# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Dec 29 04:42:30 2022
#   Inital geometry file: a 403 line input string
#   Ligand name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2
#
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
 QL8  QL8  "2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid"  ligand  173  93  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QL8
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
 QL8  C4   C  CR15  0  -0.239  35.8433  47.1017  11.3665
 QL8  C6   C  CR6   0  -0.014  33.9895  47.2149  14.7471
 QL8  C7   C  CR16  0  -0.271  33.9505  48.2827  15.6436
 QL8  C8   C  CR16  0  -0.229  33.1202  48.2443  16.7531
 QL8  C10  C  CR16  0  -0.271  32.3265  46.0885  16.0953
 QL8  C15  C  CH1   0  -0.186  27.9028  46.3277  17.1537
 QL8  C20  C  CH2   0  -0.541  27.8088  45.6906  15.7637
 QL8  C21  C  C     0   0.578  26.5363  47.9532  18.2868
 QL8  C24  C  CH1   0  -0.129  25.3669  48.9362  18.3180
 QL8  C14  C  C     0   0.554  29.1937  47.1193  17.3156
 QL8  N13  N  NH1   0  -0.623  30.1462  46.5085  18.0338
 QL8  C9   C  CR6   0  -0.000  32.2994  47.1492  16.9962
 QL8  C11  C  CR16  0  -0.254  33.1558  46.1203  14.9868
 QL8  C2   C  CR5   0  -0.283  34.8658  47.2536  13.5757
 QL8  C1   C  CR5   0   0.365  36.1730  47.6504  13.4741
 QL8  C72  C  CH3   0  -0.790  37.0410  48.1259  14.5912
 QL8  N5   N  N     0  -0.420  36.7041  47.5565  12.2160
 QL8  S3   S  S2    0   0.309  34.3000  46.7557  12.0223
 QL8  C19  C  CH1   0   0.016  26.3081  45.6672  15.4940
 QL8  O22  O  OH1   0  -0.660  25.6492  44.6718  16.2418
 QL8  C18  C  CH2   0  -0.329  25.8778  47.0196  16.0341
 QL8  N17  N  NT    0  -0.469  26.7392  47.1988  17.1973
 QL8  O23  O  O     0  -0.494  27.2978  47.8839  19.2462
 QL8  C25  C  CT    0  -0.085  25.7986  50.3619  17.8577
 QL8  C27  C  CH3   0  -0.652  26.9422  50.9107  18.7091
 QL8  C29  C  CH3   0  -0.618  24.5984  51.3040  17.9790
 QL8  N26  N  NH1   0  -0.696  24.8514  48.9097  19.6658
 QL8  C30  C  C     0   0.516  23.5490  48.8710  19.9971
 QL8  O32  O  O     0  -0.383  22.6395  48.8672  19.1794
 QL8  C31  C  CH2   0  -0.598  23.2850  48.8739  21.4906
 QL8  C33  C  CH2   0  -0.172  23.0244  50.2751  22.0256
 QL8  O34  O  O2    0  -0.510  24.0951  51.1113  21.6553
 QL8  C35  C  CH2   0  -0.202  24.2479  52.2777  22.4300
 QL8  C36  C  CH2   0  -0.188  25.0817  52.0622  23.6804
 QL8  O37  O  O2    0  -0.519  26.3759  51.5854  23.3807
 QL8  C38  C  CH2   0  -0.182  26.5420  50.1990  23.5554
 QL8  C71  C  CH2   0  -0.212  27.9354  49.7831  23.1391
 QL8  O78  O  O2    0  -0.425  28.9815  50.4167  23.8312
 QL8  C79  C  CH2   0  -0.172  28.9944  50.1867  25.2208
 QL8  C80  C  CH2   0  -0.159  30.4070  50.2708  25.7422
 QL8  O81  O  O2    0  -0.499  31.1492  49.1875  25.2445
 QL8  C82  C  CH2   0  -0.206  32.4550  49.1270  25.7576
 QL8  C83  C  CH2   0  -0.151  33.1321  47.8755  25.2597
 QL8  O84  O  O2    0  -0.388  33.2982  47.9546  23.8684
 QL8  C85  C  CH2   0  -0.161  33.8680  46.7997  23.3097
 QL8  C86  C  CH2   0  -0.189  34.0640  47.0169  21.8318
 QL8  O87  O  O2    0  -0.539  35.0687  47.9906  21.6386
 QL8  C88  C  CH2   0  -0.338  35.0242  48.6161  20.3845
 QL8  C89  C  CSP   0   0.035  33.8893  49.5350  20.2666
 QL8  C90  C  CSP   0   0.179  32.9480  50.2849  20.1952
 QL8  C75  C  CR6   0  -0.068  31.8323  51.1643  20.0942
 QL8  C76  C  CR16  0  -0.335  30.9834  51.3752  21.1798
 QL8  C77  C  CR16  0  -0.296  29.9018  52.2390  21.0877
 QL8  C74  C  CR16  0  -0.276  31.5627  51.8356  18.8952
 QL8  C73  C  CR16  0  -0.335  30.4894  52.6949  18.7946
 QL8  C70  C  CR6   0   0.335  29.6503  52.9097  19.8919
 QL8  O69  O  O2    0  -0.476  28.6324  53.7607  19.6942
 QL8  C68  C  CH2   0  -0.225  27.6929  53.9911  20.7324
 QL8  C67  C  CH2   0  -0.460  26.5519  54.8020  20.1601
 QL8  C66  C  CH2   0  -0.528  26.9859  56.1541  19.5866
 QL8  C63  C  CR5   0  -0.163  25.8265  56.9157  19.0345
 QL8  C64  C  CR5   0   0.175  24.9250  57.7644  19.6070
 QL8  C91  C  C     0   0.423  24.9683  58.1653  21.0252
 QL8  O93  O  O     0  -0.613  25.7442  57.7197  21.8386
 QL8  O92  O  OH1   0  -0.430  24.0512  59.0765  21.3212
 QL8  S62  S  S2    0   0.228  25.3990  56.7169  17.3701
 QL8  C61  C  CR5   0   0.340  24.0440  57.8028  17.5907
 QL8  N65  N  N     0  -0.539  23.9442  58.2687  18.7940
 QL8  N46  N  NT    0  -0.509  23.1975  58.0884  16.5743
 QL8  C47  C  CH2   0  -0.261  22.2990  59.2225  16.6990
 QL8  C48  C  CH2   0  -0.547  20.9785  58.8705  16.0523
 QL8  C43  C  CR6   0   0.114  21.1659  58.3137  14.6693
 QL8  C42  C  CR6   0  -0.050  22.3854  57.7657  14.2755
 QL8  C45  C  CH2   0  -0.327  23.5617  57.7245  15.2236
 QL8  C44  C  CR16  0  -0.332  20.0960  58.3371  13.7757
 QL8  C39  C  CR16  0  -0.226  20.2132  57.8160  12.5023
 QL8  C40  C  CR16  0  -0.376  21.4162  57.2513  12.1090
 QL8  C41  C  CR6   0   0.081  22.4959  57.2214  12.9850
 QL8  C49  C  C     0   0.607  23.7852  56.6579  12.4977
 QL8  O50  O  O     0  -0.301  24.8645  57.1937  12.6640
 QL8  N51  N  NH1   0  -0.725  23.6837  55.4626  11.8463
 QL8  C52  C  CR5   0   0.293  24.7327  54.7868  11.2777
 QL8  N53  N  N     0  -0.350  24.5514  53.6601  10.6831
 QL8  C54  C  CR56  0   0.275  25.7408  53.1752  10.1958
 QL8  C55  C  CR56  0  -0.290  26.8556  53.9914  10.4351
 QL8  S56  S  S2    0   0.101  26.3679  55.4014  11.3272
 QL8  C57  C  CR16  0  -0.280  25.9016  51.9780   9.4985
 QL8  C58  C  CR16  0  -0.240  27.1648  51.6263   9.0606
 QL8  C59  C  CR16  0  -0.313  28.2691  52.4476   9.3091
 QL8  C60  C  CR16  0  -0.192  28.1265  53.6396   9.9992
 QL8  H1   H  HCR5  0   0.292  36.0529  46.9446  10.3171
 QL8  H2   H  HCR6  0   0.250  34.5608  49.1592  15.4666
 QL8  H3   H  HCR6  0   0.267  33.1014  49.0906  17.4300
 QL8  H4   H  HCR6  0   0.266  31.6900  45.2265  16.2538
 QL8  H5   H  HCH1  0   0.327  27.8277  45.5607  17.9307
 QL8  H6   H  HCH2  0   0.286  28.2735  44.7053  15.7249
 QL8  H7   H  HCH2  0   0.255  28.2971  46.3221  15.0182
 QL8  H8   H  HCH1  0   0.245  24.5634  48.6102  17.6554
 QL8  H9   H  HCH3  0   0.260  27.1032  49.6953  16.2289
 QL8  H10  H  HCH3  0   0.225  25.4265  49.9885  15.7424
 QL8  H11  H  HCH3  0   0.194  26.5038  51.3397  16.0695
