00   0.0  0
 9NS  CONST_12  C11   C15  C14  C7      0.00   0.0  0
 9NS  CONST_13  O37   C9   C3   C8      0.00   0.0  0
 9NS  CONST_14  C9    O37  C16  C8      0.00   0.0  0
 9NS  CONST_15  C16   C8   C3   C9      0.00   0.0  0
 9NS  CONST_16  C14   C7   C6   C13     0.00   0.0  0
 9NS  CONST_17  C14   C15  C11  C13     0.00   0.0  0
 9NS  CONST_18  C19   C10  C4   C1    180.00   0.0  0
 9NS  CONST_19  C24   C12  C5   C2    180.00   0.0  0
 9NS  CONST_20  C26   C16  C8   C3    180.00   0.0  0
 9NS  CONST_21  C24   C12  C10  C4    180.00   0.0  0
 9NS  CONST_22  C19   C10  C12  C5    180.00   0.0  0
 9NS  CONST_23  C20   C11  C13  C6    180.00   0.0  0
 9NS  CONST_24  C25   C13  C6   C7    180.00   0.0  0
 9NS  CONST_25  C26   C16  O37  C9    180.00   0.0  0
 9NS  CONST_26  C20   C11  C15  C14   180.00   0.0  0
 9NS  CONST_27  C25   C13  C11  C15   180.00   0.0  0
 9NS  CONST_28  O38   C15  C11  C20     0.00   0.0  0
 9NS  CONST_29  H5    C5   C2   C1    180.00   0.0  0
 9NS  CONST_30  H4    C4   C1   C2    180.00   0.0  0
 9NS  CONST_31  H2    C2   C1   C4    180.00   0.0  0
 9NS  CONST_32  H1    C1   C2   C5    180.00   0.0  0
 9NS  CONST_33  H9    C9   C3   C8    180.00   0.0  0
 9NS  CONST_34  H8    C8   C3   C9    180.00   0.0  0
 9NS  CONST_35  H6    C6   C13  C11   180.00   0.0  0
 9NS  CONST_36  H7    C7   C6   C13   180.00   0.0  0
 9NS  CONST_37  H3    C3   C8   C16   180.00   0.0  0
 9NS  CONST_38  C26   N30  C19  C10   180.00   0.0  0
 9NS  CONST_39  H30   N30  C19  C10     0.00   0.0  0
 9NS  CONST_40  O34   C19  N30  C26     0.00   0.0  0
 9NS  Var_01    C23   C22  O38  C15   -48.79  30.0  1
 9NS  Var_02    N30   C19  C10  C4    140.98  30.0  2
 9NS  Var_03    N31   C24  C12  C5   -104.03  30.0  2
 9NS  Var_04    N31   C25  C13  C6    -93.90  30.0  2
 9NS  Var_05    N30   C26  C16  C8    110.00  30.0  2
 9NS  Var_06    O32   C20  C11  C13   -98.46  30.0  2
 9NS  Var_07    C25   N31  C24  C12   179.02  30.0  3
 9NS  Var_08    C24   N31  C25  C13    77.77  30.0  3
 9NS  Var_09    C19   N30  C26  C16    87.83  30.0  3
 9NS  Var_10    C23   C29  C28  C21  -176.43  30.0  3
 9NS  Var_11    N31   C27  C18  C17   130.49  30.0  3
 9NS  Var_12    O33   C21  C28  C29   178.86  30.0  3
 9NS  Var_13    H171  C17  C18  C27    -1.76   0.0  2

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
 9NS  chir_01  C23  C22  C29  O39  positiv

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
 9NS  plan-1  C3    0.020
 9NS  plan-1  C8    0.020
 9NS  plan-1  C9    0.020
 9NS  plan-1  C16   0.020
 9NS  plan-1  C26   0.020
 9NS  plan-1  O37   0.020
 9NS  plan-1  H3    0.020
 9NS  plan-1  H8    0.020
 9NS  plan-1  H9    0.020
 9NS  plan-2  C1    0.020
 9NS  plan-2  C2    0.020
 9NS  plan-2  C4    0.020
 9NS  plan-2  C5    0.020
 9NS  plan-2  C10   0.020
 9NS  plan-2  C12   0.020
 9NS  plan-2  C19   0.020
 9NS  plan-2  C24   0.020
 9NS  plan-2  H1    0.020
 9NS  plan-2  H2    0.020
 9NS  plan-2  H4    0.020
 9NS  plan-2  H5    0.020
 9NS  plan-3  C6    0.020
 9NS  plan-3  C7    0.020
 9NS  plan-3  C11   0.020
 9NS  plan-3  C13   0.020
 9NS  plan-3  C14   0.020
 9NS  plan-3  C15   0.020
 9NS  plan-3  C25   0.020
 9NS  plan-3  O38   0.020
 9NS  plan-3  O39   0.020
 9NS  plan-3  H6    0.020
 9NS  plan-3  H7    0.020
 9NS  plan-3  C20   0.020
 9NS  plan-4  C10   0.020
 9NS  plan-4  C19   0.020
 9NS  plan-4  C26   0.020
 9NS  plan-4  N30   0.020
 9NS  plan-4  O34   0.020
 9NS  plan-4  H30   0.020
 9NS  plan-5  C21   0.020
 9NS  plan-5  O33   0.020
 9NS  plan-5  O36   0.020
 9NS  plan-5  C28   0.020
 9NS  plan-6  C11   0.020
 9NS  plan-6  O32   0.020
 9NS  plan-6  O35   0.020
 9NS  plan-6  C20   0.020
 9NS  plan-7  C18   0.020
 9NS  plan-7  C27   0.020
 9NS  plan-7  H171  0.020
 9NS  plan-7  H172  0.020
 9NS  plan-7  H18   0.020
 9NS  plan-7  C17   0.020

