# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 19:44:21 2021
#   Inital geometry file: a 143 line input string
#   Ligand name: 12-alpha-D-glucopyranosyl-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47
#
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
 SA3  SA3  12-alpha-D-glucopyranosyl-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione  ligand  59  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SA3
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
 SA3  O1    O  OH1   0  -0.623  20.3774  -10.0830  27.2520
 SA3  C6    C  CR6   0   0.365  20.7683   -8.8033  27.3501
 SA3  C5    C  CR16  0  -0.317  19.7909   -7.8154  27.1788
 SA3  C4    C  CR16  0  -0.393  20.1108   -6.4720  27.2469
 SA3  C3    C  CR56  0   0.091  21.4281   -6.0990  27.5074
 SA3  C2    C  CR56  0   0.329  22.3631   -7.1043  27.6803
 SA3  N9    N  NR5   0  -0.827  23.6907   -6.5563  27.9693
 SA3  C1    C  CR16  0  -0.420  22.0930   -8.4453  27.5968
 SA3  C11   C  CR56  0   0.206  22.1263   -4.8270  27.6173
 SA3  C15   C  CR56  0  -0.203  21.7402   -3.4966  27.5048
 SA3  C18   C  CR5   0   0.537  20.4215   -2.8853  27.2513
 SA3  O37   O  O     0  -0.404  19.3461   -3.4088  27.0843
 SA3  N17   N  NR15  0  -0.740  20.6408   -1.5197  27.2353
 SA3  C14   C  CR56  0  -0.180  22.6732   -2.4671  27.6296
 SA3  C16   C  CR5   0   0.538  21.9571   -1.1804  27.4539
 SA3  O38   O  O     0  -0.399  22.3945   -0.0560  27.4871
 SA3  C13   C  CR56  0   0.104  24.0105   -2.7186  27.8694
 SA3  C21   C  CR56  0   0.019  25.2109   -1.9454  28.0372
 SA3  C20   C  CR56  0   0.366  26.2479   -2.8763  28.2512
 SA3  N19   N  NR15  0  -0.825  25.7390   -4.1445  28.2239
 SA3  C12   C  CR56  0   0.349  24.4099   -4.0902  27.9944
 SA3  C10   C  CR56  0   0.191  23.4711   -5.0995  27.8758
 SA3  C25   C  CR16  0  -0.383  25.5268   -0.5838  28.0294
 SA3  C24   C  CR16  0  -0.343  26.8314   -0.1876  28.2284
 SA3  C23   C  CR6   0   0.365  27.8496   -1.1367  28.4381
 SA3  C22   C  CR16  0  -0.476  27.5694   -2.4950  28.4508
 SA3  O2    O  OH1   0  -0.627  29.0920   -0.6585  28.6229
 SA3  C31   C  CH1   0   0.155  24.7801   -7.2317  27.1592
 SA3  C32   C  CH1   0  -0.068  25.9820   -7.5899  27.9479
 SA3  O32   O  OH1   0  -0.703  26.7109   -6.5502  28.6928
 SA3  C33   C  CH1   0   0.013  26.9924   -8.2152  26.9673
 SA3  O33   O  OH1   0  -0.664  26.5750   -9.5327  26.6890
 SA3  C34   C  CH1   0   0.021  27.1506   -7.3873  25.6809
 SA3  O34   O  OH1   0  -0.671  27.9726   -6.2878  26.0147
 SA3  C35   C  CH1   0  -0.048  25.8067   -6.9079  25.1139
 SA3  C36   C  CH2   0  -0.178  25.0146   -7.9899  24.3808
 SA3  O36   O  OH1   0  -0.681  25.7121   -8.2887  23.1852