 QL8  H12  H  HNH1  0   0.404  29.9390  45.6382  18.4951
 QL8  H13  H  HCH2  0   0.242  31.9467  46.5157  19.0057
 QL8  H14  H  HCH2  0   0.281  31.3356  48.1142  18.6434
 QL8  H15  H  HCR6  0   0.258  33.1703  45.2711  14.3139
 QL8  H16  H  HCH3  0   0.233  38.0553  47.7485  14.4654
 QL8  H17  H  HCH3  0   0.241  37.0994  49.2159  14.6147
 QL8  H18  H  HCH3  0   0.276  36.6711  47.7955  15.5599
 QL8  H19  H  HCH1  0   0.265  26.0880  45.5830  14.4239
 QL8  H20  H  HOH1  0   0.456  26.0007  43.8143  15.9807
 QL8  H21  H  HCH2  0   0.276  26.0567  47.7901  15.2821
 QL8  H22  H  HCH2  0   0.273  24.8213  47.0385  16.2996
 QL8  H23  H  HCH3  0   0.190  26.6980  50.9181  19.7732
 QL8  H24  H  HCH3  0   0.214  27.8689  50.3512  18.5789
 QL8  H25  H  HCH3  0   0.256  27.1419  51.9420  18.4174
 QL8  H26  H  HCH3  0   0.255  24.2712  51.4212  19.0115
 QL8  H27  H  HCH3  0   0.244  24.8758  52.2937  17.6100
 QL8  H28  H  HCH3  0   0.206  23.7498  50.9555  17.3881
 QL8  H29  H  HNH1  0   0.385  25.5328  48.9150  20.4079
 QL8  H30  H  HCH2  0   0.282  22.4034  48.2622  21.6872
 QL8  H31  H  HCH2  0   0.260  24.1178  48.4265  22.0370
 QL8  H32  H  HCH2  0   0.203  22.9133  50.2120  23.1146
 QL8  H33  H  HCH2  0   0.231  22.0790  50.6666  21.6284
 QL8  H34  H  HCH2  0   0.214  24.7418  53.0143  21.7916
 QL8  H35  H  HCH2  0   0.249  23.2787  52.7062  22.7186
 QL8  H36  H  HCH2  0   0.200  25.1808  53.0289  24.1843
 QL8  H37  H  HCH2  0   0.243  24.5694  51.3925  24.3827
 QL8  H38  H  HCH2  0   0.248  26.3506  49.9161  24.6004
 QL8  H39  H  HCH2  0   0.209  25.8436  49.6177  22.9436
 QL8  H40  H  HCH2  0   0.158  27.9947  48.6914  23.2535
 QL8  H41  H  HCH2  0   0.214  28.0872  50.0075  22.0806
 QL8  H42  H  HCH2  0   0.269  28.3804  50.9248  25.7515
 QL8  H43  H  HCH2  0   0.198  28.5839  49.1967  25.4614
 QL8  H44  H  HCH2  0   0.204  30.8625  51.2304  25.4579
 QL8  H45  H  HCH2  0   0.188  30.3683  50.2517  26.8405
 QL8  H46  H  HCH2  0   0.167  33.0382  50.0128  25.4679
 QL8  H47  H  HCH2  0   0.251  32.4487  49.0952  26.8563
 QL8  H48  H  HCH2  0   0.196  32.5352  46.9952  25.5391
 QL8  H49  H  HCH2  0   0.249  34.1006  47.7784  25.7703
 QL8  H50  H  HCH2  0   0.217  33.2163  45.9259  23.4496
 QL8  H51  H  HCH2  0   0.124  34.8289  46.5582  23.7871
 QL8  H52  H  HCH2  0   0.199  33.1123  47.3296  21.3831
 QL8  H53  H  HCH2  0   0.260  34.3476  46.0672  21.3607
 QL8  H54  H  HCH2  0   0.228  34.9872  47.8878  19.5623
 QL8  H55  H  HCH2  0   0.272  35.9586  49.1709  20.2695
 QL8  H56  H  HCR6  0   0.230  31.1536  50.8453  22.1081
 QL8  H57  H  HCR6  0   0.292  29.2756  52.3758  21.9587
 QL8  H58  H  HCR6  0   0.249  32.1989  51.6728  18.0347
 QL8  H59  H  HCR6  0   0.249  30.2886  53.2091  17.8631
 QL8  H60  H  HCH2  0   0.249  28.1714  54.5233  21.5633
 QL8  H61  H  HCH2  0   0.222  27.3066  53.0432  21.1201
 QL8  H62  H  HCH2  0   0.273  25.8296  54.9667  20.9618
 QL8  H63  H  HCH2  0   0.254  26.0385  54.2182  19.3909
 QL8  H64  H  HCH2  0   0.268  27.4734  56.7445  20.3615
 QL8  H65  H  HCH2  0   0.261  27.7234  56.0027  18.7967
 QL8  H66  H  HOH1  0   0.509  24.1177  59.3038  22.2609
 QL8  H67  H  HCH2  0   0.273  22.7420  60.1040  16.2199
 QL8  H68  H  HCH2  0   0.265  22.1604  59.4530  17.7510
 QL8  H69  H  HCH2  0   0.252  20.3437  59.7576  16.0124
 QL8  H70  H  HCH2  0   0.292  20.4541  58.1383  16.6730
 QL8  H71  H  HCH2  0   0.262  23.9639  56.7076  15.2308
 QL8  H72  H  HCH2  0   0.314  24.3578  58.3798  14.8522
 QL8  H73  H  HCR6  0   0.271  19.1575  58.7752  14.0944
 QL8  H74  H  HCR6  0   0.274  19.3796  57.8536  11.8141
 QL8  H75  H  HCR6  0   0.207  21.5123  56.8524  11.1068
 QL8  H76  H  HNH1  0   0.420  22.7915  54.9885  11.7960
 QL8  H77  H  HCR6  0   0.259  25.0442  51.3476   9.3013
 QL8  H78  H  HCR6  0   0.255  27.3030  50.6983   8.5214
 QL8  H79  H  HCR6  0   0.262  29.2483  52.1496   8.9583
 QL8  H80  H  HCR6  0   0.270  28.9810  54.2757  10.1893
 QL8  C12  C  CH2   0  -0.338  31.4432  47.1050  18.2378
 QL8  C28  C  CH3   0  -0.674  26.2338  50.3325  16.3916
 QL8  O16  O  O     0  -0.493  29.3625  48.1983  16.7712

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
 QL8  C58  C57  aromatic  1.382  0.020  1.382
 QL8  C58  C59  aromatic  1.399  0.020  1.399
 QL8  C57  C54  aromatic  1.395  0.020  1.395
 QL8  C59  C60  aromatic  1.385  0.020  1.385
 QL8  C54  N53  aromatic  1.374  0.020  1.374
 QL8  C54  C55  aromatic  1.402  0.020  1.402
 QL8  N53  C52  aromatic  1.287  0.020  1.287
 QL8  C60  C55  aromatic  1.389  0.020  1.389
 QL8  C55  S56  aromatic  1.738  0.020  1.738
 QL8  C52  N51  single    1.371  0.020  1.371
 QL8  C52  S56  aromatic  1.748  0.020  1.748
 QL8  N51  C49  single    1.365  0.020  1.365
 QL8  C4   N5   aromatic  1.292  0.020  1.292
 QL8  C4   S3   aromatic  1.712  0.020  1.712
 QL8  C40  C39  aromatic  1.386  0.020  1.386
 QL8  C40  C41  aromatic  1.391  0.020  1.391
 QL8  N5   C1   aromatic  1.369  0.020  1.369
 QL8  C39  C44  aromatic  1.381  0.020  1.381
 QL8  S3   C2   aromatic  1.727  0.020  1.727
 QL8  C49  C41  single    1.489  0.020  1.489
 QL8  C49  O50  double    1.216  0.020  1.216
 QL8  C41  C42  aromatic  1.405  0.020  1.405
 QL8  C1   C2   aromatic  1.370  0.020  1.370
 QL8  C1   C72  single    1.492  0.020  1.492
 QL8  C2   C6   single    1.463  0.020  1.463
 QL8  C44  C43  aromatic  1.394  0.020  1.394
 QL8  C7   C6   aromatic  1.395  0.020  1.395
 QL8  C7   C8   aromatic  1.386  0.020  1.386
 QL8  C6   C11  aromatic  1.397  0.020  1.397
 QL8  C42  C43  aromatic  1.394  0.020  1.394
 QL8  C42  C45  single    1.511  0.020  1.511
 QL8  C8   C9   aromatic  1.390  0.020  1.390
 QL8  C43  C48  single    1.503  0.020  1.503
 QL8  C28  C25  single    1.530  0.020  1.530
 QL8  C11  C10  aromatic  1.385  0.020  1.385
 QL8  O16  C14  double    1.220  0.020  1.220
 QL8  C45  N46  single    1.446  0.020  1.446
 QL8  C9   C10  aromatic  1.392  0.020  1.392
 QL8  C9   C12  single    1.509  0.020  1.509
 QL8  C25  C29  single    1.531  0.020  1.531
 QL8  C25  C27  single    1.528  0.020  1.528
 QL8  C25  C24  single    1.559  0.020  1.559
 QL8  C48  C47  single    1.512  0.020  1.512
 QL8  C18  C19  single    1.518  0.020  1.518
