# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:29:18 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2cc(ccc2C(N)=O)n3c(C)cc4C(=O)CC(C)(C)Cc34)cc(OC)c1OC
#
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
 SD1  SD1  2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide  ligand  66  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SD1
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
 SD1  C1    C  CH2   0  -0.478   4.1765   1.0254   0.3120
 SD1  C2    C  CR5   0   0.380   3.6087  -0.2466  -0.2051
 SD1  C3    C  CR5   0  -0.129   4.1886  -1.4903  -0.0847
 SD1  C4    C  C     0   0.324   5.4623  -1.6679   0.5757
 SD1  C5    C  CH2   0  -0.544   6.1372  -0.3823   1.0052
 SD1  C6    C  CT    0  -0.136   5.1780   0.7361   1.4448
 SD1  C7    C  CH3   0  -0.642   5.9878   1.9998   1.7235
 SD1  C8    C  CH3   0  -0.634   4.4415   0.3277   2.7225
 SD1  O9    O  O     0  -0.433   5.9815  -2.7599   0.7429
 SD1  C10   C  CR15  0  -0.417   3.3033  -2.4388  -0.6755
 SD1  C11   C  CR5   0   0.330   2.2190  -1.7532  -1.1339
 SD1  N12   N  NR5   0  -0.640   2.4181  -0.4074  -0.8404
 SD1  C13   C  CH3   0  -0.755   1.0068  -2.2518  -1.8335
 SD1  C14   C  CR6   0   0.308   1.5412   0.6508  -1.1778
 SD1  C15   C  CR16  0  -0.298   2.0074   1.6960  -1.9675
 SD1  C16   C  CR16  0  -0.284   1.1531   2.7469  -2.2356
 SD1  C17   C  CR6   0  -0.134  -0.1583   2.7771  -1.7650
 SD1  C18   C  CR6   0   0.367  -0.6259   1.7089  -0.9635
 SD1  C19   C  CR16  0  -0.355   0.2526   0.6528  -0.6817
 SD1  C20   C  C     0   0.515  -1.0365   3.9407  -2.0733
 SD1  O21   O  O     0  -0.498  -1.9194   4.3093  -1.3001
 SD1  N22   N  NH2   0  -0.801  -0.8038   4.5686  -3.2336
 SD1  N23   N  NH1   0  -0.807  -1.8900   1.7212  -0.4411
 SD1  C24   C  CR6   0   0.367  -2.5984   0.6199   0.0455
 SD1  C25   C  CR16  0  -0.502  -3.2972   0.7566   1.2398
 SD1  C26   C  CR6   0   0.344  -4.0631  -0.3061   1.7142
 SD1  C27   C  CR6   0   0.159  -4.1092  -1.5107   1.0095
 SD1  C28   C  CR6   0   0.350  -3.4103  -1.6311  -0.1952
 SD1  C29   C  CR16  0  -0.471  -2.6536  -0.5680  -0.6805
 SD1  O30   O  O2    0  -0.463  -3.5445  -2.8110  -0.8240
 SD1  C31   C  CH3   0  -0.445  -2.9727  -2.9635  -2.1070
 SD1  O32   O  O2    0  -0.482  -4.8269  -2.5601   1.4925
 SD1  C33   C  CH3   0  -0.408  -6.1820  -2.5866   1.0639
 SD1  O34   O  O2    0  -0.464  -4.7764  -0.2708   2.8514
 SD1  C35   C  CH3   0  -0.439  -4.7616   0.9152   3.6220
 SD1  H1    H  HCH2  0   0.265   4.6927   1.5598  -0.4939
 SD1  H1A   H  HCH2  0   0.263   3.3878   1.6946   0.6670
 SD1  H5    H  HCH2  0   0.256   6.8557  -0.5982   1.7997
 SD1  H5A   H  HCH2  0   0.268   6.7214  -0.0321   0.1443
 SD1  H7    H  HCH3  0   0.232   5.3390   2.8205   2.0368
