# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 11:18:29 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2S,3S)-1-(4-methoxyphenyl)-3-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-4-oxoazetidine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(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
 REW  REW  '(2S,3S)-1-(4-methoxyphenyl)-3-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-4-oxoazetidine-2-carboxylic acid'  ligand  66  38  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_REW
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
 REW  C13   C  CH2   0  -0.561    4.4131  -1.6828  -0.7969
 REW  C18   C  CR16  0  -0.230    0.2091  -0.2561   2.7714
 REW  C17   C  CR16  0  -0.396    1.3250  -0.5237   1.9866
 REW  C16   C  CR6   0   0.406    1.1701  -1.2672   0.8193
 REW  C19   C  CR16  0  -0.320   -1.0484  -0.7094   2.4104
 REW  C20   C  CR6   0   0.157   -1.2070  -1.4514   1.2413
 REW  C21   C  CR16  0  -0.407   -0.0968  -1.7254   0.4561
 REW  C22   C  CH2   0  -0.542   -2.5655  -1.9333   0.8077
 REW  C23   C  C     0  -0.428   -3.1658  -1.0156  -0.2516
 REW  C24   C  C     0  -0.161   -4.6350  -1.2590  -0.7232
 REW  C11   C  CR16  0  -0.240   10.4158   2.4055  -0.1546
 REW  C12   C  CR16  0  -0.291    9.6287   1.2638  -0.1582
 REW  C33   C  CR16  0  -0.297   -6.2985   1.9907   0.3941
 REW  C36   C  C     0   0.542   -5.3647  -2.3784  -0.0220
 REW  O37   O  OH1   0  -0.584   -5.1634  -3.5286  -0.6423
 REW  N25   N  N     0  -0.556   -4.9540   0.0542  -0.2056
 REW  C28   C  CR6   0   0.344   -6.1419   0.7796  -0.2835
 REW  C32   C  CR16  0  -0.331   -7.4838   2.6925   0.2940
 REW  C31   C  CR6   0   0.373   -8.5427   2.2085  -0.4765
 REW  O34   O  O2    0  -0.472   -9.6587   2.9635  -0.5069
 REW  C35   C  CH3   0  -0.436  -10.7442   2.5261  -1.2988
 REW  C30   C  CR16  0  -0.373   -8.3866   1.0013  -1.1501
 REW  C29   C  CR16  0  -0.310   -7.1932   0.2976  -1.0513
 REW  C26   C  C     0   0.558   -3.6898   0.3347   0.2199
 REW  O27   O  O     0  -0.434   -3.2162   1.3057   0.7538
 REW  O15   O  O2    0  -0.480    2.1782  -1.5932  -0.0146
 REW  C14   C  CH2   0  -0.165    3.4929  -1.1722   0.3001
 REW  C3    C  CR5   0   0.102    5.8079  -1.2099  -0.5841
 REW  N4    N  N     0  -0.443    6.1424   0.1242  -0.6957
 REW  C5    C  CR5   0   0.500    7.4044   0.1823  -0.4363
 REW  O6    O  O     0  -0.433    7.9378  -1.0145  -0.1585
 REW  C2    C  CR5   0   0.295    6.9175  -1.9100  -0.2485
 REW  C1    C  CH3   0  -0.756    7.2077  -3.3334   0.0203
 REW  C7    C  CR6   0  -0.023    8.2615   1.3586  -0.4217
 REW  C10   C  CR16  0  -0.255    9.8518   3.6480  -0.4108
 REW  C9    C  CR16  0  -0.239    8.4902   3.7457  -0.6732
 REW  C8    C  CR16  0  -0.283    7.6985   2.6100  -0.6792
 REW  H131  H  HCH2  0   0.257    4.3864  -2.7739  -0.8210
 REW  H132  H  HCH2  0   0.261    4.0529  -1.3287  -1.7665
 REW  H18   H  HCR6  0   0.258    0.3340   0.3192   3.6798