 QL8  C18  N17  single    1.459  0.020  1.459
 QL8  C14  N13  single    1.340  0.020  1.340
 QL8  C14  C15  single    1.523  0.020  1.523
 QL8  C12  N13  single    1.442  0.020  1.442
 QL8  C20  C19  single    1.525  0.020  1.525
 QL8  C20  C15  single    1.532  0.020  1.532
 QL8  C19  O22  single    1.409  0.020  1.409
 QL8  N46  C47  single    1.452  0.020  1.452
 QL8  N46  C61  single    1.353  0.020  1.353
 QL8  N17  C15  single    1.454  0.020  1.454
 QL8  N17  C21  single    1.341  0.020  1.341
 QL8  S62  C61  aromatic  1.750  0.020  1.750
 QL8  S62  C63  aromatic  1.730  0.020  1.730
 QL8  C24  C21  single    1.528  0.020  1.528
 QL8  C24  N26  single    1.443  0.020  1.443
 QL8  C21  O23  double    1.227  0.020  1.227
 QL8  C61  N65  aromatic  1.294  0.020  1.294
 QL8  N26  C30  single    1.344  0.020  1.344
 QL8  C67  C66  single    1.531  0.020  1.531
 QL8  C67  C68  single    1.512  0.020  1.512
 QL8  N65  C64  aromatic  1.370  0.020  1.370
 QL8  C63  C66  single    1.493  0.020  1.493
 QL8  C63  C64  aromatic  1.364  0.020  1.364
 QL8  O69  C68  single    1.419  0.020  1.419
 QL8  O69  C70  single    1.341  0.020  1.341
 QL8  C73  C70  aromatic  1.398  0.020  1.398
 QL8  C73  C74  aromatic  1.379  0.020  1.379
 QL8  O32  C30  double    1.223  0.020  1.223
 QL8  C70  C77  aromatic  1.394  0.020  1.394
 QL8  C64  C91  single    1.474  0.020  1.474
 QL8  C30  C31  single    1.517  0.020  1.517
 QL8  C74  C75  aromatic  1.400  0.020  1.400
 QL8  C77  C76  aromatic  1.387  0.020  1.387
 QL8  C75  C76  aromatic  1.394  0.020  1.394
 QL8  C75  C90  single    1.424  0.020  1.424
 QL8  O34  C35  single    1.409  0.020  1.409
 QL8  O34  C33  single    1.408  0.020  1.408
 QL8  C90  C89  triple    1.206  0.020  1.206
 QL8  C35  C36  single    1.518  0.020  1.518
 QL8  C91  O93  double    1.209  0.020  1.209
 QL8  C91  O92  single    1.326  0.020  1.326
 QL8  C31  C33  single    1.522  0.020  1.522
 QL8  C89  C88  single    1.465  0.020  1.465
 QL8  C88  O87  single    1.402  0.020  1.402
 QL8  O37  C36  single    1.411  0.020  1.411
 QL8  O37  C38  single    1.407  0.020  1.407
 QL8  C86  O87  single    1.412  0.020  1.412
 QL8  C86  C85  single    1.507  0.020  1.507
 QL8  C38  C71  single    1.513  0.020  1.513
 QL8  C71  O78  single    1.405  0.020  1.405
 QL8  C85  O84  single    1.404  0.020  1.404
 QL8  O78  C79  single    1.409  0.020  1.409
 QL8  O84  C83  single    1.403  0.020  1.403
 QL8  C79  C80  single    1.508  0.020  1.508
 QL8  O81  C82  single    1.404  0.020  1.404
 QL8  O81  C80  single    1.404  0.020  1.404
 QL8  C82  C83  single    1.508  0.020  1.508
 QL8  C4   H1   single    0.930  0.020  1.080
 QL8  C7   H2   single    0.930  0.020  1.080
 QL8  C8   H3   single    0.930  0.020  1.080
 QL8  C10  H4   single    0.930  0.020  1.080
 QL8  C15  H5   single    0.970  0.020  1.090
 QL8  C20  H6   single    0.970  0.020  1.090
 QL8  C20  H7   single    0.970  0.020  1.090
 QL8  C24  H8   single    0.970  0.020  1.090
 QL8  C28  H9   single    0.970  0.020  1.090
 QL8  C28  H10  single    0.970  0.020  1.090
 QL8  C28  H11  single    0.970  0.020  1.090
 QL8  N13  H12  single    0.860  0.020  1.020
 QL8  C12  H13  single    0.970  0.020  1.090
 QL8  C12  H14  single    0.970  0.020  1.090
 QL8  C11  H15  single    0.930  0.020  1.080
 QL8  C72  H16  single    0.970  0.020  1.090
 QL8  C72  H17  single    0.970  0.020  1.090
 QL8  C72  H18  single    0.970  0.020  1.090
 QL8  C19  H19  single    0.970  0.020  1.090
 QL8  O22  H20  single    0.850  0.020  0.980
 QL8  C18  H21  single    0.970  0.020  1.090
 QL8  C18  H22  single    0.970  0.020  1.090
 QL8  C27  H23  single    0.970  0.020  1.090
 QL8  C27  H24  single    0.970  0.020  1.090
 QL8  C27  H25  single    0.970  0.020  1.090
 QL8  C29  H26  single    0.970  0.020  1.090
 QL8  C29  H27  single    0.970  0.020  1.090
 QL8  C29  H28  single    0.970  0.020  1.090
 QL8  N26  H29  single    0.860  0.020  1.020
 QL8  C31  H30  single    0.970  0.020  1.090
 QL8  C31  H31  single    0.970  0.020  1.090
 QL8  C33  H32  single    0.970  0.020  1.090
 QL8  C33  H33  single    0.970  0.020  1.090
 QL8  C35  H34  single    0.970  0.020  1.090
 QL8  C35  H35  single    0.970  0.020  1.090
 QL8  C36  H36  single    0.970  0.020  1.090
 QL8  C36  H37  single    0.970  0.020  1.090
 QL8  C38  H38  single    0.970  0.020  1.090
 QL8  C38  H39  single    0.970  0.020  1.090
 QL8  C71  H40  single    0.970  0.020  1.090
 QL8  C71  H41  single    0.970  0.020  1.090
 QL8  C79  H42  single    0.970  0.020  1.090
 QL8  C79  H43  single    0.970  0.020  1.090
 QL8  C80  H44  single    0.970  0.020  1.090
 QL8  C80  H45  single    0.970  0.020  1.090
 QL8  C82  H46  single    0.970  0.020  1.090
 QL8  C82  H47  single    0.970  0.020  1.090
 QL8  C83  H48  single    0.970  0.020  1.090
 QL8  C83  H49  single    0.970  0.020  1.090
 QL8  C85  H50  single    0.970  0.020  1.090
 QL8  C85  H51  single    0.970  0.020  1.090
 QL8  C86  H52  single    0.970  0.020  1.090
 QL8  C86  H53  single    0.970  0.020  1.090
 QL8  C88  H54  single    0.970  0.020  1.090
 QL8  C88  H55  single    0.970  0.020  1.090
 QL8  C76  H56  single    0.930  0.020  1.080
 QL8  C77  H57  single    0.930  0.020  1.080
 QL8  C74  H58  single    0.930  0.020  1.080
 QL8  C73  H59  single    0.930  0.020  1.080
 QL8  C68  H60  single    0.970  0.020  1.090
 QL8  C68  H61  single    0.970  0.020  1.090
 QL8  C67  H62  single    0.970  0.020  1.090
 QL8  C67  H63  single    0.970  0.020  1.090
 QL8  C66  H64  single    0.970  0.020  1.090
 QL8  C66  H65  single    0.970  0.020  1.090
 QL8  O92  H66  single    0.850  0.020  0.980
 QL8  C47  H67  single    0.970  0.020  1.090
 QL8  C47  H68  single    0.970  0.020  1.090
 QL8  C48  H69  single    0.970  0.020  1.090
 QL8  C48  H70  single    0.970  0.020  1.090
 QL8  C45  H71  single    0.970  0.020  1.090
 QL8  C45  H72  single    0.970  0.020  1.090
 QL8  C44  H73  single    0.930  0.020  1.080
 QL8  C39  H74  single    0.930  0.020  1.080
 QL8  C40  H75  single    0.930  0.020  1.080
 QL8  N51  H76  single    0.860  0.020  1.020
 QL8  C57  H77  single    0.930  0.020  1.080
 QL8  C58  H78  single    0.930  0.020  1.080