 SA3  O5    O  O2    0  -0.517  25.0569   -6.2937  26.1223
 SA3  HO1   H  HOH1  0   0.481  21.1218  -10.6811  27.3852
 SA3  H5    H  HCR6  0   0.276  18.7706   -8.1155  26.9767
 SA3  H4    H  HCR6  0   0.276  19.3419   -5.7300  27.0971
 SA3  H1    H  HCR6  0   0.286  22.8934   -9.1702  27.6790
 SA3  H17   H  HNR5  0   0.427  19.9079   -0.8420  27.0790
 SA3  H19   H  HNR5  0   0.450  26.2593   -5.0337  28.3554
 SA3  H25   H  HCR6  0   0.264  24.7605    0.1604  27.8719
 SA3  H24   H  HCR6  0   0.264  27.0864    0.8644  28.2264
 SA3  H22   H  HCR6  0   0.279  28.3486   -3.2318  28.6082
 SA3  HO2   H  HOH1  0   0.478  29.7166   -1.3796  28.7622
 SA3  H31   H  HCH1  0   0.466  23.8880   -6.7696  28.9532
 SA3  H32   H  HCH1  0   0.236  25.7125   -8.3559  28.6835
 SA3  H6    H  HOH1  0   0.460  26.6391   -6.7411  29.6330
 SA3  H33   H  HCH1  0   0.218  27.9711   -8.2299  27.4668
 SA3  H3    H  HOH1  0   0.446  27.2686   -9.9583  26.1753
 SA3  H34   H  HCH1  0   0.206  27.6457   -8.0191  24.9274
 SA3  H2    H  HOH1  0   0.444  28.0126   -5.6997  25.2546
 SA3  H35   H  HCH1  0   0.222  26.0162   -6.1199  24.3759
 SA3  H361  H  HCH2  0   0.221  24.8841   -8.8706  25.0085
 SA3  H362  H  HCH2  0   0.188  24.0143   -7.5867  24.1716
 SA3  H36   H  HOH1  0   0.453  25.3322   -9.0878  22.8113

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
 SA3  O1   C6    single    1.342  0.020  1.342
 SA3  O1   HO1   single    0.850  0.020  0.980
 SA3  C6   C5    aromatic  1.400  0.020  1.400
 SA3  C6   C1    aromatic  1.394  0.020  1.394
 SA3  C5   C4    aromatic  1.383  0.020  1.383
 SA3  C5   H5    single    0.930  0.020  1.080
 SA3  C4   C3    aromatic  1.394  0.020  1.394
 SA3  C4   H4    single    0.930  0.020  1.080
 SA3  C3   C2    aromatic  1.384  0.020  1.384
 SA3  C3   C11   aromatic  1.455  0.020  1.455
 SA3  C2   N9    aromatic  1.465  0.020  1.465
 SA3  C2   C1    aromatic  1.371  0.020  1.371
 SA3  N9   C10   aromatic  1.476  0.020  1.476
 SA3  N9   C31   single    1.516  0.020  1.516
 SA3  C1   H1    single    0.930  0.020  1.080
 SA3  C11  C15   aromatic  1.390  0.020  1.390
 SA3  C11  C10   aromatic  1.396  0.020  1.396
 SA3  C15  C18   single    1.475  0.020  1.475
 SA3  C15  C14   aromatic  1.395  0.020  1.395
 SA3  C18  O37   double    1.208  0.020  1.208
 SA3  C18  N17   single    1.383  0.020  1.383
 SA3  N17  C16   single    1.377  0.020  1.377
 SA3  N17  H17   single    0.860  0.020  1.020
 SA3  C14  C16   single    1.483  0.020  1.483
 SA3  C14  C13   aromatic  1.382  0.020  1.382
 SA3  C16  O38   double    1.207  0.020  1.207
 SA3  C13  C21   aromatic  1.438  0.020  1.438
 SA3  C13  C12   aromatic  1.434  0.020  1.434
