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174
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153
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  H  -10.7575954    0.5678142    2.9597363
  C    8.0539597   -3.3366289    0.2080984
  C    8.1811997   -1.8996463    0.1557891
  C    9.4250187   -1.2616490    0.1814594
  C    6.8446859   -3.9421210    0.1767960
  C    6.9992951   -1.1152447    0.0719517
  C    5.7251224   -1.7389697    0.0432385
  C    5.6211492   -3.1756065    0.0933722
  C    4.3811877   -3.7739485    0.0625302
  C    3.1800648   -3.0121986   -0.0141518
  C    3.2796048   -1.5767490   -0.0637086
  C    4.5539330   -0.9559941   -0.0357955
  C    9.5211759    0.1224449    0.1235523
  C    8.3768040    0.9227493    0.0408794
  C    8.4494022    2.3616006   -0.0181557
  C    7.0971976    0.3027429    0.0164679
  C    7.3329346    3.1224235   -0.0895729
  C    6.0165830    2.5271769   -0.1099293
  C    5.9203887    1.0916756   -0.0604266
  C    4.6522612    0.4734356   -0.0844169
  C    3.4759011    1.2598414   -0.1514552
  C    3.5747709    2.6939750   -0.1906108
  C    4.8671507    3.2867324   -0.1712364
  C    1.9223611   -3.6093506   -0.0357247
  C    0.7367443   -2.8464053   -0.1005177
  C    0.8352209   -1.4067342   -0.1526190
  C    2.1066274   -0.7893463   -0.1333497
  C   -0.5336047   -3.4395993   -0.1019150
  C   -0.3387743   -0.6168992   -0.2079229
  C   -1.6071912   -1.2305406   -0.2053404
  C   -1.7084689   -2.6700123   -0.1456760
  C   -2.9865163   -3.2581859   -0.1178852
  C   -4.1545946   -2.4824091   -0.1338344
  C   -4.0493200   -1.0481273   -0.2006424
  C   -2.7804057   -0.4384399   -0.2400795
  C    2.2066827    0.6421648   -0.1736794
  C    1.0331116    1.4288974   -0.2283854
  C    1.1311833    2.8640441   -0.2570653
  C    2.4094450    3.4564769   -0.2425238
  C   -0.2384843    0.8127337   -0.2453142
  C   -0.0499846    3.6293282   -0.2876114
  C   -1.3140939    3.0397553   -0.3000487
  C   -1.4093946    1.6017482   -0.2823516
  C   -2.6814357    0.9882835   -0.2790655
  C   -3.8545471    1.7802884   -0.2869313
  C   -3.7633938    3.2234575   -0.2708471
  C   -2.5114839    3.8066976   -0.3049185
  C   -5.4376124   -3.0684250   -0.0930468
  C   -6.5969124   -2.2896957   -0.1244795
  C   -6.4872341   -0.8647505   -0.1852923
  C   -5.2180847   -0.2519882   -0.2138792
  C   -7.8973212   -2.8741137   -0.1108089
  C   -7.6597898   -0.0566386   -0.2271122
  C   -8.9060381   -0.6813098   -0.2173719
  C   -9.0221289   -2.0852062   -0.1647174
  C   -5.1202805    1.1721966   -0.2689055
  C   -6.3049604    1.9991144   -0.3061335
  C   -6.2415845    3.4532918   -0.2761789
  C   -4.9898164    3.9906972   -0.1882621
  C   -7.5310637    1.3652353   -0.3010640
  H    9.4323841    2.8255910   -0.0026165
  H    7.4032245    4.2061582   -0.1311337
  H    4.9428144    4.3719300   -0.2046388
  H    2.4854984    4.5418281   -0.2667068
  H    0.0276324    4.7144576   -0.2990568
  H   -2.4320701    4.8923346   -0.3029450
  H   -4.8522387    5.0702967   -0.0768825
  H   10.4975641    0.6004446    0.1431044
  H   10.3261294   -1.8664812    0.2458186
  H    8.9637260   -3.9283496    0.2723788
  H    6.7660216   -5.0252235    0.2154746
  H    4.3070641   -4.8584587    0.1005754
  H    1.8471128   -4.6935200    0.0043787
  H   -0.6123367   -4.5233366   -0.0558827
  H   -3.0688032   -4.3425388   -0.0849618
  H   -5.5227273   -4.1521993   -0.0434349
  H   -7.9833613   -3.9567634   -0.0658019
  H  -10.0073164   -2.5403698   -0.1578771
  H   -9.8003352   -0.0652913   -0.2579336
  H   -8.4248619    1.9821033   -0.3263383
  C   -3.0120531    1.3072962   -3.5802173
  C   -3.4788635    2.5921910   -3.4549871
  C   -4.8945700    2.6734563   -3.4307459
  C   -5.5054509    1.4498800   -3.5488519
  S   -4.3288328    0.1788314   -3.7017669
  H   -2.8236106    3.4474417   -3.3292393
  H   -5.4445102    3.5945861   -3.2709243
  C   -1.6470314    0.8288958   -3.5686973
  C   -1.1987701   -0.4616866   -3.4293749
  S   -0.3142944    1.9379752   -3.6978899
  C    0.2149811   -0.5627713   -3.4107347
  H   -1.8673075   -1.3077452   -3.3070214
  C    0.8434031    0.6516261   -3.5322714
  H    0.7522361   -1.4960590   -3.2751683
  C    2.2608490    0.9370209   -3.5075423
  C    2.8966256    2.1515862   -3.4471906
  S    3.4108548   -0.3661125   -3.5178724
  C    4.3105520    2.0381030   -3.3946979
  H    2.3623522    3.0949803   -3.4088213
  C    4.7480126    0.7381965   -3.4144698
  H    4.9839347    2.8843346   -3.3099724
  C   -6.9192204    1.1337260   -3.5299435
  C   -7.5163090   -0.1025916   -3.5050997
  S   -8.1116485    2.3977813   -3.4990597
  C   -8.9360063   -0.0329122   -3.4581243
  H   -6.9535735   -1.0304627   -3.4947901
  C   -9.3957529    1.2528973   -3.4467122
  H   -9.5828664   -0.9019133   -3.4285593