 QL8  C59  H79  single    0.930  0.020  1.080
 QL8  C60  H80  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
 QL8  H1   C4   S3   121.13  3.000
 QL8  H1   C4   N5   124.05  3.000
 QL8  S3   C4   N5   114.82  3.000
 QL8  C2   C6   C11  121.03  3.000
 QL8  C11  C6   C7   118.23  3.000
 QL8  C2   C6   C7   120.73  3.000
 QL8  H2   C7   C8   119.40  3.000
 QL8  H2   C7   C6   119.93  3.000
 QL8  C8   C7   C6   120.66  3.000
 QL8  H3   C8   C9   119.72  3.000
 QL8  H3   C8   C7   119.24  3.000
 QL8  C9   C8   C7   121.03  3.000
 QL8  H4   C10  C11  119.17  3.000
 QL8  H4   C10  C9   120.02  3.000
 QL8  C11  C10  C9   120.82  3.000
 QL8  H5   C15  N17  110.10  3.000
 QL8  H5   C15  C14  110.30  3.000
 QL8  N17  C15  C14  111.32  3.000
 QL8  H5   C15  C20  110.40  3.000
 QL8  N17  C15  C20  103.14  3.000
 QL8  C14  C15  C20  111.39  3.000
 QL8  H7   C20  H6   107.92  3.000
 QL8  H7   C20  C19  109.16  3.000
 QL8  H6   C20  C19  113.54  3.000
 QL8  H7   C20  C15  110.58  3.000
 QL8  H6   C20  C15  112.46  3.000
 QL8  C19  C20  C15  103.14  3.000
 QL8  O23  C21  N17  120.65  3.000
 QL8  O23  C21  C24  119.70  3.000
 QL8  N17  C21  C24  119.63  3.000
 QL8  H8   C24  N26  107.37  3.000
 QL8  H8   C24  C25  107.33  3.000
 QL8  N26  C24  C25  113.04  3.000
 QL8  H8   C24  C21  111.04  3.000
 QL8  N26  C24  C21  106.30  3.000
 QL8  C25  C24  C21  111.74  3.000
 QL8  N13  C14  O16  122.94  3.000
 QL8  N13  C14  C15  114.99  3.000
 QL8  O16  C14  C15  121.97  3.000
 QL8  H12  N13  C12  118.56  3.000
 QL8  H12  N13  C14  119.56  3.000
 QL8  C12  N13  C14  121.76  3.000
 QL8  C12  C9   C10  121.42  3.000
 QL8  C12  C9   C8   120.13  3.000
 QL8  C10  C9   C8   118.40  3.000
 QL8  H15  C11  C10  119.15  3.000
 QL8  H15  C11  C6   119.98  3.000
 QL8  C10  C11  C6   120.85  3.000
 QL8  S3   C2   C1   109.24  3.000
 QL8  C1   C2   C6   129.68  3.000
 QL8  S3   C2   C6   121.09  3.000
 QL8  N5   C1   C72  118.96  3.000
 QL8  C72  C1   C2   126.28  3.000
 QL8  N5   C1   C2   114.74  3.000
 QL8  H18  C72  H17  107.59  3.000
 QL8  H18  C72  H16  108.31  3.000
 QL8  H17  C72  H16  107.36  3.000
 QL8  H18  C72  C1   111.83  3.000
 QL8  H17  C72  C1   111.42  3.000
 QL8  H16  C72  C1   110.16  3.000
 QL8  C1   N5   C4   111.71  3.000
 QL8  C2   S3   C4    89.48  3.000
 QL8  H19  C19  C18  111.03  3.000
 QL8  H19  C19  O22  111.73  3.000
 QL8  C18  C19  O22  107.94  3.000
 QL8  H19  C19  C20  111.81  3.000
 QL8  O22  C19  C20  112.16  3.000
 QL8  C18  C19  C20  101.67  3.000
 QL8  H20  O22  C19  108.34  3.000
 QL8  H22  C18  H21  108.34  3.000
 QL8  H22  C18  N17  112.10  3.000
 QL8  H21  C18  N17  111.46  3.000
 QL8  H22  C18  C19  112.14  3.000
 QL8  H21  C18  C19  109.71  3.000
 QL8  N17  C18  C19  103.05  3.000
 QL8  C18  N17  C21  128.89  3.000
 QL8  C21  N17  C15  118.86  3.000
 QL8  C18  N17  C15  112.03  3.000
 QL8  C29  C25  C27  108.77  3.000
 QL8  C27  C25  C28  109.15  3.000
 QL8  C29  C25  C28  108.11  3.000
 QL8  C27  C25  C24  111.80  3.000
 QL8  C29  C25  C24  108.80  3.000
 QL8  C28  C25  C24  110.13  3.000
 QL8  H25  C27  H24  107.33  3.000
 QL8  H25  C27  H23  107.18  3.000
 QL8  H24  C27  H23  108.06  3.000
 QL8  H25  C27  C25  109.14  3.000
 QL8  H24  C27  C25  112.66  3.000
 QL8  H23  C27  C25  112.22  3.000
 QL8  H28  C29  H27  107.70  3.000
 QL8  H28  C29  H26  108.30  3.000
 QL8  H27  C29  H26  107.40  3.000
 QL8  H28  C29  C25  111.74  3.000
 QL8  H27  C29  C25  109.38  3.000
 QL8  H26  C29  C25  112.13  3.000
 QL8  H29  N26  C30  118.28  3.000
 QL8  H29  N26  C24  116.50  3.000
 QL8  C30  N26  C24  125.22  3.000
 QL8  C31  C30  O32  121.93  3.000
 QL8  C31  C30  N26  114.28  3.000
 QL8  O32  C30  N26  123.76  3.000
 QL8  H31  C31  H30  107.25  3.000
 QL8  H31  C31  C33  109.38  3.000
 QL8  H30  C31  C33  108.33  3.000
 QL8  H31  C31  C30  111.05  3.000
 QL8  H30  C31  C30  108.49  3.000
 QL8  C33  C31  C30  112.18  3.000
 QL8  H33  C33  H32  107.02  3.000
 QL8  H33  C33  O34  110.36  3.000
 QL8  H32  C33  O34  111.87  3.000
 QL8  H33  C33  C31  110.39  3.000
 QL8  H32  C33  C31  108.26  3.000
 QL8  O34  C33  C31  108.91  3.000
 QL8  C35  O34  C33  115.44  3.000
 QL8  H35  C35  H34  106.82  3.000
 QL8  H35  C35  C36  108.88  3.000
 QL8  H34  C35  C36  109.18  3.000
 QL8  H35  C35  O34  111.83  3.000
 QL8  H34  C35  O34  106.61  3.000
 QL8  C36  C35  O34  113.27  3.000
 QL8  H37  C36  H36  106.66  3.000
 QL8  H37  C36  O37  110.96  3.000
 QL8  H36  C36  O37  108.24  3.000
 QL8  H37  C36  C35  110.94  3.000
 QL8  H36  C36  C35  107.67  3.000
 QL8  O37  C36  C35  112.13  3.000
 QL8  C38  O37  C36  114.50  3.000
 QL8  H39  C38  H38  106.45  3.000
 QL8  H39  C38  C71  106.72  3.000
 QL8  H38  C38  C71  110.57  3.000
 QL8  H39  C38  O37  112.22  3.000
 QL8  H38  C38  O37  110.55  3.000
 QL8  C71  C38  O37  110.21  3.000
 QL8  H41  C71  H40  107.29  3.000
 QL8  H41  C71  O78  106.33  3.000
 QL8  H40  C71  O78  110.88  3.000
 QL8  H41  C71  C38  109.76  3.000
 QL8  H40  C71  C38  107.10  3.000
 QL8  O78  C71  C38  115.23  3.000
 QL8  C79  O78  C71  114.77  3.000
 QL8  H43  C79  H42  106.93  3.000
 QL8  H43  C79  C80  108.94  3.000
 QL8  H42  C79  C80  108.63  3.000
 QL8  H43  C79  O78  111.09  3.000
 QL8  H42  C79  O78  111.24  3.000
 QL8  C80  C79  O78  109.91  3.000
 QL8  H45  C80  H44  106.74  3.000
 QL8  H45  C80  O81  111.06  3.000
 QL8  H44  C80  O81  111.26  3.000
 QL8  H45  C80  C79  108.15  3.000
 QL8  H44  C80  C79  110.32  3.000
 QL8  O81  C80  C79  109.24  3.000
 QL8  C82  O81  C80  113.28  3.000
 QL8  H47  C82  H46  106.84  3.000
 QL8  H47  C82  C83  107.98  3.000
 QL8  H46  C82  C83  110.10  3.000
 QL8  H47  C82  O81  111.17  3.000
 QL8  H46  C82  O81  111.24  3.000
 QL8  C83  C82  O81  109.43  3.000
 QL8  H49  C83  H48  106.83  3.000
 QL8  H49  C83  O84  111.18  3.000
 QL8  H48  C83  O84  111.18  3.000
 QL8  H49  C83  C82  108.40  3.000
 QL8  H48  C83  C82  109.68  3.000
 QL8  O84  C83  C82  109.50  3.000
 QL8  C85  O84  C83  113.35  3.000
 QL8  H51  C85  H50  106.76  3.000
 QL8  H51  C85  C86  110.11  3.000
 QL8  H50  C85  C86  108.46  3.000
 QL8  H51  C85  O84  111.25  3.000
 QL8  H50  C85  O84  111.27  3.000
 QL8  C86  C85  O84  108.94  3.000
 QL8  H53  C86  H52  107.16  3.000