 SA3  C21  C20   aromatic  1.410  0.020  1.410
 SA3  C21  C25   aromatic  1.398  0.020  1.398
 SA3  C20  N19   aromatic  1.367  0.020  1.367
 SA3  C20  C22   aromatic  1.390  0.020  1.390
 SA3  N19  C12   aromatic  1.350  0.020  1.350
 SA3  N19  H19   single    0.860  0.020  1.020
 SA3  C12  C10   aromatic  1.383  0.020  1.383
 SA3  C25  C24   aromatic  1.378  0.020  1.378
 SA3  C25  H25   single    0.930  0.020  1.080
 SA3  C24  C23   aromatic  1.408  0.020  1.408
 SA3  C24  H24   single    0.930  0.020  1.080
 SA3  C23  C22   aromatic  1.387  0.020  1.387
 SA3  C23  O2    single    1.344  0.020  1.344
 SA3  C22  H22   single    0.930  0.020  1.080
 SA3  O2   HO2   single    0.850  0.020  0.980
 SA3  C31  C32   single    1.482  0.020  1.482
 SA3  C31  O5    single    1.425  0.020  1.425
 SA3  C31  H31   single    0.970  0.020  1.090
 SA3  C32  O32   single    1.472  0.020  1.472
 SA3  C32  C33   single    1.541  0.020  1.541
 SA3  C32  H32   single    0.970  0.020  1.090
 SA3  O32  H6    single    0.850  0.020  0.980
 SA3  C33  O33   single    1.410  0.020  1.410
 SA3  C33  C34   single    1.538  0.020  1.538
 SA3  C33  H33   single    0.970  0.020  1.090
 SA3  O33  H3    single    0.850  0.020  0.980
 SA3  C34  O34   single    1.413  0.020  1.413
 SA3  C34  C35   single    1.535  0.020  1.535
 SA3  C34  H34   single    0.970  0.020  1.090
 SA3  O34  H2    single    0.850  0.020  0.980
 SA3  C35  C36   single    1.528  0.020  1.528
 SA3  C35  O5    single    1.399  0.020  1.399
 SA3  C35  H35   single    0.970  0.020  1.090
 SA3  C36  O36   single    1.416  0.020  1.416
 SA3  C36  H361  single    0.970  0.020  1.090
 SA3  C36  H362  single    0.970  0.020  1.090
 SA3  O36  H36   single    0.850  0.020  0.980

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
 SA3  HO1   O1   C6    110.90  3.000
 SA3  C1    C6   C5    120.25  3.000
 SA3  C1    C6   O1    122.32  3.000
 SA3  C5    C6   O1    117.43  3.000
 SA3  H5    C5   C4    119.78  3.000
 SA3  H5    C5   C6    119.02  3.000
 SA3  C4    C5   C6    121.20  3.000
 SA3  H4    C4   C3    121.03  3.000
 SA3  H4    C4   C5    119.77  3.000
 SA3  C3    C4   C5    119.20  3.000
 SA3  C11   C3   C2    107.54  3.000
 SA3  C11   C3   C4    134.55  3.000
 SA3  C2    C3   C4    117.88  3.000
 SA3  C1    C2   N9    123.82  3.000
 SA3  C1    C2   C3    124.75  3.000
 SA3  N9    C2   C3    111.42  3.000
 SA3  C31   N9   C10   120.84  3.000
 SA3  C31   N9   C2    112.28  3.000
 SA3  C10   N9   C2    102.82  3.000
 SA3  H1    C1   C2    120.31  3.000
 SA3  H1    C1   C6    122.94  3.000
 SA3  C2    C1   C6    116.70  3.000
 SA3  C10   C11  C15   117.99  3.000
 SA3  C10   C11  C3    107.79  3.000