  H  -10.4207975    1.5957791   -3.4218842
  C    6.1018955    0.2270753   -3.3391845
  C    6.5129176   -1.0692586   -3.1610610
  S    7.4644625    1.2993553   -3.4461591
  C    7.9296490   -1.2006026   -3.1010495
  H    5.8218220   -1.8981785   -3.0444823
  C    8.5708465   -0.0051048   -3.2332074
  H    8.4420829   -2.1423854   -2.9447323
  H    9.6339664    0.1892812   -3.2105904
72
coronene dimer, R=3.0 A
  C    1.2315434   -0.7110319    0.0000000
  C    1.2315434    0.7110319    0.0000000
  C    0.0000000    1.4220638    0.0000000
  C   -1.2315434    0.7110319   -0.0000000
  C   -1.2315434   -0.7110319   -0.0000000
  C   -0.0000000   -1.4220638   -0.0000000
  C    2.4574200    1.4187921    0.0000000
  C    3.6708228    0.6831222    0.0000000
  C    3.6708228   -0.6831222    0.0000000
  C    2.4574200   -1.4187921    0.0000000
  C   -0.0000000   -2.8375842   -0.0000000
  C    1.2438102   -3.5205869    0.0000000
  C    2.4270126   -2.8374646    0.0000000
  C   -1.2438102   -3.5205869   -0.0000000
  C   -2.4270126   -2.8374646   -0.0000000
  C   -2.4574200   -1.4187921   -0.0000000
  C   -3.6708228   -0.6831222   -0.0000000
  C   -3.6708228    0.6831222   -0.0000000
  C   -2.4574200    1.4187921   -0.0000000
  C   -2.4270126    2.8374646   -0.0000000
  C   -1.2438102    3.5205869   -0.0000000
  C    0.0000000    2.8375842    0.0000000
  C    1.2438102    3.5205869    0.0000000
  C    2.4270126    2.8374646    0.0000000
  H    4.6074168    1.2260805    0.0000000
  H    4.6074168   -1.2260805    0.0000000
  H    3.3655253   -3.3770998    0.0000000
  H    1.2418915   -4.6031803    0.0000000
  H   -1.2418915   -4.6031803   -0.0000000
  H   -3.3655253   -3.3770998   -0.0000000
  H   -4.6074168   -1.2260805   -0.0000000
  H   -4.6074168    1.2260805   -0.0000000
  H   -3.3655253    3.3770998   -0.0000000
  H   -1.2418915    4.6031803   -0.0000000
  H    1.2418915    4.6031803    0.0000000
  H    3.3655253    3.3770998    0.0000000
  C    1.2315434   -0.7110319    3.0
  C    1.2315434    0.7110319    3.0
  C    0.0000000    1.4220638    3.0
  C   -1.2315434    0.7110319    3.0
  C   -1.2315434   -0.7110319    3.0
  C   -0.0000000   -1.4220638    3.0
  C    2.4574200    1.4187921    3.0
  C    3.6708228    0.6831222    3.0
  C    3.6708228   -0.6831222    3.0
  C    2.4574200   -1.4187921    3.0
  C   -0.0000000   -2.8375842    3.0
  C    1.2438102   -3.5205869    3.0
  C    2.4270126   -2.8374646    3.0
  C   -1.2438102   -3.5205869    3.0
  C   -2.4270126   -2.8374646    3.0
  C   -2.4574200   -1.4187921    3.0
  C   -3.6708228   -0.6831222    3.0
  C   -3.6708228    0.6831222    3.0
  C   -2.4574200    1.4187921    3.0
  C   -2.4270126    2.8374646    3.0
  C   -1.2438102    3.5205869    3.0
  C    0.0000000    2.8375842    3.0
  C    1.2438102    3.5205869    3.0
  C    2.4270126    2.8374646    3.0
  H    4.6074168    1.2260805    3.0
  H    4.6074168   -1.2260805    3.0
  H    3.3655253   -3.3770998    3.0
  H    1.2418915   -4.6031803    3.0
  H   -1.2418915   -4.6031803    3.0
  H   -3.3655253   -3.3770998    3.0
  H   -4.6074168   -1.2260805    3.0
  H   -4.6074168    1.2260805    3.0
  H   -3.3655253    3.3770998    3.0
  H   -1.2418915    4.6031803    3.0
  H    1.2418915    4.6031803    3.0
  H    3.3655253    3.3770998    3.0
284
181L:benzene
  C   -0.6520000    0.4991900    0.6634500
  C   -0.7150000    0.0651900   -0.6495500
  C    0.0410000    0.6981900   -1.6225500
  C    0.8640000    1.7611900   -1.2865500
  C    0.9260000    2.1931900    0.0274500
  C    0.1640000    1.5671900    1.0024500
  H   -1.2270000    0.0031900    1.4314500
  H   -1.3510000   -0.7658100   -0.9055500
  H   -0.0020000    0.3651900   -2.6455500
  H    1.4700000    2.2471900   -2.0345500
  H    1.5840000    3.0051900    0.3074500
  H    0.2280000    1.9041900    2.0274500
  N   -2.4660000    1.7731900    7.3694500
  C   -2.8880000    1.0721900    6.1664500
  C   -4.1930000    0.3221900    6.4514500
  O   -5.1710000    0.4201900    5.7184500
  C   -1.7980000    0.0981900    5.6784500
  C   -0.6970000    0.8721900    4.9414500
  C   -2.3980000   -0.9748100    4.7694500
  C    0.5970000    0.0751900    4.7974500
  H   -1.4760000    1.7951900    7.5804500
  H   -3.1050000    1.8071900    5.3784500
  H   -1.3620000   -0.3728100    6.5634500
  H   -1.0670000    1.1571900    3.9554500
  H   -0.4710000    1.7851900    5.4974500
  H   -1.6100000   -1.5958100    4.3564500
  H   -3.0750000   -1.6188100    5.3234500
  H   -2.9490000   -0.5098100    3.9554500
  H    0.4270000   -0.8828100    4.3184500
  H    1.3240000    0.6311900    4.2084500
  H    1.0310000   -0.0908100    5.7814500
  N   -5.8740000    2.2031900    1.0124500
  C   -4.6750000    1.4151900    1.1424500
  C   -4.9550000   -0.0518100    1.4524500