 SD1  H7A   H  HCH3  0   0.233   6.7132   1.8291   2.5209
 SD1  H7B   H  HCH3  0   0.227   6.5359   2.3256   0.8372
 SD1  H8    H  HCH3  0   0.232   3.8117  -0.5526   2.5843
 SD1  H8A   H  HCH3  0   0.231   5.1538   0.1056   3.5197
 SD1  H8B   H  HCH3  0   0.230   3.8010   1.1394   3.0725
 SD1  H10   H  HCR5  0   0.251   3.4528  -3.5036  -0.7628
 SD1  H13   H  HCH3  0   0.242   0.1318  -2.2621  -1.1806
 SD1  H13A  H  HCH3  0   0.254   0.7524  -1.6560  -2.7113
 SD1  H13B  H  HCH3  0   0.268   1.1772  -3.2751  -2.1631
 SD1  H15   H  HCR6  0   0.274   3.0142   1.6911  -2.3614
 SD1  H16   H  HCR6  0   0.269   1.5312   3.5737  -2.8227
 SD1  H19   H  HCR6  0   0.292  -0.0694  -0.1489  -0.0308
 SD1  HN22  H  HNH2  0   0.415  -0.1911   4.1975  -3.9384
 SD1  HN2A  H  HNH2  0   0.408  -1.3673   5.3632  -3.4897
 SD1  HN23  H  HNH1  0   0.410  -2.3203   2.6321  -0.3618
 SD1  H25   H  HCR6  0   0.286  -3.2294   1.6877   1.7859
 SD1  H29   H  HCR6  0   0.287  -2.1379  -0.6347  -1.6289
 SD1  H31   H  HCH3  0   0.265  -3.2416  -3.9599  -2.4483
 SD1  H31A  H  HCH3  0   0.232  -3.3612  -2.2296  -2.8176
 SD1  H31B  H  HCH3  0   0.227  -1.8828  -2.8877  -2.0837
 SD1  H33   H  HCH3  0   0.220  -6.7258  -1.6932   1.3809
 SD1  H33A  H  HCH3  0   0.220  -6.2628  -2.6795  -0.0219
 SD1  H33B  H  HCH3  0   0.236  -6.6473  -3.4575   1.5225
 SD1  H35   H  HCH3  0   0.263  -5.4065   0.7332   4.4778
 SD1  H35A  H  HCH3  0   0.230  -3.7578   1.1545   3.9821
 SD1  H35B  H  HCH3  0   0.230  -5.1496   1.7707   3.0637

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
 SD1  C1   C2    single    1.486  0.020  1.486
 SD1  C1   C6    single    1.539  0.020  1.539
 SD1  C2   C3    aromatic  1.377  0.020  1.377
 SD1  C2   N12   aromatic  1.359  0.020  1.359
 SD1  C3   C4    single    1.446  0.020  1.446
 SD1  C3   C10   aromatic  1.426  0.020  1.426
 SD1  C4   C5    single    1.514  0.020  1.514
 SD1  C4   O9    double    1.221  0.020  1.221
 SD1  C5   C6    single    1.538  0.020  1.538
 SD1  C6   C7    single    1.527  0.020  1.527
 SD1  C6   C8    single    1.530  0.020  1.530
 SD1  C10  C11   aromatic  1.362  0.020  1.362
 SD1  C11  N12   aromatic  1.392  0.020  1.392
 SD1  C11  C13   single    1.486  0.020  1.486
 SD1  N12  C14   single    1.415  0.020  1.415
 SD1  C14  C15   aromatic  1.390  0.020  1.390
 SD1  C14  C19   aromatic  1.381  0.020  1.381
 SD1  C15  C16   aromatic  1.381  0.020  1.381
 SD1  C16  C17   aromatic  1.394  0.020  1.394
 SD1  C17  C18   aromatic  1.415  0.020  1.415
 SD1  C17  C20   single    1.490  0.020  1.490
 SD1  C18  C19   aromatic  1.402  0.020  1.402
 SD1  C18  N23   single    1.368  0.020  1.368
 SD1  C20  O21   double    1.230  0.020  1.230
 SD1  C20  N22   single    1.340  0.020  1.340