 REW  H17   H  HCR6  0   0.278    2.2909  -0.1522   2.2995
 REW  H19   H  HCR6  0   0.243   -1.9049  -0.4899   3.0350
 REW  H21   H  HCR6  0   0.255   -0.2036  -2.3075  -0.4531
 REW  H221  H  HCH2  0   0.276   -2.4832  -2.9398   0.3915
 REW  H222  H  HCH2  0   0.264   -3.2289  -1.9944   1.6728
 REW  H23   H  H     0   0.320   -2.4891  -0.9219  -1.1029
 REW  H24   H  H     0   0.317   -4.7315  -1.3504  -1.8080
 REW  H11   H  HCR6  0   0.264   11.4752   2.3219   0.0487
 REW  H12   H  HCR6  0   0.259   10.0872   0.3050   0.0446
 REW  HO37  H  HOH1  0   0.490   -5.6083  -4.2517  -0.1738
 REW  H32   H  HCR6  0   0.268   -7.5955   3.6299   0.8242
 REW  H351  H  HCH3  0   0.227  -11.1258   1.5548  -0.9728
 REW  H352  H  HCH3  0   0.260  -11.5311   3.2668  -1.1816
 REW  H353  H  HCH3  0   0.228  -10.4776   2.4616  -2.3572
 REW  H30   H  HCR6  0   0.284   -9.1765   0.5848  -1.7595
 REW  H29   H  HCR6  0   0.275   -7.0988  -0.6327  -1.5971
 REW  H141  H  HCH2  0   0.230    3.8078  -1.5722   1.2705
 REW  H142  H  HCH2  0   0.230    3.5455  -0.0795   0.3569
 REW  H11A  H  HCH3  0   0.262    7.9823  -3.7196  -0.6440
 REW  H12A  H  HCH3  0   0.262    7.5416  -3.4891   1.0476
 REW  H13   H  HCH3  0   0.259    6.3105  -3.9296  -0.1308
 REW  H10   H  HCR6  0   0.263   10.4701   4.5360  -0.4048
 REW  H9    H  HCR6  0   0.263    8.0437   4.7105  -0.8743
 REW  H8    H  HCR6  0   0.259    6.6384   2.6892  -0.8812
 REW  O38   O  O     0  -0.419   -6.0198  -2.2392   0.9767
 REW  H33   H  HCR6  0   0.276   -5.5012   2.3900   1.0036

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
 REW  C18  C19   aromatic  1.385  0.020  1.385
 REW  C18  C17   aromatic  1.390  0.020  1.390
 REW  C19  C20   aromatic  1.394  0.020  1.394
 REW  C17  C16   aromatic  1.393  0.020  1.393
 REW  C20  C22   single    1.505  0.020  1.505
 REW  C20  C21   aromatic  1.387  0.020  1.387
 REW  C22  C23   single    1.525  0.020  1.525
 REW  C16  C21   aromatic  1.395  0.020  1.395
 REW  C16  O15   single    1.348  0.020  1.348
 REW  O15  C14   single    1.416  0.020  1.416
 REW  C13  C14   single    1.520  0.020  1.520
 REW  C13  C3    single    1.488  0.020  1.488
 REW  O38  C36   double    1.203  0.020  1.203
 REW  O27  C26   double    1.205  0.020  1.205
 REW  C23  C26   single    1.523  0.020  1.523
 REW  C23  C24   single    1.562  0.020  1.562
 REW  C1   C2    single    1.477  0.020  1.477
 REW  C36  O37   single    1.322  0.020  1.322
 REW  C36  C24   single    1.509  0.020  1.509
 REW  C26  N25   single    1.363  0.020  1.363
 REW  C3   C2    aromatic  1.354  0.020  1.354
 REW  C3   N4    aromatic  1.380  0.020  1.380
 REW  C2   O6    aromatic  1.361  0.020  1.361
 REW  C24  N25   single    1.447  0.020  1.447
 REW  N25  C28   single    1.394  0.020  1.394
 REW  C33  C28   aromatic  1.397  0.020  1.397
 REW  C33  C32   aromatic  1.381  0.020  1.381
 REW  C28  C29   aromatic  1.388  0.020  1.388