 SA3  C15   C11  C3    134.21  3.000
 SA3  C14   C15  C18   107.90  3.000
 SA3  C14   C15  C11   120.89  3.000
 SA3  C18   C15  C11   131.21  3.000
 SA3  N17   C18  O37   124.58  3.000
 SA3  N17   C18  C15   105.63  3.000
 SA3  O37   C18  C15   129.80  3.000
 SA3  H17   N17  C16   123.55  3.000
 SA3  H17   N17  C18   123.30  3.000
 SA3  C16   N17  C18   113.15  3.000
 SA3  C13   C14  C16   130.23  3.000
 SA3  C13   C14  C15   121.91  3.000
 SA3  C16   C14  C15   107.86  3.000
 SA3  O38   C16  C14   129.05  3.000
 SA3  O38   C16  N17   125.48  3.000
 SA3  C14   C16  N17   105.47  3.000
 SA3  C12   C13  C21   105.77  3.000
 SA3  C12   C13  C14   117.31  3.000
 SA3  C21   C13  C14   136.92  3.000
 SA3  C25   C21  C20   118.54  3.000
 SA3  C25   C21  C13   135.40  3.000
 SA3  C20   C21  C13   106.06  3.000
 SA3  C22   C20  N19   127.70  3.000
 SA3  C22   C20  C21   122.68  3.000
 SA3  N19   C20  C21   109.62  3.000
 SA3  H19   N19  C12   123.31  3.000
 SA3  H19   N19  C20   127.25  3.000
 SA3  C12   N19  C20   109.43  3.000
 SA3  C10   C12  N19   130.80  3.000
 SA3  C10   C12  C13   120.09  3.000
 SA3  N19   C12  C13   109.11  3.000
 SA3  C12   C10  C11   121.81  3.000
 SA3  C12   C10  N9    127.85  3.000
 SA3  C11   C10  N9    110.34  3.000
 SA3  H25   C25  C24   119.66  3.000
 SA3  H25   C25  C21   120.78  3.000
 SA3  C24   C25  C21   119.56  3.000
 SA3  H24   C24  C23   119.02  3.000
 SA3  H24   C24  C25   120.15  3.000
 SA3  C23   C24  C25   120.83  3.000
 SA3  O2    C23  C22   122.27  3.000
 SA3  O2    C23  C24   116.70  3.000
 SA3  C22   C23  C24   121.03  3.000
 SA3  H22   C22  C23   121.45  3.000
 SA3  H22   C22  C20   121.19  3.000
 SA3  C23   C22  C20   117.36  3.000
 SA3  HO2   O2   C23   110.65  3.000
 SA3  H31   C31  O5    124.83  3.000
 SA3  H31   C31  C32    86.67  3.000
 SA3  O5    C31  C32   112.88  3.000
 SA3  H31   C31  N9     28.60  3.000
 SA3  O5    C31  N9    103.60  3.000
 SA3  C32   C31  N9    113.96  3.000
 SA3  H32   C32  C33   107.75  3.000
 SA3  H32   C32  O32   106.01  3.000
 SA3  C33   C32  O32   106.50  3.000
 SA3  H32   C32  C31   109.08  3.000
 SA3  C33   C32  C31   106.94  3.000
 SA3  O32   C32  C31   120.01  3.000
 SA3  H6    O32  C32   108.51  3.000
 SA3  H33   C33  C34   107.20  3.000
 SA3  H33   C33  O33   109.93  3.000
 SA3  C34   C33  O33   111.62  3.000
 SA3  H33   C33  C32   107.47  3.000
 SA3  C34   C33  C32   112.42  3.000
 SA3  O33   C33  C32   108.10  3.000
 SA3  H3    O33  C33   107.77  3.000
 SA3  H34   C34  C35   108.67  3.000
 SA3  H34   C34  O34   110.28  3.000
 SA3  C35   C34  O34   110.70  3.000
 SA3  H34   C34  C33   108.05  3.000
 SA3  C35   C34  C33   112.76  3.000