 SD1  N23  C24   single    1.397  0.020  1.397
 SD1  C24  C25   aromatic  1.390  0.020  1.390
 SD1  C24  C29   aromatic  1.393  0.020  1.393
 SD1  C25  C26   aromatic  1.393  0.020  1.393
 SD1  C26  C27   aromatic  1.396  0.020  1.396
 SD1  C26  O34   single    1.343  0.020  1.343
 SD1  C27  C28   aromatic  1.398  0.020  1.398
 SD1  C27  O32   single    1.360  0.020  1.360
 SD1  C28  C29   aromatic  1.392  0.020  1.392
 SD1  C28  O30   single    1.344  0.020  1.344
 SD1  O30  C31   single    1.413  0.020  1.413
 SD1  O32  C33   single    1.421  0.020  1.421
 SD1  O34  C35   single    1.414  0.020  1.414
 SD1  C1   H1    single    0.970  0.020  1.090
 SD1  C1   H1A   single    0.970  0.020  1.090
 SD1  C5   H5    single    0.970  0.020  1.090
 SD1  C5   H5A   single    0.970  0.020  1.090
 SD1  C7   H7    single    0.970  0.020  1.090
 SD1  C7   H7A   single    0.970  0.020  1.090
 SD1  C7   H7B   single    0.970  0.020  1.090
 SD1  C8   H8    single    0.970  0.020  1.090
 SD1  C8   H8A   single    0.970  0.020  1.090
 SD1  C8   H8B   single    0.970  0.020  1.090
 SD1  C10  H10   single    0.930  0.020  1.080
 SD1  C13  H13   single    0.970  0.020  1.090
 SD1  C13  H13A  single    0.970  0.020  1.090
 SD1  C13  H13B  single    0.970  0.020  1.090
 SD1  C15  H15   single    0.930  0.020  1.080
 SD1  C16  H16   single    0.930  0.020  1.080
 SD1  C19  H19   single    0.930  0.020  1.080
 SD1  N22  HN22  single    0.860  0.020  1.020
 SD1  N22  HN2A  single    0.860  0.020  1.020
 SD1  N23  HN23  single    0.860  0.020  1.020
 SD1  C25  H25   single    0.930  0.020  1.080
 SD1  C29  H29   single    0.930  0.020  1.080
 SD1  C31  H31   single    0.970  0.020  1.090
 SD1  C31  H31A  single    0.970  0.020  1.090
 SD1  C31  H31B  single    0.970  0.020  1.090
 SD1  C33  H33   single    0.970  0.020  1.090
 SD1  C33  H33A  single    0.970  0.020  1.090
 SD1  C33  H33B  single    0.970  0.020  1.090
 SD1  C35  H35   single    0.970  0.020  1.090
 SD1  C35  H35A  single    0.970  0.020  1.090
 SD1  C35  H35B  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
 SD1  H1A   C1   H1    106.26  3.000
 SD1  H1A   C1   C6    110.21  3.000
 SD1  H1    C1   C6    109.04  3.000
 SD1  H1A   C1   C2    111.17  3.000
 SD1  H1    C1   C2    109.96  3.000
 SD1  C6    C1   C2    110.11  3.000
 SD1  N12   C2   C3    107.63  3.000
 SD1  N12   C2   C1    126.78  3.000
 SD1  C3    C2   C1    125.57  3.000
 SD1  C10   C3   C4    130.89  3.000
 SD1  C10   C3   C2    107.64  3.000
 SD1  C4    C3   C2    121.45  3.000
 SD1  O9    C4   C5    122.08  3.000
 SD1  O9    C4   C3    123.17  3.000
 SD1  C5    C4   C3    114.71  3.000
 SD1  H5A   C5   H5    106.46  3.000
 SD1  H5A   C5   C6    108.91  3.000
 SD1  H5    C5   C6    110.25  3.000