 QL8  H53  C86  O87  110.74  3.000
 QL8  H52  C86  O87  111.37  3.000
 QL8  H53  C86  C85  109.27  3.000
 QL8  H52  C86  C85  109.23  3.000
 QL8  O87  C86  C85  109.03  3.000
 QL8  C88  O87  C86  114.04  3.000
 QL8  H55  C88  H54  106.66  3.000
 QL8  H55  C88  C89  109.60  3.000
 QL8  H54  C88  C89  109.23  3.000
 QL8  H55  C88  O87  107.07  3.000
 QL8  H54  C88  O87  112.00  3.000
 QL8  C89  C88  O87  112.11  3.000
 QL8  C90  C89  C88  180.00  3.000
 QL8  C75  C90  C89  180.00  3.000
 QL8  C74  C75  C76  118.49  3.000
 QL8  C76  C75  C90  121.01  3.000
 QL8  C74  C75  C90  120.50  3.000
 QL8  H56  C76  C77  118.98  3.000
 QL8  H56  C76  C75  119.87  3.000
 QL8  C77  C76  C75  121.14  3.000
 QL8  H57  C77  C70  121.71  3.000
 QL8  H57  C77  C76  118.47  3.000
 QL8  C70  C77  C76  119.82  3.000
 QL8  H58  C74  C73  119.56  3.000
 QL8  H58  C74  C75  119.69  3.000
 QL8  C73  C74  C75  120.74  3.000
 QL8  H59  C73  C70  119.40  3.000
 QL8  H59  C73  C74  120.21  3.000
 QL8  C70  C73  C74  120.39  3.000
 QL8  O69  C70  C73  115.93  3.000
 QL8  C73  C70  C77  119.41  3.000
 QL8  O69  C70  C77  124.65  3.000
 QL8  C68  O69  C70  119.84  3.000
 QL8  H61  C68  H60  107.82  3.000
 QL8  H61  C68  C67  109.40  3.000
 QL8  H60  C68  C67  110.83  3.000
 QL8  H61  C68  O69  110.62  3.000
 QL8  H60  C68  O69  110.14  3.000
 QL8  C67  C68  O69  108.04  3.000
 QL8  H63  C67  H62  106.65  3.000
 QL8  H63  C67  C66  109.93  3.000
 QL8  H62  C67  C66  109.23  3.000
 QL8  H63  C67  C68  109.52  3.000
 QL8  H62  C67  C68  107.59  3.000
 QL8  C66  C67  C68  113.66  3.000
 QL8  H65  C66  H64  106.72  3.000
 QL8  H65  C66  C63  109.14  3.000
 QL8  H64  C66  C63  109.52  3.000
 QL8  H65  C66  C67  109.88  3.000
 QL8  H64  C66  C67  109.81  3.000
 QL8  C63  C66  C67  111.64  3.000
 QL8  S62  C63  C64  108.18  3.000
 QL8  C64  C63  C66  132.48  3.000
 QL8  S62  C63  C66  119.28  3.000
 QL8  N65  C64  C91  119.45  3.000
 QL8  C91  C64  C63  123.61  3.000
 QL8  N65  C64  C63  116.94  3.000
 QL8  O92  C91  O93  123.15  3.000
 QL8  O92  C91  C64  112.41  3.000
 QL8  O93  C91  C64  124.44  3.000
 QL8  H66  O92  C91  109.28  3.000
 QL8  C61  S62  C63   89.92  3.000
 QL8  N46  C61  N65  125.04  3.000
 QL8  N65  C61  S62  113.59  3.000
 QL8  N46  C61  S62  121.36  3.000
 QL8  C61  N65  C64  111.35  3.000
 QL8  C45  N46  C47  115.63  3.000
 QL8  C47  N46  C61  119.17  3.000
 QL8  C45  N46  C61  119.42  3.000
 QL8  H68  C47  H67  107.71  3.000
 QL8  H68  C47  C48  110.62  3.000
 QL8  H67  C47  C48  110.67  3.000
 QL8  H68  C47  N46  109.14  3.000
 QL8  H67  C47  N46  109.90  3.000
 QL8  C48  C47  N46  108.78  3.000
 QL8  H70  C48  H69  106.62  3.000
 QL8  H70  C48  C43  109.52  3.000
 QL8  H69  C48  C43  109.88  3.000
 QL8  H70  C48  C47  109.38  3.000
 QL8  H69  C48  C47  109.53  3.000
 QL8  C43  C48  C47  111.78  3.000
 QL8  C44  C43  C42  119.79  3.000
 QL8  C42  C43  C48  120.99  3.000
 QL8  C44  C43  C48  119.21  3.000
 QL8  C41  C42  C45  120.29  3.000
 QL8  C45  C42  C43  120.96  3.000
 QL8  C41  C42  C43  118.73  3.000
 QL8  H72  C45  H71  106.93  3.000
 QL8  H72  C45  C42  109.66  3.000
 QL8  H71  C45  C42  108.40  3.000
 QL8  H72  C45  N46  110.43  3.000
 QL8  H71  C45  N46  108.70  3.000
 QL8  C42  C45  N46  112.53  3.000
 QL8  H73  C44  C39  119.82  3.000
 QL8  H73  C44  C43  118.87  3.000
 QL8  C39  C44  C43  121.31  3.000
 QL8  H74  C39  C40  120.17  3.000
 QL8  H74  C39  C44  120.54  3.000
 QL8  C40  C39  C44  119.28  3.000
 QL8  H75  C40  C41  120.41  3.000
 QL8  H75  C40  C39  119.32  3.000
 QL8  C41  C40  C39  120.26  3.000
 QL8  C49  C41  C40  118.31  3.000
 QL8  C49  C41  C42  121.02  3.000
 QL8  C40  C41  C42  120.61  3.000
 QL8  N51  C49  O50  121.12  3.000
 QL8  O50  C49  C41  123.84  3.000
 QL8  N51  C49  C41  115.03  3.000
 QL8  H76  N51  C52  115.03  3.000
 QL8  H76  N51  C49  119.98  3.000
 QL8  C52  N51  C49  124.93  3.000
 QL8  S56  C52  N53  116.92  3.000
 QL8  S56  C52  N51  122.06  3.000
 QL8  N53  C52  N51  121.02  3.000
 QL8  C54  N53  C52  110.55  3.000
 QL8  C57  C54  C55  119.56  3.000
 QL8  C55  C54  N53  114.98  3.000
 QL8  C57  C54  N53  125.46  3.000
 QL8  C60  C55  S56  128.55  3.000
 QL8  S56  C55  C54  109.68  3.000
 QL8  C60  C55  C54  121.77  3.000
 QL8  C55  S56  C52   87.86  3.000
 QL8  H77  C57  C58  121.19  3.000
 QL8  H77  C57  C54  119.98  3.000
 QL8  C58  C57  C54  118.82  3.000
 QL8  H78  C58  C59  119.42  3.000
 QL8  H78  C58  C57  119.52  3.000
 QL8  C59  C58  C57  121.05  3.000
 QL8  H79  C59  C60  119.47  3.000
 QL8  H79  C59  C58  119.69  3.000
 QL8  C60  C59  C58  120.84  3.000
 QL8  H80  C60  C59  120.81  3.000
 QL8  H80  C60  C55  121.23  3.000
 QL8  C59  C60  C55  117.95  3.000
 QL8  H14  C12  H13  106.43  3.000
 QL8  H14  C12  C9   109.53  3.000
 QL8  H13  C12  C9   109.45  3.000
 QL8  H14  C12  N13  110.24  3.000
 QL8  H13  C12  N13  106.93  3.000
 QL8  C9   C12  N13  113.96  3.000
 QL8  H11  C28  H10  107.35  3.000
 QL8  H11  C28  H9   107.34  3.000
 QL8  H10  C28  H9   108.47  3.000
 QL8  H11  C28  C25  109.61  3.000
 QL8  H10  C28  C25  111.45  3.000
 QL8  H9   C28  C25  112.41  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
 QL8  CONST_01   C2   C1   N5   C4      0.00   0.0  0
 QL8  CONST_02   C1   C2   S3   C4      0.00   0.0  0
 QL8  CONST_03   C6   C2   S3   C4    180.00   0.0  0
 QL8  CONST_04   N5   C1   C2   C6    180.00   0.0  0
 QL8  CONST_05   C9   C8   C7   C6      0.00   0.0  0
 QL8  CONST_06   C9   C10  C11  C6      0.00   0.0  0
 QL8  CONST_09   C10  C11  C6   C7      0.00   0.0  0
 QL8  CONST_10   C10  C9   C8   C7      0.00   0.0  0
 QL8  CONST_11   C2   C6   C7   C8    180.00   0.0  0
 QL8  CONST_12   C11  C6   C7   C8      0.00   0.0  0
 QL8  CONST_13   C11  C10  C9   C8      0.00   0.0  0
 QL8  CONST_14   C2   C6   C11  C10   180.00   0.0  0
 QL8  CONST_17   N5   C4   S3   C2      0.00   0.0  0
 QL8  CONST_18   S3   C4   N5   C1      0.00   0.0  0
 QL8  CONST_19   S3   C2   C1   N5      0.00   0.0  0
 QL8  CONST_20   C70  C73  C74  C75     0.00   0.0  0
 QL8  CONST_21   C70  C77  C76  C75     0.00   0.0  0
 QL8  CONST_22   C73  C70  C77  C76     0.00   0.0  0
 QL8  CONST_23   C73  C74  C75  C76     0.00   0.0  0
 QL8  CONST_24   C74  C73  C70  C77     0.00   0.0  0