 REW  N4   C5    aromatic  1.290  0.020  1.290
 REW  O6   C5    aromatic  1.339  0.020  1.339
 REW  C32  C31   aromatic  1.396  0.020  1.396
 REW  C29  C30   aromatic  1.389  0.020  1.389
 REW  C5   C7    single    1.455  0.020  1.455
 REW  C31  C30   aromatic  1.391  0.020  1.391
 REW  C31  O34   single    1.348  0.020  1.348
 REW  C7   C12   aromatic  1.396  0.020  1.396
 REW  C7   C8    aromatic  1.396  0.020  1.396
 REW  O34  C35   single    1.413  0.020  1.413
 REW  C12  C11   aromatic  1.387  0.020  1.387
 REW  C8   C9    aromatic  1.384  0.020  1.384
 REW  C11  C10   aromatic  1.388  0.020  1.388
 REW  C9   C10   aromatic  1.390  0.020  1.390
 REW  C13  H131  single    0.970  0.020  1.090
 REW  C13  H132  single    0.970  0.020  1.090
 REW  C18  H18   single    0.930  0.020  1.080
 REW  C17  H17   single    0.930  0.020  1.080
 REW  C19  H19   single    0.930  0.020  1.080
 REW  C21  H21   single    0.930  0.020  1.080
 REW  C22  H221  single    0.970  0.020  1.090
 REW  C22  H222  single    0.970  0.020  1.090
 REW  C23  H23   single    0.970  0.020  1.090
 REW  C24  H24   single    0.970  0.020  1.090
 REW  C11  H11   single    0.930  0.020  1.080
 REW  C12  H12   single    0.930  0.020  1.080
 REW  C33  H33   single    0.930  0.020  1.080
 REW  O37  HO37  single    0.850  0.020  0.980
 REW  C32  H32   single    0.930  0.020  1.080
 REW  C35  H351  single    0.970  0.020  1.090
 REW  C35  H352  single    0.970  0.020  1.090
 REW  C35  H353  single    0.970  0.020  1.090
 REW  C30  H30   single    0.930  0.020  1.080
 REW  C29  H29   single    0.930  0.020  1.080
 REW  C14  H141  single    0.970  0.020  1.090
 REW  C14  H142  single    0.970  0.020  1.090
 REW  C1   H11A  single    0.970  0.020  1.090
 REW  C1   H12A  single    0.970  0.020  1.090
 REW  C1   H13   single    0.970  0.020  1.090
 REW  C10  H10   single    0.930  0.020  1.080
 REW  C9   H9    single    0.930  0.020  1.080
 REW  C8   H8    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
 REW  H132  C13  H131  107.22  3.000
 REW  H132  C13  C3    109.43  3.000
 REW  H131  C13  C3    110.10  3.000
 REW  H132  C13  C14   109.37  3.000
 REW  H131  C13  C14   109.68  3.000
 REW  C3    C13  C14   110.94  3.000
 REW  H18   C18  C19   119.84  3.000
 REW  H18   C18  C17   118.91  3.000
 REW  C19   C18  C17   121.25  3.000
 REW  H17   C17  C16   121.70  3.000
 REW  H17   C17  C18   119.18  3.000
 REW  C16   C17  C18   119.12  3.000
 REW  O15   C16  C21   116.00  3.000
 REW  O15   C16  C17   124.36  3.000
 REW  C21   C16  C17   119.64  3.000
 REW  H19   C19  C20   120.13  3.000
 REW  H19   C19  C18   120.12  3.000
 REW  C20   C19  C18   119.76  3.000
 REW  C22   C20  C21   119.74  3.000
 REW  C21   C20  C19   119.27  3.000
 REW  C22   C20  C19   120.98  3.000
 REW  H21   C21  C20   120.11  3.000
 REW  H21   C21  C16   118.93  3.000
 REW  C20   C21  C16   120.96  3.000
 REW  H222  C22  H221  107.23  3.000