 SD1  H5A   C5   C4    106.59  3.000
 SD1  H5    C5   C4    109.36  3.000
 SD1  C6    C5   C4    114.87  3.000
 SD1  C8    C6   C7    108.89  3.000
 SD1  C8    C6   C5    110.17  3.000
 SD1  C7    C6   C5    108.87  3.000
 SD1  C8    C6   C1    110.58  3.000
 SD1  C7    C6   C1    108.89  3.000
 SD1  C5    C6   C1    109.40  3.000
 SD1  H7B   C7   H7A   107.82  3.000
 SD1  H7B   C7   H7    107.87  3.000
 SD1  H7A   C7   H7    107.63  3.000
 SD1  H7B   C7   C6    111.41  3.000
 SD1  H7A   C7   C6    110.88  3.000
 SD1  H7    C7   C6    111.06  3.000
 SD1  H8B   C8   H8A   107.46  3.000
 SD1  H8B   C8   H8    107.56  3.000
 SD1  H8A   C8   H8    107.75  3.000
 SD1  H8B   C8   C6    110.59  3.000
 SD1  H8A   C8   C6    110.49  3.000
 SD1  H8    C8   C6    112.79  3.000
 SD1  H10   C10  C11   125.44  3.000
 SD1  H10   C10  C3    127.17  3.000
 SD1  C11   C10  C3    107.39  3.000
 SD1  C13   C11  N12   122.72  3.000
 SD1  C13   C11  C10   129.71  3.000
 SD1  N12   C11  C10   107.57  3.000
 SD1  C14   N12  C11   125.74  3.000
 SD1  C14   N12  C2    124.46  3.000
 SD1  C11   N12  C2    109.78  3.000
 SD1  H13B  C13  H13A  107.84  3.000
 SD1  H13B  C13  H13   107.32  3.000
 SD1  H13A  C13  H13   107.42  3.000
 SD1  H13B  C13  C11   109.29  3.000
 SD1  H13A  C13  C11   112.69  3.000
 SD1  H13   C13  C11   112.05  3.000
 SD1  C19   C14  C15   121.05  3.000
 SD1  C19   C14  N12   119.58  3.000
 SD1  C15   C14  N12   119.33  3.000
 SD1  H15   C15  C16   120.59  3.000
 SD1  H15   C15  C14   121.05  3.000
 SD1  C16   C15  C14   118.36  3.000
 SD1  H16   C16  C17   119.69  3.000
 SD1  H16   C16  C15   118.08  3.000
 SD1  C17   C16  C15   122.22  3.000
 SD1  C20   C17  C18   120.80  3.000
 SD1  C20   C17  C16   120.11  3.000
 SD1  C18   C17  C16   119.07  3.000
 SD1  N23   C18  C19   120.59  3.000
 SD1  N23   C18  C17   120.99  3.000
 SD1  C19   C18  C17   118.39  3.000
 SD1  H19   C19  C18   119.51  3.000
 SD1  H19   C19  C14   119.53  3.000
 SD1  C18   C19  C14   120.90  3.000
 SD1  N22   C20  O21   121.91  3.000
 SD1  N22   C20  C17   116.29  3.000
 SD1  O21   C20  C17   121.80  3.000
 SD1  HN2A  N22  HN22  117.00  3.000
 SD1  HN2A  N22  C20   119.53  3.000
 SD1  HN22  N22  C20   122.70  3.000
 SD1  HN23  N23  C24   117.87  3.000
 SD1  HN23  N23  C18   115.57  3.000
 SD1  C24   N23  C18   126.48  3.000
 SD1  C29   C24  C25   120.76  3.000
 SD1  C29   C24  N23   120.71  3.000
 SD1  C25   C24  N23   118.46  3.000
 SD1  H25   C25  C26   121.28  3.000
 SD1  H25   C25  C24   119.13  3.000
 SD1  C26   C25  C24   119.60  3.000
 SD1  O34   C26  C27   115.63  3.000
 SD1  O34   C26  C25   124.08  3.000
 SD1  C27   C26  C25   120.28  3.000
 SD1  O32   C27  C28   120.22  3.000
 SD1  O32   C27  C26   120.25  3.000