  O   -4.4220000   -0.9358100    0.7834500
  C   -3.7460000    2.0001900    2.2164500
  C   -3.4700000    3.4961900    2.0184500
  C   -2.8610000    3.7911900    0.6514500
  C   -2.5260000    4.0001900    3.1084500
  H   -6.4100000    2.3741900    1.8534500
  H   -4.1720000    1.4361900    0.1694500
  H   -4.1970000    1.8421900    3.2004500
  H   -2.8000000    1.4581900    2.1894500
  H   -4.4160000    4.0371900    2.1134500
  H   -2.6550000    4.8541900    0.5744500
  H   -1.9270000    3.2491900    0.5294500
  H   -3.5330000    3.5111900   -0.1505500
  H   -2.3230000    5.0591900    2.9654500
  H   -2.9420000    3.8711900    4.1074500
  H   -1.5740000    3.4741900    3.0684500
  N   -5.7870000   -0.3218100    2.4554500
  C   -5.9480000   -1.6958100    2.8894500
  C   -6.1920000   -2.6348100    1.7084500
  O   -5.5170000   -3.6598100    1.5934500
  C   -7.0430000   -1.8648100    3.9424500
  C   -7.1230000   -3.3278100    4.3814500
  C   -8.2290000   -3.5698100    5.4054500
  C   -8.2230000   -5.0028100    5.9184500
  N   -8.7390000   -5.9448100    4.8984500
  H   -6.1900000    0.4111900    3.0284500
  H   -4.9970000   -2.0338100    3.3304500
  H   -6.8020000   -1.2248100    4.7934500
  H   -8.0070000   -1.5488100    3.5464500
  H   -7.2820000   -3.9548100    3.5044500
  H   -6.1610000   -3.6218100    4.8084500
  H   -8.0830000   -2.8928100    6.2464500
  H   -9.1970000   -3.3388100    4.9604500
  H   -7.2030000   -5.2998100    6.1664500
  H   -8.8440000   -5.0718100    6.8134500
  H   -8.7750000   -6.8958100    5.2734500
  H   -9.6770000   -5.6648100    4.5994500
  H   -8.1000000   -5.9898100    3.9794500
  N   -5.6700000   -2.7258100   -1.4385500
  C   -4.5030000   -2.8668100   -2.2825500
  C   -3.4860000   -3.7498100   -1.5615500
  O   -3.0360000   -4.7768100   -2.0575500
  C   -3.9400000   -1.4778100   -2.6205500
  C   -2.6910000   -1.6178100   -3.4875500
  C   -5.0090000   -0.6198100   -3.3205500
  H   -5.8830000   -1.8008100   -1.1005500
  H   -4.8050000   -3.3898100   -3.1995500
  H   -3.6610000   -1.0028100   -1.6745500
  H   -2.2710000   -0.6348100   -3.6815500
  H   -1.9420000   -2.2248100   -2.9865500
  H   -2.9400000   -2.0838100   -4.4365500
  H   -4.6340000   -0.2788100   -4.2815500
  H   -5.9170000   -1.1908100   -3.4935500
  H   -5.2610000    0.2531900   -2.7245500
  N   -3.1310000   -3.3008100   -0.3575500
  C   -2.1750000   -3.9748100    0.4974500
  C   -2.4870000   -5.4678100    0.6174500
  O   -1.6340000   -6.3338100    0.4304500
  C   -2.2090000   -3.3078100    1.8784500
  C   -1.0530000   -3.7338100    2.7334500
  C    0.1670000   -3.0788100    2.6184500
  C   -1.1720000   -4.7798100    3.6394500
  C    1.2440000   -3.4448100    3.4024500
  C   -0.1000000   -5.1608100    4.4234500
  C    1.1120000   -4.4898100    4.3094500
  O    2.1630000   -4.8978100    5.0824500
  H   -3.6110000   -2.5008100    0.0394500
  H   -1.1680000   -3.8868100    0.0634500
  H   -2.1720000   -2.2278100    1.7254500
  H   -3.1550000   -3.5518100    2.3634500
  H    0.2800000   -2.2638100    1.9184500
  H   -2.1170000   -5.2918100    3.7414500
  H    2.1840000   -2.9188100    3.3104500
  H   -0.1910000   -5.9618100    5.1374500
  H    2.8930000   -4.2768100    4.9724500
  N   -1.4990000   -7.8698100   -2.1845500
  C   -0.1180000   -7.8748100   -2.6165500
  C    0.7310000   -8.8918100   -1.8495500
  O    0.4350000   -9.3378100   -0.7555500
  C    0.4850000   -6.4768100   -2.4185500
  C   -0.1270000   -5.4168100   -3.3425500
  C    0.2240000   -5.6708100   -4.8055500
  C    0.3690000   -4.0398100   -2.9065500
  H   -1.6780000   -7.5128100   -1.2545500
  H   -0.1250000   -8.1628100   -3.6715500
  H    0.3030000   -6.1858100   -1.3825500
  H    1.5640000   -6.5208100   -2.5705500
  H   -1.2120000   -5.4418100   -3.2185500
  H   -0.2810000   -4.9468100   -5.4395500
  H    1.2980000   -5.5828100   -4.9445500
  H   -0.0870000   -6.6678100   -5.0975500
  H    0.0400000   -3.2818100   -3.6105500
  H   -0.0230000   -3.7898100   -1.9235500
  H    1.4550000   -4.0208100   -2.8465500
  N    5.1090000   -0.6048100    0.0384500
  C    3.9730000    0.1651900    0.5144500
  C    4.2480000    0.6851900    1.9274500
  O    4.1460000    1.8831900    2.2074500
  C    2.7370000   -0.7218100    0.4794500
  H    4.9200000   -1.5658100   -0.2605500
  H    3.8420000    1.0501900   -0.1225500
  H    1.8830000   -0.1758100    0.8654500
  H    2.5470000   -1.0198100   -0.5465500
  H    2.9120000   -1.6018100    1.0904500
  N    4.5610000   -0.2428100    2.8324500
  C    4.9220000    0.1561900    4.1784500
  C    5.8730000    1.3391900    4.0784500
  O    5.6790000    2.3951900    4.6844500
  C    5.6060000   -0.9628100    4.9844500
  C    4.6400000   -2.1268100    5.2334500
  C    6.1410000   -0.3978100    6.3014500
  C    5.2990000   -3.2478100    6.0324500