 REW  H222  C22  C23   110.18  3.000
 REW  H221  C22  C23   108.64  3.000
 REW  H222  C22  C20   109.75  3.000
 REW  H221  C22  C20   109.68  3.000
 REW  C23   C22  C20   111.27  3.000
 REW  H23   C23  C26   112.25  3.000
 REW  H23   C23  C24   111.16  3.000
 REW  C26   C23  C24    84.73  3.000
 REW  H23   C23  C22   110.46  3.000
 REW  C24   C23  C22   119.10  3.000
 REW  C26   C23  C22   117.00  3.000
 REW  H24   C24  N25   114.29  3.000
 REW  H24   C24  C36   110.89  3.000
 REW  N25   C24  C36   113.60  3.000
 REW  H24   C24  C23   113.31  3.000
 REW  N25   C24  C23    87.59  3.000
 REW  C36   C24  C23   115.47  3.000
 REW  H11   C11  C10   120.10  3.000
 REW  H11   C11  C12   119.52  3.000
 REW  C10   C11  C12   120.38  3.000
 REW  H12   C12  C7    120.71  3.000
 REW  H12   C12  C11   119.25  3.000
 REW  C7    C12  C11   120.04  3.000
 REW  H33   C33  C32   119.11  3.000
 REW  H33   C33  C28   120.77  3.000
 REW  C32   C33  C28   120.12  3.000
 REW  O37   C36  O38   124.98  3.000
 REW  O37   C36  C24   110.71  3.000
 REW  O38   C36  C24   124.30  3.000
 REW  HO37  O37  C36   110.62  3.000
 REW  C26   N25  C28   134.48  3.000
 REW  C28   N25  C24   129.79  3.000
 REW  C26   N25  C24    95.39  3.000
 REW  C29   C28  N25   119.71  3.000
 REW  C29   C28  C33   118.98  3.000
 REW  N25   C28  C33   121.31  3.000
 REW  H32   C32  C31   119.48  3.000
 REW  H32   C32  C33   119.54  3.000
 REW  C31   C32  C33   120.98  3.000
 REW  C30   C31  O34   124.62  3.000
 REW  O34   C31  C32   116.50  3.000
 REW  C30   C31  C32   118.88  3.000
 REW  C35   O34  C31   118.38  3.000
 REW  H353  C35  H352  108.73  3.000
 REW  H353  C35  H351  108.75  3.000
 REW  H352  C35  H351  108.69  3.000
 REW  H353  C35  O34   111.93  3.000
 REW  H352  C35  O34   106.55  3.000
 REW  H351  C35  O34   112.08  3.000
 REW  H30   C30  C29   118.21  3.000
 REW  H30   C30  C31   121.69  3.000
 REW  C29   C30  C31   120.10  3.000
 REW  H29   C29  C30   118.31  3.000
 REW  H29   C29  C28   120.74  3.000
 REW  C30   C29  C28   120.94  3.000
 REW  O27   C26  N25   131.96  3.000
 REW  N25   C26  C23    92.29  3.000
 REW  O27   C26  C23   135.75  3.000
 REW  C14   O15  C16   119.00  3.000
 REW  H142  C14  H141  107.73  3.000
 REW  H142  C14  O15   110.65  3.000
 REW  H141  C14  O15   110.80  3.000
 REW  H142  C14  C13   110.09  3.000
 REW  H141  C14  C13   110.03  3.000
 REW  O15   C14  C13   107.56  3.000
 REW  C2    C3   N4    108.74  3.000
 REW  N4    C3   C13   121.53  3.000
 REW  C2    C3   C13   129.73  3.000
 REW  C5    N4   C3    105.34  3.000
 REW  C7    C5   O6    119.05  3.000
 REW  C7    C5   N4    127.93  3.000
 REW  O6    C5   N4    113.02  3.000
 REW  C2    O6   C5    106.01  3.000
 REW  C1    C2   O6    118.35  3.000
 REW  O6    C2   C3    106.89  3.000
 REW  C1    C2   C3    134.76  3.000
 REW  H13   C1   H12A  107.75  3.000
 REW  H13   C1   H11A  107.88  3.000
 REW  H12A  C1   H11A  107.78  3.000