 SA3  O34   C34  C33   106.33  3.000
 SA3  H2    O34  C34   108.26  3.000
 SA3  H35   C35  O5    105.75  3.000
 SA3  H35   C35  C36   106.50  3.000
 SA3  O5    C35  C36   112.26  3.000
 SA3  H35   C35  C34   107.75  3.000
 SA3  O5    C35  C34   109.89  3.000
 SA3  C36   C35  C34   114.19  3.000
 SA3  H362  C36  H361  107.30  3.000
 SA3  H362  C36  O36   111.42  3.000
 SA3  H361  C36  O36   112.02  3.000
 SA3  H362  C36  C35   107.67  3.000
 SA3  H361  C36  C35   110.98  3.000
 SA3  O36   C36  C35   107.40  3.000
 SA3  H36   O36  C36   108.02  3.000
 SA3  C35   O5   C31   109.85  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
 SA3  CONST_01  C3   C4   C5   C6     0.00  0.0  0
 SA3  CONST_02  C3   C2   C1   C6     0.00  0.0  0
 SA3  CONST_03  N9   C2   C1   C6   180.00  0.0  0
 SA3  CONST_04  C2   C1   C6   C5     0.00  0.0  0
 SA3  CONST_05  C2   C3   C4   C5     0.00  0.0  0
 SA3  CONST_06  C11  C3   C4   C5   180.00  0.0  0
 SA3  CONST_07  C1   C6   C5   C4     0.00  0.0  0
 SA3  CONST_08  N9   C2   C3   C4   180.00  0.0  0
 SA3  CONST_09  C1   C2   C3   C4     0.00  0.0  0
 SA3  CONST_10  C15  C11  C3   C4     0.00  0.0  0
 SA3  CONST_11  C10  C11  C3   C4   180.00  0.0  0
 SA3  CONST_12  C10  N9   C2   C3     0.00  0.0  0
 SA3  CONST_13  C14  C15  C11  C3   180.00  0.0  0
 SA3  CONST_14  N9   C10  C11  C3     0.00  0.0  0
 SA3  CONST_15  C12  C10  C11  C3   180.00  0.0  0
 SA3  CONST_16  C15  C11  C3   C2   180.00  0.0  0
 SA3  CONST_17  C10  C11  C3   C2     0.00  0.0  0
 SA3  CONST_18  C11  C10  N9   C2     0.00  0.0  0
 SA3  CONST_19  C12  C10  N9   C2   180.00  0.0  0
 SA3  CONST_20  C11  C3   C2   N9     0.00  0.0  0
 SA3  CONST_21  C15  C11  C10  N9   180.00  0.0  0
 SA3  CONST_22  C13  C12  C10  N9   180.00  0.0  0
 SA3  CONST_23  N19  C12  C10  N9     0.00  0.0  0
 SA3  CONST_24  C11  C3   C2   C1   180.00  0.0  0
 SA3  CONST_25  C10  N9   C2   C1   180.00  0.0  0
 SA3  CONST_26  C13  C14  C15  C11    0.00  0.0  0
 SA3  CONST_27  C13  C12  C10  C11    0.00  0.0  0
 SA3  CONST_28  N19  C12  C10  C11  180.00  0.0  0
 SA3  CONST_29  C12  C10  C11  C15    0.00  0.0  0
 SA3  CONST_30  C21  C13  C14  C15  180.00  0.0  0
 SA3  CONST_31  C12  C13  C14  C15    0.00  0.0  0
 SA3  CONST_32  C10  C11  C15  C14    0.00  0.0  0
 SA3  CONST_33  C20  C21  C13  C14  180.00  0.0  0
 SA3  CONST_34  C25  C21  C13  C14    0.00  0.0  0
 SA3  CONST_35  N19  C12  C13  C14  180.00  0.0  0
 SA3  CONST_36  C10  C12  C13  C14    0.00  0.0  0
 SA3  CONST_37  N19  C20  C21  C13    0.00  0.0  0
 SA3  CONST_38  C22  C20  C21  C13  180.00  0.0  0
 SA3  CONST_39  C24  C25  C21  C13  180.00  0.0  0
 SA3  CONST_40  C20  N19  C12  C13    0.00  0.0  0