 QL8  CONST_25   C74  C75  C76  C77     0.00   0.0  0
 QL8  CONST_26   N65  C61  S62  C63     0.00   0.0  0
 QL8  CONST_27   C61  N65  C64  C63     0.00   0.0  0
 QL8  CONST_28   S62  C61  N65  C64     0.00   0.0  0
 QL8  CONST_29   C61  S62  C63  C64     0.00   0.0  0
 QL8  CONST_30   N65  C64  C63  S62     0.00   0.0  0
 QL8  CONST_32   C40  C39  C44  C43     0.00   0.0  0
 QL8  CONST_33   C40  C41  C42  C43     0.00   0.0  0
 QL8  CONST_34   C39  C40  C41  C42     0.00   0.0  0
 QL8  CONST_35   C39  C44  C43  C42     0.00   0.0  0
 QL8  CONST_36   C41  C40  C39  C44     0.00   0.0  0
 QL8  CONST_37   C41  C42  C43  C44     0.00   0.0  0
 QL8  CONST_38   C57  C54  N53  C52   180.00   0.0  0
 QL8  CONST_39   C55  C54  N53  C52     0.00   0.0  0
 QL8  CONST_40   C54  C55  S56  C52     0.00   0.0  0
 QL8  CONST_41   C60  C55  S56  C52   180.00   0.0  0
 QL8  CONST_42   C58  C57  C54  N53   180.00   0.0  0
 QL8  CONST_43   C60  C55  C54  N53   180.00   0.0  0
 QL8  CONST_44   S56  C55  C54  N53     0.00   0.0  0
 QL8  CONST_45   C55  S56  C52  N53     0.00   0.0  0
 QL8  CONST_46   C59  C58  C57  C54     0.00   0.0  0
 QL8  CONST_47   S56  C52  N53  C54     0.00   0.0  0
 QL8  CONST_48   C59  C60  C55  C54     0.00   0.0  0
 QL8  CONST_49   C58  C57  C54  C55     0.00   0.0  0
 QL8  CONST_50   C58  C59  C60  C55     0.00   0.0  0
 QL8  CONST_51   C57  C54  C55  S56   180.00   0.0  0
 QL8  CONST_52   C59  C60  C55  S56   180.00   0.0  0
 QL8  CONST_53   C60  C59  C58  C57     0.00   0.0  0
 QL8  CONST_54   C60  C55  C54  C57     0.00   0.0  0
 QL8  CONST_55   N46  C61  S62  C63   180.00   0.0  0
 QL8  CONST_56   N46  C61  N65  C64   180.00   0.0  0
 QL8  CONST_57   C72  C1   N5   C4    180.00   0.0  0
 QL8  CONST_58   C72  C1   C2   C6      0.00   0.0  0
 QL8  CONST_59   C12  C9   C8   C7    180.00   0.0  0
 QL8  CONST_60   C11  C10  C9   C12   180.00   0.0  0
 QL8  CONST_61   S3   C2   C1   C72   180.00   0.0  0
 QL8  CONST_62   C73  C74  C75  C90   180.00   0.0  0
 QL8  CONST_63   C77  C76  C75  C90   180.00   0.0  0
 QL8  CONST_64   O69  C70  C77  C76   180.00   0.0  0
 QL8  CONST_65   O69  C70  C73  C74   180.00   0.0  0
 QL8  CONST_66   C61  S62  C63  C66   180.00   0.0  0
 QL8  CONST_67   N65  C64  C63  C66   180.00   0.0  0
 QL8  CONST_68   C61  N65  C64  C91   180.00   0.0  0
 QL8  CONST_69   S62  C63  C64  C91   180.00   0.0  0
 QL8  CONST_70   C49  C41  C42  C43   180.00   0.0  0
 QL8  CONST_71   C49  C41  C42  C45     0.00   0.0  0
 QL8  CONST_72   C49  C41  C40  C39   180.00   0.0  0
 QL8  CONST_73   C54  N53  C52  N51   180.00   0.0  0
 QL8  CONST_74   C55  S56  C52  N51   180.00   0.0  0
 QL8  CONST_75   H3   C8   C7   C6    180.00   0.0  0
 QL8  CONST_76   H4   C10  C11  C6    180.00   0.0  0
 QL8  CONST_77   H15  C11  C6   C7    180.00   0.0  0
 QL8  CONST_78   H4   C10  C9   C8    180.00   0.0  0
 QL8  CONST_79   H3   C8   C9   C10   180.00   0.0  0
 QL8  CONST_80   H2   C7   C8   C9    180.00   0.0  0
 QL8  CONST_81   H15  C11  C10  C9    180.00   0.0  0
 QL8  CONST_82   H2   C7   C6   C11   180.00   0.0  0
 QL8  CONST_83   H1   C4   S3   C2    180.00   0.0  0
 QL8  CONST_84   H2   C7   C6   C2      0.00   0.0  0
 QL8  CONST_85   H15  C11  C6   C2      0.00   0.0  0
 QL8  CONST_86   H1   C4   N5   C1    180.00   0.0  0
 QL8  CONST_87   H59  C73  C74  C75   180.00   0.0  0
 QL8  CONST_88   H57  C77  C76  C75   180.00   0.0  0
 QL8  CONST_89   H58  C74  C75  C76   180.00   0.0  0
 QL8  CONST_90   H59  C73  C70  C77   180.00   0.0  0
 QL8  CONST_91   H56  C76  C75  C74   180.00   0.0  0
 QL8  CONST_92   H57  C77  C70  C73   180.00   0.0  0
 QL8  CONST_93   H58  C74  C73  C70   180.00   0.0  0
 QL8  CONST_94   H56  C76  C77  C70   180.00   0.0  0
 QL8  CONST_95   H73  C44  C43  C48     0.00   0.0  0
 QL8  CONST_96   H74  C39  C44  C43   180.00   0.0  0
 QL8  CONST_97   H75  C40  C41  C42   180.00   0.0  0
 QL8  CONST_98   H73  C44  C43  C42   180.00   0.0  0
 QL8  CONST_99   H75  C40  C39  C44   180.00   0.0  0
 QL8  CONST_100  H73  C44  C39  C40   180.00   0.0  0
 QL8  CONST_101  H74  C39  C40  C41   180.00   0.0  0
 QL8  CONST_102  H77  C57  C54  N53     0.00   0.0  0
 QL8  CONST_103  H78  C58  C57  C54   180.00   0.0  0
 QL8  CONST_104  H80  C60  C55  C54   180.00   0.0  0
 QL8  CONST_105  H77  C57  C54  C55   180.00   0.0  0
 QL8  CONST_106  H79  C59  C60  C55   180.00   0.0  0
 QL8  CONST_107  H80  C60  C55  S56     0.00   0.0  0
 QL8  CONST_108  H79  C59  C58  C57   180.00   0.0  0
 QL8  CONST_109  H80  C60  C59  C58   180.00   0.0  0
 QL8  CONST_110  H77  C57  C58  C59   180.00   0.0  0
 QL8  CONST_111  H78  C58  C59  C60   180.00   0.0  0
 QL8  CONST_112  C24  C21  N17  C15   180.00   0.0  0
 QL8  CONST_113  O23  C21  N17  C15     0.00   0.0  0
 QL8  CONST_114  C18  N17  C21  C24     0.00   0.0  0
 QL8  CONST_115  O23  C21  N17  C18   180.00   0.0  0
 QL8  CONST_116  C52  N51  C49  C41   180.00   0.0  0
 QL8  CONST_117  N53  C52  N51  C49   180.00   0.0  0
 QL8  CONST_118  S56  C52  N51  C49     0.00   0.0  0
 QL8  CONST_119  H76  N51  C52  N53     0.00   0.0  0
 QL8  CONST_120  H76  N51  C52  S56   180.00   0.0  0
 QL8  CONST_121  C12  N13  C14  C15   180.00   0.0  0
 QL8  CONST_122  C52  N51  C49  O50     0.00   0.0  0
 QL8  CONST_123  H12  N13  C14  C15     0.00   0.0  0
 QL8  CONST_124  H76  N51  C49  C41     0.00   0.0  0
 QL8  CONST_125  H66  O92  C91  C64   180.00   0.0  0
 QL8  CONST_126  O32  C30  N26  C24     0.00   0.0  0
 QL8  CONST_127  C31  C30  N26  C24   180.00   0.0  0
 QL8  CONST_128  C12  N13  C14  O16     0.00   0.0  0
 QL8  CONST_129  H12  N13  C14  O16   180.00   0.0  0
 QL8  CONST_130  H29  N26  C30  O32   180.00   0.0  0
 QL8  CONST_131  H29  N26  C30  C31     0.00   0.0  0
 QL8  CONST_132  H76  N51  C49  O50   180.00   0.0  0
 QL8  CONST_133  H66  O92  C91  O93     0.00   0.0  0
 QL8  Var_01     C19  C18  N17  C15    18.66  30.0  1
 QL8  Var_02     C45  N46  C61  S62   -13.04  30.0  1
 QL8  Var_03     C47  N46  C61  S62  -165.11  30.0  1
 QL8  Var_04     C48  C47  N46  C61  -143.15  30.0  1
 QL8  Var_05     C45  N46  C61  N65   167.71  30.0  1
 QL8  Var_06     C47  N46  C61  N65    15.64  30.0  1
 QL8  Var_07     C41  C42  C45  N46  -168.80  30.0  1