  H    4.6530000   -1.2248100    2.5564500
  H    4.0280000    0.5111900    4.7104500
  H    6.4560000   -1.3148100    4.3924500
  H    3.7650000   -1.7488100    5.7654500
  H    4.3270000   -2.5028100    4.2594500
  H    6.7400000   -1.1398100    6.8194500
  H    6.7780000    0.4731900    6.1344500
  H    5.3260000   -0.0858100    6.9514500
  H    4.6920000   -4.1458100    6.0044500
  H    6.2760000   -3.4838100    5.6174500
  H    5.4320000   -2.9568100    7.0694500
  N    6.5510000    3.3981900    1.7114500
  C    5.9190000    4.6051900    1.2294500
  C    5.2750000    5.3621900    2.3884500
  O    5.3830000    6.5861900    2.5094500
  C    4.8240000    4.2771900    0.2124500
  C    5.4040000    3.8331900   -1.1215500
  S    4.1230000    3.2721900   -2.2435500
  C    3.1910000    4.8101900   -2.5435500
  H    6.4690000    2.5301900    1.1714500
  H    6.6880000    5.2711900    0.7964500
  H    4.2080000    3.4841900    0.6434500
  H    4.2150000    5.1751900    0.0784500
  H    5.9690000    4.6451900   -1.5895500
  H    6.0710000    2.9811900   -0.9765500
  H    2.6260000    5.0661900   -1.6545500
  H    3.8920000    5.5991900   -2.7995500
  H    2.5270000    4.6021900   -3.3735500
  N    4.4280000    4.6401900    3.1204500
  C    3.6670000    5.2561900    4.1824500
  C    4.5780000    5.7801900    5.2924500
  O    4.5120000    6.9411900    5.6924500
  C    2.6250000    4.2841900    4.7494500
  C    1.6970000    3.7741900    3.6514500
  C    1.8340000    5.0071900    5.8334500
  H    4.4560000    3.6251900    3.0564500
  H    3.1730000    6.1441900    3.7584500
  H    3.1710000    3.4471900    5.1924500
  H    0.9390000    3.1451900    4.1084500
  H    1.2120000    4.6081900    3.1514500
  H    2.2580000    3.1921900    2.9264500
  H    1.0650000    4.3581900    6.2454500
  H    2.4900000    5.3321900    6.6404500
  H    1.3700000    5.8921900    5.4084500
  N   -0.1820000    9.5181900    0.5504500
  C   -0.2930000    8.3391900   -0.2855500
  C   -1.7020000    8.2471900   -0.8875500
  O   -1.8720000    7.8751900   -2.0415500
  C    0.0530000    7.0511900    0.4774500
  C   -0.0670000    5.8541900   -0.4635500
  C    1.4790000    7.1191900    1.0334500
  H    0.3230000    9.4411900    1.4194500
  H    0.4100000    8.4371900   -1.1255500
  H   -0.6500000    6.9411900    1.3104500
  H    0.1600000    4.9341900    0.0674500
  H   -1.0690000    5.7761900   -0.8725500
  H    0.6330000    5.9651900   -1.2875500
  H    1.7840000    6.1491900    1.4254500
  H    2.1830000    7.4041900    0.2544500
  H    1.5840000    7.8381900    1.8444500
  N   -2.9220000    3.4841900   -6.9545500
  C   -3.1230000    2.4601900   -5.9445500
  C   -4.0200000    1.3591900   -6.5105500
  O   -3.7130000    0.1731900   -6.4485500
  C   -3.7620000    3.0701900   -4.6985500
  C   -2.7960000    3.9341900   -3.8775500
  C   -1.8180000    3.0671900   -3.0895500
  C   -3.5990000    4.8081900   -2.9185500
  H   -3.2060000    4.4331900   -6.7245500
  H   -2.1600000    1.9961900   -5.7035500
  H   -4.6110000    3.6741900   -5.0215500
  H   -4.1410000    2.2741900   -4.0565500
  H   -2.2240000    4.5791900   -4.5495500
  H   -1.1570000    3.6831900   -2.4855500
  H   -2.3580000    2.4011900   -2.4205500
  H   -1.1960000    2.4681900   -3.7465500
  H   -2.9340000    5.3771900   -2.2735500
  H   -4.2160000    5.5141900   -3.4635500
  H   -4.2350000    4.1751900   -2.3055500
  N   -2.2250000   -0.7068100   -8.8895500
  C   -1.3660000   -1.6538100   -8.2005500
  C   -2.1770000   -2.8808100   -7.7805500
  O   -1.7730000   -4.0218100   -7.9915500
  C   -0.7230000   -1.0218100   -6.9645500
  C    0.3220000    0.0541900   -7.2855500
  C    1.5630000   -0.5438100   -7.9425500
  C    0.7250000    0.7711900   -5.9975500
  H   -2.3290000    0.2181900   -8.4815500
  H   -0.6010000   -2.0188100   -8.8965500
  H   -1.5220000   -0.5818100   -6.3645500
  H   -0.2500000   -1.8088100   -6.3765500
  H   -0.1300000    0.7841900   -7.9615500
  H    2.3170000    0.2241900   -8.0915500
  H    1.9940000   -1.3088100   -7.3015500
  H    1.3240000   -0.9768100   -8.9095500
  H    1.4260000    1.5751900   -6.2075500
  H   -0.1430000    1.2001900   -5.5035500
  H    1.2110000    0.0841900   -5.3095500
  N    8.5200000   -1.8018100   -5.7865500
  C    7.0950000   -2.0688100   -5.8605500
  C    6.7930000   -2.7758100   -7.1905500
  O    6.0750000   -3.7598100   -7.2615500
  C    6.3000000   -0.7628100   -5.7195500
  C    4.9900000   -0.9478100   -5.0005500
  C    4.6590000   -0.1168100   -3.9375500
  C    4.0910000   -1.9358100   -5.3855500
  C    3.4610000   -0.2728100   -3.2625500
  C    2.8970000   -2.0978100   -4.7045500
  C    2.5810000   -1.2718100   -3.6385500
  H    8.8240000   -0.8638100   -5.5635500
  H    6.8260000   -2.7598100   -5.0505500