 SD1  C28   C27  C26   119.52  3.000
 SD1  O30   C28  C29   124.17  3.000
 SD1  O30   C28  C27   115.40  3.000
 SD1  C29   C28  C27   120.42  3.000
 SD1  H29   C29  C28   121.18  3.000
 SD1  H29   C29  C24   119.38  3.000
 SD1  C28   C29  C24   119.41  3.000
 SD1  C31   O30  C28   118.64  3.000
 SD1  H31B  C31  H31A  108.77  3.000
 SD1  H31B  C31  H31   108.48  3.000
 SD1  H31A  C31  H31   108.87  3.000
 SD1  H31B  C31  O30   112.14  3.000
 SD1  H31A  C31  O30   111.97  3.000
 SD1  H31   C31  O30   106.50  3.000
 SD1  C33   O32  C27   114.23  3.000
 SD1  H33B  C33  H33A  108.59  3.000
 SD1  H33B  C33  H33   108.61  3.000
 SD1  H33A  C33  H33   108.72  3.000
 SD1  H33B  C33  O32   107.17  3.000
 SD1  H33A  C33  O32   111.82  3.000
 SD1  H33   C33  O32   111.82  3.000
 SD1  C35   O34  C26   118.55  3.000
 SD1  H35B  C35  H35A  108.84  3.000
 SD1  H35B  C35  H35   108.82  3.000
 SD1  H35A  C35  H35   108.79  3.000
 SD1  H35B  C35  O34   111.99  3.000
 SD1  H35A  C35  O34   111.88  3.000
 SD1  H35   C35  O34   106.40  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
 SD1  CONST_01  C11   C10  C3   C2      0.00   0.0  0
 SD1  CONST_02  C10   C11  N12  C2      0.00   0.0  0
 SD1  CONST_05  C11   N12  C2   C3      0.00   0.0  0
 SD1  CONST_06  C14   N12  C2   C3    180.00   0.0  0
 SD1  CONST_07  N12   C11  C10  C3      0.00   0.0  0
 SD1  CONST_08  N12   C2   C3   C10     0.00   0.0  0
 SD1  CONST_09  C14   N12  C11  C10   180.00   0.0  0
 SD1  CONST_12  C16   C15  C14  N12   180.00   0.0  0
 SD1  CONST_13  C18   C19  C14  N12   180.00   0.0  0
 SD1  CONST_14  C17   C16  C15  C14     0.00   0.0  0
 SD1  CONST_15  C17   C18  C19  C14     0.00   0.0  0
 SD1  CONST_16  C18   C19  C14  C15     0.00   0.0  0
 SD1  CONST_17  C18   C17  C16  C15     0.00   0.0  0
 SD1  CONST_18  C19   C14  C15  C16     0.00   0.0  0
 SD1  CONST_19  C19   C18  C17  C16     0.00   0.0  0
 SD1  CONST_20  C27   C26  C25  C24     0.00   0.0  0
 SD1  CONST_21  C27   C28  C29  C24     0.00   0.0  0
 SD1  CONST_22  C28   C29  C24  C25     0.00   0.0  0
 SD1  CONST_23  C28   C27  C26  C25     0.00   0.0  0
 SD1  CONST_24  C29   C24  C25  C26     0.00   0.0  0
 SD1  CONST_25  C29   C28  C27  C26     0.00   0.0  0
 SD1  CONST_26  C14   N12  C2   C1      0.00   0.0  0
 SD1  CONST_27  C13   C11  N12  C2    180.00   0.0  0
 SD1  CONST_28  C13   C11  C10  C3    180.00   0.0  0
 SD1  CONST_29  C14   N12  C11  C13     0.00   0.0  0
 SD1  CONST_30  N23   C18  C19  C14   180.00   0.0  0
 SD1  CONST_31  C20   C17  C16  C15   180.00   0.0  0
 SD1  CONST_32  N23   C18  C17  C16   180.00   0.0  0
 SD1  CONST_33  C20   C17  C18  C19   180.00   0.0  0
 SD1  CONST_34  C26   C25  C24  N23   180.00   0.0  0