 REW  H13   C1   C2    109.92  3.000
 REW  H12A  C1   C2    111.64  3.000
 REW  H11A  C1   C2    111.70  3.000
 REW  C8    C7   C5    119.01  3.000
 REW  C8    C7   C12   119.39  3.000
 REW  C5    C7   C12   121.59  3.000
 REW  H10   C10  C9    120.20  3.000
 REW  H10   C10  C11   120.08  3.000
 REW  C9    C10  C11   119.71  3.000
 REW  H9    C9   C8    119.64  3.000
 REW  H9    C9   C10   120.13  3.000
 REW  C8    C9   C10   120.22  3.000
 REW  H8    C8   C9    120.07  3.000
 REW  H8    C8   C7    119.68  3.000
 REW  C9    C8   C7    120.25  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
 REW  CONST_01  C21   C20  C19  C18    0.00   0.0  0
 REW  CONST_02  C21   C16  C17  C18    0.00   0.0  0
 REW  CONST_03  C20   C19  C18  C17    0.00   0.0  0
 REW  CONST_04  C20   C21  C16  C17    0.00   0.0  0
 REW  CONST_05  C19   C18  C17  C16    0.00   0.0  0
 REW  CONST_06  C19   C20  C21  C16    0.00   0.0  0
 REW  CONST_07  C5    C7   C12  C11  180.00   0.0  0
 REW  CONST_08  C8    C7   C12  C11    0.00   0.0  0
 REW  CONST_09  C8    C9   C10  C11    0.00   0.0  0
 REW  CONST_10  N4    C5   C7   C12  180.00   0.0  0
 REW  CONST_11  O6    C5   C7   C12    0.00   0.0  0
 REW  CONST_12  C9    C8   C7   C12    0.00   0.0  0
 REW  CONST_13  C9    C10  C11  C12    0.00   0.0  0
 REW  CONST_14  C30   C29  C28  C33    0.00   0.0  0
 REW  CONST_15  C30   C31  C32  C33    0.00   0.0  0
 REW  CONST_16  C31   C32  C33  C28    0.00   0.0  0
 REW  CONST_17  C31   C30  C29  C28    0.00   0.0  0
 REW  CONST_18  C29   C28  C33  C32    0.00   0.0  0
 REW  CONST_19  C29   C30  C31  C32    0.00   0.0  0
 REW  CONST_20  C5    O6   C2   C3     0.00   0.0  0
 REW  CONST_21  O6    C5   N4   C3     0.00   0.0  0
 REW  CONST_22  C7    C5   N4   C3   180.00   0.0  0
 REW  CONST_23  O6    C2   C3   N4     0.00   0.0  0
 REW  CONST_24  C2    O6   C5   N4     0.00   0.0  0
 REW  CONST_25  C8    C7   C5   N4     0.00   0.0  0
 REW  CONST_26  C2    C3   N4   C5     0.00   0.0  0
 REW  CONST_27  C9    C8   C7   C5   180.00   0.0  0
 REW  CONST_28  C8    C7   C5   O6   180.00   0.0  0
 REW  CONST_29  C7    C5   O6   C2   180.00   0.0  0
 REW  CONST_30  C10   C11  C12  C7     0.00   0.0  0
 REW  CONST_31  C10   C9   C8   C7     0.00   0.0  0
 REW  CONST_32  C32   C33  C28  N25  180.00   0.0  0
 REW  CONST_33  C30   C29  C28  N25  180.00   0.0  0
 REW  CONST_34  C24   N25  C26  C23    0.00   0.0  0
 REW  CONST_35  C28   N25  C26  C23  180.00   0.0  0
 REW  CONST_36  O6    C2   C3   C13  180.00   0.0  0
 REW  CONST_37  C5    N4   C3   C13  180.00   0.0  0
 REW  CONST_38  C22   C20  C19  C18  180.00   0.0  0
 REW  CONST_39  O15   C16  C17  C18  180.00   0.0  0
 REW  CONST_40  C22   C20  C21  C16  180.00   0.0  0
 REW  CONST_41  O15   C16  C21  C20  180.00   0.0  0
 REW  CONST_42  O34   C31  C32  C33  180.00   0.0  0
 REW  CONST_43  C29   C30  C31  O34  180.00   0.0  0
 REW  CONST_44  C1    C2   C3   N4   180.00   0.0  0