  H    6.9150000   -0.0558100   -5.1575500
  H    6.1350000   -0.3318100   -6.7095500
  H    5.3410000    0.6641900   -3.6295500
  H    4.3370000   -2.5818100   -6.2115500
  H    3.2270000    0.4031900   -2.4565500
  H    2.2030000   -2.8628100   -5.0145500
  H    1.6560000   -1.3988100   -3.1005500
  H   -2.9356700    1.3311600    8.1596500
  H   -4.2506800   -0.2834600    7.2850500
  H   -6.4854600    1.7240600    0.3514300
  H   -6.9186200   -2.4116900    1.0104100
  H   -5.5354700   -3.3266600   -0.6253600
  H   -3.4461800   -5.7581700    0.8637700
  H   -1.8384000   -8.8310800   -2.2186900
  H    1.6070600   -9.2192800   -2.2858000
  H    5.5088100   -0.1065900   -0.7567500
  H    6.7108200    1.2548000    3.4818200
  H    7.5471600    3.6000700    1.7969400
  H    5.2679200    5.1416100    5.7181900
  H   -1.1301400    9.8179900    0.7774900
  H   -2.5186200    8.5028500   -0.3106700
  H   -1.9256300    3.5076900   -7.1716000
  H   -4.9116500    1.6219700   -6.9587900
  H   -1.8512300   -0.5847600   -9.8307200
  H   -3.0850500   -2.7471100   -7.3087600
  H    8.9184800   -2.0395300   -6.6949100
  H    7.2133400   -2.4044300   -8.0568200
261
1LI2:phenol
  C    1.1087200    0.8696100   -1.2539200
  C    0.4567200   -0.3143900   -1.5789200
  C   -0.4782800   -0.8493900   -0.7119200
  C   -0.7722800   -0.2123900    0.4810800
  C   -0.1212800    0.9676100    0.8050800
  C    0.8137200    1.5126100   -0.0559200
  O    2.0477200    1.4216100   -2.0729200
  H    0.6937200   -0.8183900   -2.5029200
  H   -0.9682800   -1.7753900   -0.9589200
  H   -1.4922800   -0.6383900    1.1620800
  H   -0.3242800    1.4676100    1.7410800
  H    1.3317200    2.4246100    0.1950800
  H    2.1167200    0.8956100   -2.8839200
  N   -3.0512800    0.5926100    7.4250800
  C   -3.3052800   -0.1513900    6.2060800
  C   -4.4462800   -1.1453900    6.4350800
  O   -5.4102800   -1.2133900    5.6790800
  C   -2.0382800   -0.9013900    5.7500800
  C   -1.0522800    0.0676100    5.0860800
  C   -2.3972800   -2.0353900    4.7910800
  C    0.3687200   -0.4883900    5.0420800
  H   -2.0942800    0.8376100    7.6350800
  H   -3.6272800    0.5476100    5.4200800
  H   -1.5662800   -1.3113900    6.6470800
  H   -1.3942800    0.2856100    4.0720800
  H   -1.0372800    1.0056100    5.6470800
  H   -1.4912800   -2.4713900    4.3840800
  H   -2.9422800   -2.8233900    5.3030800
  H   -3.0132800   -1.6583900    3.9790800
  H    0.3957200   -1.4873900    4.6180800
  H    1.0167200    0.1546100    4.4490800
  H    0.7737200   -0.5263900    6.0520800
  N   -6.5652800    0.6136100    1.2350800
  C   -5.2632800   -0.0063900    1.3270800
  C   -5.3162800   -1.4843900    1.7200800
  O   -4.5032800   -2.2613900    1.2240800
  C   -4.3282800    0.7306100    2.2860800
  C   -4.1412800    2.2156100    1.9500800
  C   -3.6252800    2.4136100    0.5290800
  C   -3.1692800    2.8446100    2.9480800
  H   -6.8812800    1.2296100    1.9760800
  H   -4.8182800    0.0026100    0.3230800
  H   -4.7052800    0.6326100    3.3060800
  H   -3.3542800    0.2386100    2.2520800
  H   -5.1032800    2.7226100    2.0510800
  H   -3.4442800    3.4696100    0.3550800
  H   -2.6892800    1.8806100    0.3850800
  H   -4.3542800    2.0656100   -0.1949200
  H   -3.0592800    3.9106100    2.7570800
  H   -3.5062800    2.7256100    3.9780800
  H   -2.1852800    2.3886100    2.8670800
  N   -5.4762800   -3.9953900   -1.2589200
  C   -4.2102800   -3.9923900   -1.9689200
  C   -3.2022800   -4.8493900   -1.2009200
  O   -2.6032800   -5.7803900   -1.7329200
  C   -3.6702800   -2.5713900   -2.1979200
  C   -2.4892800   -2.6493900   -3.1669200
  C   -4.7592800   -1.6503900   -2.7539200
  H   -5.7492800   -3.1473900   -0.7829200
  H   -4.3742800   -4.4823900   -2.9369200
  H   -3.3262800   -2.1783900   -1.2369200
  H   -2.0132800   -1.6763900   -3.2459200
  H   -1.7532800   -3.3713900   -2.8239200
  H   -2.8302800   -2.9483900   -4.1529200
  H   -4.2852800   -0.8183900   -3.2669200
  H   -5.3882800   -2.1853900   -3.4579200
  H   -5.3752800   -1.2603900   -1.9509200
  N   -3.0172800   -4.4923900    0.0680800
  C   -2.0952800   -5.1723900    0.9560800
  C   -2.3232800   -6.6843900    0.9520800
  O   -1.3942800   -7.4843900    0.8580800
  C   -2.2812800   -4.6113900    2.3710800
  C   -1.1742800   -5.0063900    3.3050800
  C    0.0507200   -4.3493900    3.2440800
  C   -1.3482800   -5.9993900    4.2580800
  C    1.0697200   -4.6613900    4.1200800
  C   -0.3342800   -6.3203900    5.1420800
  C    0.8827200   -5.6483900    5.0860800
  O    1.9097200   -5.9383900    5.9240800
  H   -3.5862800   -3.7603900    0.4820800
  H   -1.0652800   -5.0013900    0.6140800
  H   -2.3132800   -3.5233900    2.2900800
  H   -3.2432800   -4.9513900    2.7570800
  H    0.2077200   -3.5703900    2.5120800