 QL8  Var_08     C43  C42  C45  N46     9.76  30.0  1
 QL8  Var_09     C43  C48  C47  N46   -50.02  30.0  1
 QL8  Var_10     C44  C43  C48  C47  -159.55  30.0  1
 QL8  Var_11     C42  C43  C48  C47    21.07  30.0  1
 QL8  Var_12     C42  C45  N46  C47   -42.42  30.0  1
 QL8  Var_13     C45  N46  C47  C48    63.76  30.0  1
 QL8  Var_14     C19  C18  N17  C21  -155.76  30.0  1
 QL8  Var_15     H21  C18  N17  C15   -98.92  30.0  1
 QL8  Var_16     H22  C18  N17  C15   139.44  30.0  1
 QL8  Var_17     H71  C45  N46  C61    44.48  30.0  1
 QL8  Var_18     H72  C45  N46  C61   -72.52  30.0  1
 QL8  Var_19     H67  C47  N46  C61    95.54  30.0  1
 QL8  Var_20     H68  C47  N46  C61   -22.37  30.0  1
 QL8  Var_21     H69  C48  C47  N46  -172.04  30.0  1
 QL8  Var_22     H70  C48  C47  N46    71.44  30.0  1
 QL8  Var_23     H71  C45  N46  C47  -162.50  30.0  1
 QL8  Var_24     H72  C45  N46  C47    80.50  30.0  1
 QL8  Var_25     H71  C45  C42  C43   130.01  30.0  1
 QL8  Var_26     H72  C45  C42  C43  -113.59  30.0  1
 QL8  Var_27     H67  C47  C48  C43    70.81  30.0  1
 QL8  Var_28     H68  C47  C48  C43  -169.89  30.0  1
 QL8  Var_29     H69  C48  C43  C42   142.90  30.0  1
 QL8  Var_30     H70  C48  C43  C42  -100.31  30.0  1
 QL8  Var_31     H67  C47  N46  C45   -57.55  30.0  1
 QL8  Var_32     H68  C47  N46  C45  -175.46  30.0  1
 QL8  Var_33     H69  C48  C43  C44   -37.72  30.0  1
 QL8  Var_34     H70  C48  C43  C44    79.07  30.0  1
 QL8  Var_35     H71  C45  C42  C41   -48.55  30.0  1
 QL8  Var_36     H72  C45  C42  C41    67.86  30.0  1
 QL8  Var_37     N13  C12  C9   C8    142.66  30.0  2
 QL8  Var_38     N13  C12  C9   C10   -39.58  30.0  2
 QL8  Var_39     C68  O69  C70  C77    -2.30  30.0  2
 QL8  Var_40     C68  O69  C70  C73   177.04  30.0  2
 QL8  Var_41     S62  C63  C66  C67   -90.59  30.0  1
 QL8  Var_42     C64  C63  C66  C67    86.30  30.0  1
 QL8  Var_43     O93  C91  C64  C63    -5.11  30.0  2
 QL8  Var_44     O92  C91  C64  C63   175.07  30.0  2
 QL8  Var_45     N65  C64  C91  O93   175.62  30.0  2
 QL8  Var_46     N65  C64  C91  O92    -4.19  30.0  2
 QL8  Var_47     N51  C49  C41  C42   135.49  30.0  2
 QL8  Var_48     O50  C49  C41  C42   -43.84  30.0  2
 QL8  Var_49     N51  C49  C41  C40   -47.38  30.0  2
 QL8  Var_50     O50  C49  C41  C40   133.29  30.0  2
 QL8  Var_51     H13  C12  C9   C8    -97.68  30.0  2
 QL8  Var_52     H14  C12  C9   C8     18.66  30.0  2
 QL8  Var_53     H13  C12  C9   C10    80.08  30.0  2
 QL8  Var_54     H14  C12  C9   C10  -163.58  30.0  2
 QL8  Var_55     H21  C18  N17  C21    86.66  30.0  1
 QL8  Var_56     H22  C18  N17  C21   -34.98  30.0  1
 QL8  Var_57     H16  C72  C1   C2    141.56  30.0  2
 QL8  Var_58     H17  C72  C1   C2    -99.39  30.0  2
 QL8  Var_59     H18  C72  C1   C2     21.06  30.0  2
 QL8  Var_60     H16  C72  C1   N5    -36.77  30.0  2
 QL8  Var_61     H17  C72  C1   N5     82.28  30.0  2
 QL8  Var_62     H18  C72  C1   N5   -157.27  30.0  2
 QL8  Var_63     H64  C66  C63  C64   -35.54  30.0  2
 QL8  Var_64     H65  C66  C63  C64  -152.03  30.0  2
 QL8  Var_65     H64  C66  C63  S62   147.57  30.0  2
 QL8  Var_66     H65  C66  C63  S62    31.08  30.0  2
 QL8  Var_67     C9   C12  N13  C14   -70.07  30.0  1
 QL8  Var_68     C75  C90  C89  C88  -135.77  30.0  2
 QL8  Var_69     C67  C68  O69  C70  -170.89  30.0  3
 QL8  Var_70     C63  C66  C67  C68   179.99  30.0  3
 QL8  Var_71     H12  N13  C12  C9    113.89  30.0  3
 QL8  Var_72     H60  C68  O69  C70    67.92  30.0  3
 QL8  Var_73     H61  C68  O69  C70   -51.17  30.0  3
 QL8  Var_74     H62  C67  C66  C63   -59.86  30.0  1
 QL8  Var_75     H63  C67  C66  C63    56.84  30.0  1
 QL8  Var_76     C33  C31  C30  N26    94.80  30.0  3
 QL8  Var_77     O34  C33  C31  C30   -54.19  30.0  3
 QL8  Var_78     C33  C31  C30  O32   -83.49  30.0  3
 QL8  Var_79     C35  O34  C33  C31  -159.03  30.0  1
 QL8  Var_80     C36  C35  O34  C33    86.34  30.0  3
 QL8  Var_81     O37  C36  C35  O34    58.41  30.0  3
 QL8  Var_82     C38  O37  C36  C35  -100.30  30.0  1
 QL8  Var_83     C71  C38  O37  C36   177.01  30.0  3
 QL8  Var_84     O78  C71  C38  O37    58.59  30.0  3
 QL8  Var_85     C79  O78  C71  C38    61.11  30.0  3
 QL8  Var_86     C80  C79  O78  C71   151.47  30.0  3
 QL8  Var_87     O81  C80  C79  O78   -68.11  30.0  3
 QL8  Var_88     C82  O81  C80  C79  -175.55  30.0  2
 QL8  Var_89     C83  C82  O81  C80   175.29  30.0  3
 QL8  Var_90     O84  C83  C82  O81    65.71  30.0  3
 QL8  Var_91     C85  O84  C83  C82  -177.23  30.0  2
 QL8  Var_92     C86  C85  O84  C83  -177.21  30.0  2
 QL8  Var_93     O87  C86  C85  O84    68.35  30.0  2
 QL8  Var_94     C88  O87  C86  C85  -158.77  30.0  3
 QL8  Var_95     C89  C88  O87  C86    72.04  30.0  2
 QL8  Var_96     C90  C89  C88  O87     0.15  30.0  2
 QL8  Var_97     C66  C67  C68  O69   -59.46  30.0  1
 QL8  Var_98     H9   C28  C25  C24   -62.50  30.0  3
 QL8  Var_99     H10  C28  C25  C24    59.52  30.0  3
 QL8  Var_100    H11  C28  C25  C24   178.22  30.0  3
 QL8  Var_101    H26  C29  C25  C24    63.88  30.0  3
 QL8  Var_102    H27  C29  C25  C24  -177.09  30.0  3
 QL8  Var_103    H28  C29  C25  C24   -57.93  30.0  3
 QL8  Var_104    H23  C27  C25  C24   -55.74  30.0  3
 QL8  Var_105    H24  C27  C25  C24    66.49  30.0  3
 QL8  Var_106    H25  C27  C25  C24  -174.39  30.0  3
 QL8  Var_107    H26  C29  C25  C28  -176.52  30.0  3
 QL8  Var_108    H27  C29  C25  C28   -57.49  30.0  3
 QL8  Var_109    H28  C29  C25  C28    61.66  30.0  3
 QL8  Var_110    H23  C27  C25  C28  -177.83  30.0  3
 QL8  Var_111    H24  C27  C25  C28   -55.60  30.0  3
 QL8  Var_112    H25  C27  C25  C28    63.52  30.0  3
 QL8  Var_113    H13  C12  N13  C14   168.85  30.0  1
 QL8  Var_114    H14  C12  N13  C14    53.55  30.0  1
 QL8  Var_115    H9   C28  C25  C27    60.59  30.0  3
 QL8  Var_116    H10  C28  C25  C27  -177.39  30.0  3
 QL8  Var_117    H11  C28  C25  C27   -58.69  30.0  3
 QL8  Var_118    H26  C29  C25  C27   -58.12  30.0  3
 QL8  Var_119    H27  C29  C25  C27    60.91  30.0  3
 QL8  Var_120    H28  C29  C25  C27  -179.93  30.0  3
 QL8  Var_121    H9   C28  C25  C29   178.74  30.0  3