 SD1  CONST_35  C28   C29  C24  N23   180.00   0.0  0
 SD1  CONST_36  O34   C26  C25  C24   180.00   0.0  0
 SD1  CONST_37  O30   C28  C29  C24   180.00   0.0  0
 SD1  CONST_38  O32   C27  C26  C25   180.00   0.0  0
 SD1  CONST_39  O30   C28  C27  C26   180.00   0.0  0
 SD1  CONST_40  O34   C26  C27  C28   180.00   0.0  0
 SD1  CONST_41  O32   C27  C28  C29   180.00   0.0  0
 SD1  CONST_42  H10   C10  C3   C2    180.00   0.0  0
 SD1  CONST_43  H15   C15  C14  N12     0.00   0.0  0
 SD1  CONST_44  H19   C19  C14  N12     0.00   0.0  0
 SD1  CONST_45  H16   C16  C15  C14   180.00   0.0  0
 SD1  CONST_46  H29   C29  C24  C25   180.00   0.0  0
 SD1  CONST_47  H25   C25  C26  C27   180.00   0.0  0
 SD1  CONST_48  HN22  N22  C20  C17     0.00   0.0  0
 SD1  CONST_49  HN2A  N22  C20  C17   180.00   0.0  0
 SD1  Var_01    C4    C5   C6   C1    -55.97  30.0  1
 SD1  Var_02    C5    C6   C1   C2     47.54  30.0  1
 SD1  Var_03    C5    C4   C3   C2     -4.88  30.0  1
 SD1  Var_04    C6    C1   C2   C3    -22.09  30.0  1
 SD1  Var_05    C6    C5   C4   C3     33.89  30.0  1
 SD1  Var_06    C24   N23  C18  C17   161.57  30.0  2
 SD1  Var_07    C25   C24  N23  C18   136.18  30.0  2
 SD1  Var_08    O21   C20  C17  C16  -148.94  30.0  2
 SD1  Var_09    H7    C7   C6   C1     60.63  30.0  3
 SD1  Var_10    H8    C8   C6   C1     58.32  30.0  3
 SD1  Var_11    H13   C13  C11  C10   105.63  30.0  2
 SD1  Var_12    H35   C35  O34  C26   179.18  30.0  3
 SD1  Var_13    H33   C33  O32  C27   -60.43  30.0  3
 SD1  Var_14    H31   C31  O30  C28  -177.07  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
 SD1  plan-1  N12   0.020
 SD1  plan-1  C14   0.020
 SD1  plan-1  C15   0.020
 SD1  plan-1  C16   0.020
 SD1  plan-1  C17   0.020
 SD1  plan-1  C18   0.020
 SD1  plan-1  C19   0.020
 SD1  plan-1  C20   0.020
 SD1  plan-1  N23   0.020
 SD1  plan-1  H15   0.020
 SD1  plan-1  H16   0.020
 SD1  plan-1  H19   0.020
 SD1  plan-2  N23   0.020
 SD1  plan-2  C24   0.020
 SD1  plan-2  C25   0.020
 SD1  plan-2  C26   0.020
 SD1  plan-2  C27   0.020
 SD1  plan-2  C28   0.020
 SD1  plan-2  C29   0.020
 SD1  plan-2  O30   0.020
 SD1  plan-2  O32   0.020
 SD1  plan-2  O34   0.020
 SD1  plan-2  H25   0.020
 SD1  plan-2  H29   0.020
 SD1  plan-3  C1    0.020
 SD1  plan-3  C2    0.020
 SD1  plan-3  C3    0.020
 SD1  plan-3  C4    0.020
 SD1  plan-3  C10   0.020
 SD1  plan-3  C11   0.020
 SD1  plan-3  N12   0.020
 SD1  plan-3  C13   0.020
 SD1  plan-3  C14   0.020
 SD1  plan-3  H10   0.020
 SD1  plan-4  C17   0.020
 SD1  plan-4  C20   0.020
 SD1  plan-4  O21   0.020
 SD1  plan-4  N22   0.020
 SD1  plan-4  HN22  0.020
 SD1  plan-4  HN2A  0.020
 SD1  plan-5  C3    0.020
 SD1  plan-5  C4    0.020
 SD1  plan-5  C5    0.020
 SD1  plan-5  O9    0.020