  H   -2.2912800   -6.5223900    4.3190800
  H    2.0127200   -4.1393900    4.0780800
  H   -0.4822800   -7.0813900    5.8930800
  H    1.6347200   -6.6223900    6.5690800
  N   -0.8252800   -8.6453900   -1.8849200
  C    0.6047200   -8.5153900   -2.0389200
  C    1.3207200   -9.6013900   -1.2309200
  O    0.9017200  -10.0113900   -0.1619200
  C    1.0727200   -7.1503900   -1.5079200
  C    0.5217200   -5.9433900   -2.2779200
  C    0.8567200   -5.9853900   -3.7659200
  C    1.0647200   -4.6663900   -1.6329200
  H   -1.1622800   -8.6193900   -0.9319200
  H    0.8327200   -8.6293900   -3.1009200
  H    0.7287200   -7.0773900   -0.4749200
  H    2.1627200   -7.1273900   -1.5039200
  H   -0.5642800   -5.9493900   -2.1669200
  H    0.5147200   -5.0723900   -4.2459200
  H    1.9287200   -6.0783900   -3.9079200
  H    0.3597200   -6.8263900   -4.2389200
  H    0.6777200   -3.7883900   -2.1419200
  H    0.7717200   -4.6093900   -0.5869200
  H    2.1527200   -4.6423900   -1.6679200
  N    4.7947200   -1.4083900    0.6020800
  C    3.5947200   -0.6773900    0.9760800
  C    3.7577200   -0.0043900    2.3430800
  O    3.5127200    1.1886100    2.5180800
  C    2.4207200   -1.6483900    1.0050800
  H    4.6917200   -2.4013900    0.3830800
  H    3.4247200    0.1326100    0.2550800
  H    1.5207200   -1.1253900    1.3110800
  H    2.2767200   -2.0733900    0.0160800
  H    2.6347200   -2.4433900    1.7140800
  N    5.9067200    2.8456100    2.0260800
  C    5.2507200    3.9736100    1.3940800
  C    4.5367200    4.8156100    2.4480800
  O    4.6157200    6.0436100    2.4970800
  C    4.2037200    3.4846100    0.3860800
  C    4.8047200    2.8516100   -0.8739200
  C    5.6207200    3.8706100   -1.6519200
  N    5.0327200    4.3416100   -2.7619200
  O    6.7347200    4.2316100   -1.2899200
  H    5.8917200    1.9456100    1.5440800
  H    6.0087200    4.6086100    0.9130800
  H    3.5877200    2.7446100    0.8990800
  H    3.5827200    4.3396100    0.1130800
  H    5.4677200    2.0386100   -0.5799200
  H    3.9867200    2.4606100   -1.4809200
  H    4.1037200    4.0586100   -3.0239200
  H    5.5167200    5.0396100   -3.3059200
  N    3.6767200    4.1086100    3.1920800
  C    2.8577200    4.7276100    4.2080800
  C    3.7207200    5.4296100    5.2520800
  O    3.5557200    6.6146100    5.5400800
  C    1.9297200    3.6886100    4.8520800
  C    0.9557200    3.1296100    3.8180800
  C    1.1787200    4.3296100    6.0140800
  H    3.7477200    3.0946100    3.1880800
  H    2.2707200    5.5256100    3.7340800
  H    2.5637200    2.8826100    5.2360800
  H    0.2787200    2.4406100    4.3140800
  H    0.3737200    3.9346100    3.3790800
  H    1.5017200    2.6016100    3.0410800
  H    0.4497200    3.6416100    6.4370800
  H    1.8667200    4.6306100    6.8040800
  H    0.6587200    5.2176100    5.6720800
  N   -0.1132800    8.2126100    5.9430800
  C   -1.0972800    7.3626100    5.2820800
  C   -2.0842800    8.1876100    4.4500800
  O   -2.5422800    7.7696100    3.3990800
  C   -1.8542800    6.5376100    6.3240800
  C   -2.6342800    5.3866100    5.7080800
  C   -3.0152800    4.3146100    6.7810800
  O   -4.0662800    3.6756100    6.5660800
  O   -2.2372800    4.1636100    7.7400800
  H    0.1247200    7.9746100    6.8950800
  H   -0.5792800    6.6906100    4.5840800
  H   -1.1362800    6.1036100    7.0290800
  H   -2.5262800    7.1816100    6.8950800
  H   -3.5372800    5.7326100    5.2070800
  H   -2.0092800    4.8626100    4.9820800
  N   -0.8972800    8.7066100    0.9760800
  C   -0.9692800    7.5026100    0.1690800
  C   -2.3692800    7.3636100   -0.4339200
  O   -2.5312800    7.0366100   -1.6029200
  C   -0.6052800    6.2546100    0.9870800
  C   -0.7802800    4.9986100    0.1370800
  C    0.8467200    6.3436100    1.4610800
  H   -0.3262800    8.6816100    1.8060800
  H   -0.2622800    7.5916100   -0.6679200
  H   -1.2662800    6.2086100    1.8600800
  H   -0.5922800    4.1116100    0.7360800
  H   -1.7872800    4.9396100   -0.2619200
  H   -0.0752800    5.0156100   -0.6899200
  H    1.1917200    5.3746100    1.8160800
  H    1.4967200    6.6456100    0.6430800
  H    0.9787200    7.0566100    2.2740800
  N   -2.6932800    2.8676100   -6.6249200
  C   -3.0602800    1.8386100   -5.6649200
  C   -3.8582800    0.7286100   -6.3579200
  O   -3.5492800   -0.4513900   -6.2529200
  C   -3.8792800    2.4406100   -4.5229200
  C   -3.0672800    3.3786100   -3.6179200
  C   -2.0072800    2.6106100   -2.8289200
  C   -4.0112800    4.1056100   -2.6629200
  H   -2.8522800    3.8376100   -6.3699200
  H   -2.1482800    1.3686100   -5.2799200
  H   -4.7162800    2.9896100   -4.9559200
  H   -4.2722800    1.6276100   -3.9119200
  H   -2.5612800    4.1296100   -4.2289200
  H   -1.2382800    2.2106100   -3.4839200
  H   -1.5132800    3.2676100   -2.1179200