 REW  CONST_45  C1    C2   O6   C5   180.00   0.0  0
 REW  CONST_46  O27   C26  N25  C24  180.00   0.0  0
 REW  CONST_47  O27   C26  N25  C28    0.00   0.0  0
 REW  CONST_48  H19   C19  C18  C17  180.00   0.0  0
 REW  CONST_49  H21   C21  C16  C17  180.00   0.0  0
 REW  CONST_50  H18   C18  C17  C16  180.00   0.0  0
 REW  CONST_51  H17   C17  C18  C19  180.00   0.0  0
 REW  CONST_52  H9    C9   C10  C11  180.00   0.0  0
 REW  CONST_53  H8    C8   C7   C12  180.00   0.0  0
 REW  CONST_54  H10   C10  C11  C12  180.00   0.0  0
 REW  CONST_55  H29   C29  C28  C33  180.00   0.0  0
 REW  CONST_56  H33   C33  C28  N25    0.00   0.0  0
 REW  CONST_57  H32   C32  C33  C28  180.00   0.0  0
 REW  CONST_58  H30   C30  C29  C28  180.00   0.0  0
 REW  CONST_59  H12   C12  C7   C5     0.00   0.0  0
 REW  CONST_60  H11   C11  C12  C7   180.00   0.0  0
 REW  CONST_61  HO37  O37  C36  C24  180.00   0.0  0
 REW  Var_01    C33   C28  N25  C24  173.78  30.0  2
 REW  Var_02    C23   C22  C20  C19   98.67  30.0  2
 REW  Var_03    C30   C31  O34  C35   -1.52  30.0  2
 REW  Var_04    C2    C3   C13  C14  111.42  30.0  2
 REW  Var_05    H11A  C1   C2   C3   122.39  30.0  2
 REW  Var_06    C3    C13  C14  O15  176.51  30.0  2
 REW  Var_07    H141  C14  O15  C16   59.35  30.0  3
 REW  Var_08    H351  C35  O34  C31   61.10  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
 REW  chir_01  C23  C22  C26  C24  positiv
 REW  chir_02  C24  N25  C23  C36  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
 REW  plan-1  C13   0.020
 REW  plan-1  C3    0.020
 REW  plan-1  N4    0.020
 REW  plan-1  C5    0.020
 REW  plan-1  O6    0.020
 REW  plan-1  C2    0.020
 REW  plan-1  C1    0.020
 REW  plan-1  C7    0.020
 REW  plan-2  C18   0.020
 REW  plan-2  C17   0.020
 REW  plan-2  C16   0.020
 REW  plan-2  C19   0.020
 REW  plan-2  C20   0.020
 REW  plan-2  C21   0.020
 REW  plan-2  C22   0.020
 REW  plan-2  O15   0.020
 REW  plan-2  H18   0.020
 REW  plan-2  H17   0.020
 REW  plan-2  H19   0.020
 REW  plan-2  H21   0.020
 REW  plan-3  C33   0.020
 REW  plan-3  N25   0.020
 REW  plan-3  C28   0.020
 REW  plan-3  C32   0.020
 REW  plan-3  C31   0.020
 REW  plan-3  O34   0.020
 REW  plan-3  C30   0.020
 REW  plan-3  C29   0.020
 REW  plan-3  H32   0.020
 REW  plan-3  H30   0.020
 REW  plan-3  H29   0.020
 REW  plan-3  H33   0.020
 REW  plan-4  C11   0.020
 REW  plan-4  C12   0.020
 REW  plan-4  C5    0.020
 REW  plan-4  C7    0.020
 REW  plan-4  C10   0.020
 REW  plan-4  C9    0.020
 REW  plan-4  C8    0.020
 REW  plan-4  H11   0.020
 REW  plan-4  H12   0.020
 REW  plan-4  H10   0.020
 REW  plan-4  H9    0.020
 REW  plan-4  H8    0.020
 REW  plan-5  C24   0.020
 REW  plan-5  C36   0.020
 REW  plan-5  O37   0.020
 REW  plan-5  HO37  0.020
 REW  plan-5  O38   0.020
 REW  plan-6  C23   0.020
 REW  plan-6  C24   0.020
 REW  plan-6  N25   0.020
 REW  plan-6  C28   0.020
 REW  plan-6  C26   0.020
 REW  plan-6  O27   0.020