 SA3  CONST_41  N19  C12  C13  C21    0.00  0.0  0
 SA3  CONST_42  C10  C12  C13  C21  180.00  0.0  0
 SA3  CONST_43  C12  N19  C20  C21    0.00  0.0  0
 SA3  CONST_44  C23  C22  C20  C21    0.00  0.0  0
 SA3  CONST_45  C23  C24  C25  C21    0.00  0.0  0
 SA3  CONST_46  C12  C13  C21  C20    0.00  0.0  0
 SA3  CONST_47  C24  C25  C21  C20    0.00  0.0  0
 SA3  CONST_48  C10  C12  N19  C20  180.00  0.0  0
 SA3  CONST_49  C24  C23  C22  C20    0.00  0.0  0
 SA3  CONST_50  C25  C21  C20  N19  180.00  0.0  0
 SA3  CONST_51  C23  C22  C20  N19  180.00  0.0  0
 SA3  CONST_52  C25  C21  C13  C12  180.00  0.0  0
 SA3  CONST_53  C22  C20  N19  C12  180.00  0.0  0
 SA3  CONST_54  C22  C20  C21  C25    0.00  0.0  0
 SA3  CONST_55  C22  C23  C24  C25    0.00  0.0  0
 SA3  CONST_60  C16  N17  C18  C15    0.00  0.0  0
 SA3  CONST_61  C4   C5   C6   O1   180.00  0.0  0
 SA3  CONST_62  C2   C1   C6   O1   180.00  0.0  0
 SA3  CONST_63  O2   C23  C22  C20  180.00  0.0  0
 SA3  CONST_64  O2   C23  C24  C25  180.00  0.0  0
 SA3  CONST_65  C16  N17  C18  O37  180.00  0.0  0
 SA3  CONST_66  H4   C4   C5   C6   180.00  0.0  0
 SA3  CONST_67  H1   C1   C6   C5   180.00  0.0  0
 SA3  CONST_68  H5   C5   C4   C3   180.00  0.0  0
 SA3  CONST_69  H25  C25  C21  C13    0.00  0.0  0
 SA3  CONST_70  H19  N19  C12  C13  180.00  0.0  0
 SA3  CONST_71  H22  C22  C20  C21  180.00  0.0  0
 SA3  CONST_72  H24  C24  C25  C21  180.00  0.0  0
 SA3  CONST_73  H17  N17  C18  C15  180.00  0.0  0

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
 SA3  chir_01  C31  N9   C32  O5   positiv
 SA3  chir_02  C32  O32  C31  C33  negativ
 SA3  chir_03  C33  O33  C32  C34  positiv
 SA3  chir_04  C34  O34  C35  C33  positiv
 SA3  chir_05  C35  O5   C34  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
 SA3  plan-1  O1   0.020
 SA3  plan-1  C6   0.020
 SA3  plan-1  C5   0.020
 SA3  plan-1  C4   0.020
 SA3  plan-1  C3   0.020
 SA3  plan-1  C2   0.020
 SA3  plan-1  N9   0.020
 SA3  plan-1  C1   0.020
 SA3  plan-1  C11  0.020
 SA3  plan-1  C15  0.020
 SA3  plan-1  C18  0.020
 SA3  plan-1  O37  0.020
 SA3  plan-1  N17  0.020
 SA3  plan-1  C14  0.020
 SA3  plan-1  C16  0.020
 SA3  plan-1  O38  0.020
 SA3  plan-1  C13  0.020
 SA3  plan-1  C21  0.020
 SA3  plan-1  C20  0.020
 SA3  plan-1  N19  0.020
 SA3  plan-1  C12  0.020
 SA3  plan-1  C10  0.020
 SA3  plan-1  C25  0.020
 SA3  plan-1  C24  0.020
 SA3  plan-1  C23  0.020
 SA3  plan-1  C22  0.020
 SA3  plan-1  O2   0.020
 SA3  plan-1  C31  0.020
 SA3  plan-1  H5   0.020
 SA3  plan-1  H4   0.020
 SA3  plan-1  H1   0.020
 SA3  plan-1  H17  0.020
 SA3  plan-1  H19  0.020
 SA3  plan-1  H25  0.020
 SA3  plan-1  H24  0.020
 SA3  plan-1  H22  0.020