  H   -2.4522800    1.7906100   -2.2719200
  H   -3.4572800    4.8196100   -2.0589200
  H   -4.7672800    4.6676100   -3.2039200
  H   -4.5062800    3.4006100   -2.0039200
  N   -1.7282800   -1.3213900   -8.5339200
  C   -0.9112800   -2.2633900   -7.7859200
  C   -1.7432800   -3.5013900   -7.4439200
  O   -1.3212800   -4.6453900   -7.6099200
  C   -0.3862800   -1.6373900   -6.4909200
  C    0.5537200   -0.4373900   -6.6809200
  C    1.8027200   -0.7853900   -7.4839200
  C    0.9687200    0.0836100   -5.3039200
  H   -1.8372800   -0.3823900   -8.1629200
  H   -0.0852800   -2.6133900   -8.4169200
  H   -1.2482800   -1.3123900   -5.9059200
  H    0.1397200   -2.4133900   -5.9329200
  H    0.0147200    0.3516100   -7.2069200
  H    2.4647200    0.0756100   -7.5349200
  H    2.3487200   -1.5963900   -7.0089200
  H    1.5447200   -1.0663900   -8.5009200
  H    1.5507200    0.9966100   -5.4099200
  H    0.0957200    0.2956100   -4.6929200
  H    1.5897200   -0.6593900   -4.8049200
  N    8.1747200   -3.2823900   -6.4809200
  C    6.8257200   -3.7173900   -6.7929200
  C    5.8587200   -2.5333900   -6.9489200
  C    5.2467200   -2.1283900   -5.6349200
  C    5.7237200   -1.0393900   -4.9179200
  C    5.1317200   -0.6763900   -3.7189200
  C    4.0677200   -1.4063900   -3.2169200
  C    3.5937200   -2.5013900   -3.9209200
  C    4.1797200   -2.8573900   -5.1229200
  C    6.8167200   -4.5433900   -8.0819200
  O    6.1817200   -5.5903900   -8.1729200
  H    8.3997200   -2.2943900   -6.4989200
  H    6.4847200   -4.3823900   -5.9889200
  H    6.4067200   -1.7043900   -7.3979200
  H    5.0637200   -2.8403900   -7.6319200
  H    6.5687200   -0.4823900   -5.2919200
  H    5.5057200    0.1796100   -3.1729200
  H    3.6267200   -1.1273900   -2.2719200
  H    2.7667200   -3.0733900   -3.5309200
  H    3.8117200   -3.7043900   -5.6809200
  H   -3.3996400    0.0316000    8.2024600
  H   -4.4035600   -1.7774000    7.2498000
  H   -7.2481700   -0.1409200    1.1660800
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1HSG:indinavir
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316
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  O   -0.8394700    8.2133100   -8.5911500
  C   -1.9044700    7.9553100   -5.4091500
  C   -3.3064700    7.8643100   -4.7951500
  C   -3.3274700    7.9233100   -3.2631500
  O   -2.6944700    7.0433100   -2.6351500
  O   -4.0214700    8.8063100   -2.7171500
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  H   -1.1634700    7.6013100   -4.6941500
  H   -1.6794700    8.9943100   -5.6491500
  H   -3.9594700    8.6513100   -5.1731500
  H   -3.7614700    6.9013100   -5.0471500
  N    0.5105300    7.0993100   -7.1491500
  C    1.7995300    7.3903100   -7.7291500
  C    2.1695300    6.3993100   -8.8391500
  O    2.5285300    6.7913100   -9.9461500
  C    2.8345300    7.3423100   -6.5771500
  C    2.7065300    8.5803100   -5.6941500
  O    2.5885300    6.1593100   -5.8521500
  H    0.5615300    6.4773100   -6.3461500
  H    1.7795300    8.3833100   -8.1871500
  H    3.8405300    7.3123100   -7.0181500
  H    2.9165300    6.2813100   -4.9441500
  H    3.3715300    8.4933100   -4.8381500
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  H    1.6855300    8.6893100   -5.3371500
  N   -3.1464700   -0.1846900   -4.7501500
  C   -2.9724700   -0.2396900   -3.3211500
  C   -4.0844700   -1.0886900   -2.6821500
  O   -5.2644700   -0.9726900   -3.0051500
  C   -3.0034700    1.1533100   -2.6951500
  S   -1.5234700    2.0953100   -3.1141500
  H   -4.0594700    0.0893100   -5.0951500
  H   -2.0034700   -0.7216900   -3.1351500
  H   -3.8484700    1.7223100   -3.0821500
  H   -3.0934700    1.0833100   -1.6101500
  H   -0.6424700    1.1513100   -2.7591500
  N   -2.8874700    0.0343100    6.9688500
  C   -1.7074700   -0.0936900    6.1448500
  C   -2.1294700   -0.2116900    4.6728500
  O   -3.2424700   -0.5906900    4.3268500
  C   -0.8424700   -1.2996900    6.5528500
  C   -0.0344700   -1.0546900    7.8278500
  C    0.8885300    0.1633100    7.7088500
  C    1.9625300    0.1373100    8.7908500
  N    2.7785300    1.3863100    8.7168500
  H   -3.6634700   -0.5866900    6.7788500
  H   -1.1544700    0.8403100    6.2818500
  H   -1.5074700   -2.1486900    6.7208500
  H   -0.1704700   -1.5516900    5.7308500
  H   -0.7204700   -0.9286900    8.6668500
  H    0.5495300   -1.9546900    8.0178500
  H    1.3585300    0.1453100    6.7248500
  H    0.2785300    1.0603100    7.8208500
  H    1.4895300    0.0633100    9.7698500
  H    2.6095300   -0.7276900    8.6508500
  H    3.5695300    1.3453100    9.3748500
  H    3.1505300    1.5033100    7.7618500
  H    2.1825300    2.2003100    8.9378500
  N   -1.1624700    0.1493100    3.8248500
  C   -1.2814700    0.1473100    2.3828500
  C   -0.0894700   -0.6376900    1.8088500