 QL8  Var_122    H10  C28  C25  C29   -59.23  30.0  3
 QL8  Var_123    H11  C28  C25  C29    59.46  30.0  3
 QL8  Var_124    H23  C27  C25  C29    64.43  30.0  3
 QL8  Var_125    H24  C27  C25  C29  -173.34  30.0  3
 QL8  Var_126    H25  C27  C25  C29   -54.23  30.0  3
 QL8  Var_127    H30  C31  C30  N26  -145.57  30.0  3
 QL8  Var_128    H31  C31  C30  N26   -27.94  30.0  3
 QL8  Var_129    H32  C33  C31  C30  -176.03  30.0  3
 QL8  Var_130    H33  C33  C31  C30    67.13  30.0  3
 QL8  Var_131    H30  C31  C30  O32    36.14  30.0  3
 QL8  Var_132    H31  C31  C30  O32   153.77  30.0  3
 QL8  Var_133    H34  C35  O34  C33  -153.56  30.0  3
 QL8  Var_134    H35  C35  O34  C33   -37.15  30.0  3
 QL8  Var_135    H36  C36  C35  O34   177.36  30.0  3
 QL8  Var_136    H37  C36  C35  O34   -66.28  30.0  3
 QL8  Var_137    H30  C31  C33  O34  -173.91  30.0  1
 QL8  Var_138    H31  C31  C33  O34    69.50  30.0  1
 QL8  Var_139    H32  C33  O34  C35   -39.40  30.0  3
 QL8  Var_140    H33  C33  O34  C35    79.64  30.0  3
 QL8  Var_141    H38  C38  O37  C36   -60.46  30.0  3
 QL8  Var_142    H39  C38  O37  C36    58.22  30.0  3
 QL8  Var_143    H34  C35  C36  O37   -60.22  30.0  2
 QL8  Var_144    H35  C35  C36  O37  -176.51  30.0  2
 QL8  Var_145    H40  C71  C38  O37  -177.55  30.0  3
 QL8  Var_146    H41  C71  C38  O37   -61.38  30.0  3
 QL8  Var_147    H36  C36  O37  C38   141.08  30.0  3
 QL8  Var_148    H37  C36  O37  C38    24.37  30.0  3
 QL8  Var_149    H42  C79  O78  C71   -88.18  30.0  3
 QL8  Var_150    H43  C79  O78  C71    30.82  30.0  3
 QL8  Var_151    H38  C38  C71  O78   -63.93  30.0  2
 QL8  Var_152    H39  C38  C71  O78  -179.31  30.0  2
 QL8  Var_153    H44  C80  C79  O78    54.49  30.0  3
 QL8  Var_154    H45  C80  C79  O78   170.90  30.0  3
 QL8  Var_155    H40  C71  O78  C79   -60.73  30.0  1
 QL8  Var_156    H41  C71  O78  C79  -177.05  30.0  1
 QL8  Var_157    H46  C82  O81  C80   -62.83  30.0  3
 QL8  Var_158    H47  C82  O81  C80    56.11  30.0  3
 QL8  Var_159    H48  C83  C82  O81   -56.55  30.0  3
 QL8  Var_160    H49  C83  C82  O81  -172.84  30.0  3
 QL8  Var_161    H42  C79  C80  O81   169.97  30.0  2
 QL8  Var_162    H43  C79  C80  O81    53.83  30.0  2
 QL8  Var_163    H44  C80  O81  C82    62.41  30.0  3
 QL8  Var_164    H45  C80  O81  C82   -56.34  30.0  3
 QL8  Var_165    H50  C85  O84  C83    63.26  30.0  2
 QL8  Var_166    H51  C85  O84  C83   -55.64  30.0  2
 QL8  Var_167    H52  C86  C85  O84   -53.56  30.0  2
 QL8  Var_168    H53  C86  C85  O84  -170.50  30.0  2
 QL8  Var_169    H46  C82  C83  O84   -56.85  30.0  1
 QL8  Var_170    H47  C82  C83  O84  -173.15  30.0  1
 QL8  Var_171    H48  C83  O84  C85   -55.88  30.0  3
 QL8  Var_172    H49  C83  O84  C85    63.01  30.0  3
 QL8  Var_173    H54  C88  O87  C86   -51.16  30.0  2
 QL8  Var_174    H55  C88  O87  C86  -167.73  30.0  2
 QL8  Var_175    H50  C85  C86  O87  -170.39  30.0  3
 QL8  Var_176    H51  C85  C86  O87   -53.91  30.0  3
 QL8  Var_177    H52  C86  O87  C88   -38.17  30.0  2
 QL8  Var_178    H53  C86  O87  C88    80.98  30.0  2
 QL8  Var_179    H54  C88  C89  C90   124.89  30.0  3
 QL8  Var_180    H55  C88  C89  C90  -118.60  30.0  3
 QL8  Var_181    H62  C67  C68  O69   179.47  30.0  1
 QL8  Var_182    H63  C67  C68  O69    63.92  30.0  1
 QL8  Var_183    H64  C66  C67  C68   -58.34  30.0  3
 QL8  Var_184    H65  C66  C67  C68    58.75  30.0  3
 QL8  Var_185    H60  C68  C67  C66    61.29  30.0  3
 QL8  Var_186    H61  C68  C67  C66  -179.95  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
 QL8  chir_01  C15  C14  C20  N17  positiv
 QL8  chir_02  C24  N26  C25  C21  negativ
 QL8  chir_03  C19  O22  C20  C18  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
 QL8  plan-1   C4   0.020
 QL8  plan-1   C6   0.020
 QL8  plan-1   C2   0.020
 QL8  plan-1   C1   0.020
 QL8  plan-1   C72  0.020
 QL8  plan-1   N5   0.020
 QL8  plan-1   S3   0.020
 QL8  plan-1   H1   0.020
 QL8  plan-2   C41  0.020
 QL8  plan-2   C49  0.020
 QL8  plan-2   O50  0.020
 QL8  plan-2   N51  0.020
 QL8  plan-2   C52  0.020
 QL8  plan-2   H76  0.020
 QL8  plan-3   C64  0.020
 QL8  plan-3   C91  0.020
 QL8  plan-3   O93  0.020
 QL8  plan-3   O92  0.020
 QL8  plan-3   H66  0.020
 QL8  plan-4   C48  0.020
 QL8  plan-4   C43  0.020
 QL8  plan-4   C42  0.020
 QL8  plan-4   C45  0.020
 QL8  plan-4   C44  0.020
 QL8  plan-4   C39  0.020
 QL8  plan-4   C40  0.020
 QL8  plan-4   C41  0.020
 QL8  plan-4   C49  0.020
 QL8  plan-4   H73  0.020
 QL8  plan-4   H74  0.020
 QL8  plan-4   H75  0.020
 QL8  plan-5   C66  0.020
 QL8  plan-5   C63  0.020
 QL8  plan-5   C64  0.020
 QL8  plan-5   C91  0.020
 QL8  plan-5   S62  0.020
 QL8  plan-5   C61  0.020
 QL8  plan-5   N65  0.020
 QL8  plan-5   N46  0.020
 QL8  plan-6   C6   0.020
 QL8  plan-6   C7   0.020
 QL8  plan-6   C8   0.020
 QL8  plan-6   C10  0.020
 QL8  plan-6   C9   0.020
 QL8  plan-6   C11  0.020
 QL8  plan-6   C2   0.020
 QL8  plan-6   H2   0.020
 QL8  plan-6   H3   0.020
 QL8  plan-6   H4   0.020
 QL8  plan-6   H15  0.020
 QL8  plan-6   C12  0.020
 QL8  plan-7   C89  0.020
 QL8  plan-7   C90  0.020
 QL8  plan-7   C75  0.020
 QL8  plan-7   C76  0.020
 QL8  plan-7   C77  0.020
 QL8  plan-7   C74  0.020
 QL8  plan-7   C73  0.020
 QL8  plan-7   C70  0.020
 QL8  plan-7   O69  0.020
 QL8  plan-7   H56  0.020
 QL8  plan-7   H57  0.020
 QL8  plan-7   H58  0.020
 QL8  plan-7   H59  0.020
 QL8  plan-8   N51  0.020
 QL8  plan-8   C52  0.020
 QL8  plan-8   N53  0.020
 QL8  plan-8   C54  0.020
 QL8  plan-8   C55  0.020
 QL8  plan-8   S56  0.020
 QL8  plan-8   C57  0.020
 QL8  plan-8   C58  0.020
 QL8  plan-8   C59  0.020
 QL8  plan-8   C60  0.020
 QL8  plan-8   H77  0.020
 QL8  plan-8   H78  0.020
 QL8  plan-8   H79  0.020
 QL8  plan-8   H80  0.020
 QL8  plan-9   C15  0.020
 QL8  plan-9   C21  0.020
 QL8  plan-9   C24  0.020
 QL8  plan-9   C18  0.020
 QL8  plan-9   N17  0.020
 QL8  plan-9   O23  0.020
 QL8  plan-10  C15  0.020
 QL8  plan-10  C14  0.020
 QL8  plan-10  N13  0.020
 QL8  plan-10  H12  0.020
 QL8  plan-10  C12  0.020
 QL8  plan-10  O16  0.020
 QL8  plan-11  C24  0.020
 QL8  plan-11  N26  0.020
 QL8  plan-11  C30  0.020
 QL8  plan-11  O32  0.020
 QL8  plan-11  C31  0.020
 QL8  plan-11  H29  0.020