  O    1.0585300   -0.3496900    2.1148500
  C   -1.2364700    1.5963100    1.8388500
  C   -2.2444700    2.4523100    2.5228500
  C   -2.1154700    3.1873100    3.6678500
  N   -3.5264700    2.5833100    2.0618500
  C   -4.1464700    3.3733100    2.9128500
  N   -3.3274700    3.7683100    3.8988500
  H   -0.2584700    0.4363100    4.1778500
  H   -2.2284700   -0.3306900    2.1288500
  H   -0.2404700    2.0043100    2.0118500
  H   -1.4524700    1.5683100    0.7728500
  H   -1.2854700    3.3453100    4.3198500
  H   -5.1744700    3.6573100    2.8218500
  H   -3.5524700    4.4353100    4.6428500
  N   -0.4364700   -1.5806900    0.9408500
  C    0.4975300   -2.4366900    0.2468500
  C    0.2925300   -2.2066900   -1.2561500
  O   -0.7864700   -1.8086900   -1.6891500
  C    0.2365300   -3.9216900    0.5838500
  C    0.2825300   -4.1436900    2.0688500
  C   -0.8344700   -3.8706900    2.8508500
  C    1.4355300   -4.6106900    2.6868500
  C   -0.7924700   -4.0356900    4.2228500
  C    1.4815300   -4.8046900    4.0548500
  C    0.3685300   -4.4946900    4.8288500
  O    0.4645300   -4.6406900    6.1908500
  H   -1.4214700   -1.7746900    0.7898500
  H    1.5025300   -2.1486900    0.5668500
  H   -0.7524700   -4.1946900    0.2128500
  H    0.9825300   -4.5396900    0.0888500
  H   -1.7544700   -3.5336900    2.3968500
  H    2.3115300   -4.8416900    2.1018500
  H   -1.6674700   -3.8296900    4.8238500
  H    2.3565300   -5.2146900    4.5328500
  H   -0.3514700   -4.3436900    6.6158500
  N    1.3535300   -2.4246900   -2.0281500
  C    1.3635300   -2.1106900   -3.4471500
  C    1.4345300   -3.3956900   -4.2841500
  O    2.4425300   -4.0866900   -4.3331500
  C    2.5455300   -1.1866900   -3.7521500
  C    2.4095300   -0.5736900   -5.1471500
  C    3.2715300    0.6783100   -5.3041500
  C    2.6705300    1.8413100   -4.5211500
  N    3.3205300    3.1263100   -4.8831500
  H    2.2135300   -2.7816900   -1.6331500
  H    0.4225300   -1.5996900   -3.6631500
  H    2.5465300   -0.4036900   -2.9971500
  H    3.4735300   -1.7536900   -3.6741500
  H    2.6935300   -1.3126900   -5.8921500
  H    1.3645300   -0.3206900   -5.3291500
  H    4.2845300    0.4683100   -4.9641500
  H    3.3065300    0.9443100   -6.3591500
  H    1.6075300    1.9243100   -4.7461500
  H    2.7775300    1.6983100   -3.4471500
  H    3.3915300    3.2283100   -5.9211500
  H    2.7425300    3.9033100   -4.5221500
  H    4.2715300    3.1753100   -4.5031500
  N   -4.4484700  -14.2056900    0.2528500
  C   -4.0824700  -13.3976900    1.3938500
  C   -5.1614700  -13.3106900    2.4768500
  O   -4.9354700  -12.7056900    3.5228500
  C   -3.6914700  -11.9886900    0.9308500
  C   -2.3134700  -11.9586900    0.3298500
  C   -2.1324700  -11.9146900   -1.0451500
  C   -1.1914700  -11.9836900    1.1498500
  C   -0.8634700  -11.8586900   -1.5911500
  C    0.0775300  -11.9426900    0.6108500
  C    0.2525300  -11.8636900   -0.7661500
  O    1.5125300  -11.7796900   -1.2701500
  H   -4.7194700  -13.7126900   -0.5931500
  H   -3.2124700  -13.8586900    1.8878500
  H   -4.4394700  -11.6436900    0.2148500
  H   -3.7194700  -11.3366900    1.8038500
  H   -2.9954700  -11.9336900   -1.6911500
  H   -1.3064700  -12.0476900    2.2208500
  H   -0.7364700  -11.8126900   -2.6621500
  H    0.9415300  -11.9766900    1.2538500
  H    1.4635300  -11.7436900   -2.2361500
  N    1.5485300   -9.2096900    4.9788500
  C    0.5415300   -8.2596900    5.3948500
  C    0.3615300   -8.3346900    6.9148500
  O    0.2785300   -9.3996900    7.5168500
  C   -0.8194700   -8.5706900    4.7668500
  C   -0.8024700   -8.7796900    3.2488500
  C   -2.2304700   -9.0586900    2.7878500
  C   -0.2384700   -7.5756900    2.5068500
  H    1.2675300  -10.1826900    5.0138500
  H    0.8985300   -7.2666900    5.1108500
  H   -1.2034700   -9.4796900    5.2378500
  H   -1.5084700   -7.7626900    5.0208500
  H   -0.1904700   -9.6606900    3.0388500
  H   -2.2564700   -9.2606900    1.7208500
  H   -2.6394700   -9.9166900    3.3178500
  H   -2.8704700   -8.2066900    3.0038500
  H   -0.2784700   -7.7606900    1.4368500
  H   -0.8284700   -6.6926900    2.7348500
  H    0.7895300   -7.3976900    2.8018500
  H   -6.0992900    7.2720700   -1.2654300
  H   -5.8980900    8.5685100    1.8513500
  H   -8.0409500   -1.0260900   -5.1738500
  H   -6.5329100    1.6696400   -7.1252600
  H   -3.4268700    1.8744800   -6.6616400
  H    2.1159500    5.3856900   -8.6527700
  H   -2.4670800    0.4820300   -5.1166500
  H   -3.8311700   -1.7788600   -1.9579100
  H   -3.2293600    0.9896800    6.8650100
  H    0.6040000   -3.6861600   -4.8234800
  H   -3.6477900  -14.7943100    0.0229800
  H   -6.0786000  -13.7600500    2.3286100
  H    1.8091800   -8.9915300    4.0171500
  H    0.3081300   -7.4553000    7.4523000
