/test.data/smiles/fullerenes-ccd1/c92cc1/No.47-C1.test

http://github.com/kappamodeler/jkappa · Unknown · 93 lines · 93 code · 0 blank · 0 comment · 0 complexity · 0d300370f474902b44142a987dade34c MD5 · raw file 

    

  1. 92
    2. 

  2.   C    1    1.43961    -3.47473     2.26748     2    2    8   54    0
    3. 

  3.   C    2    2.38076    -2.49026     2.51414     2    1    3    7    0
    4. 

  4.   C    3    3.52047    -2.44811     1.62939     2    2    4   53    0
    5. 

  5.   C    4    4.29958    -1.23500     1.47017     2    3    5   26    0
    6. 

  6.   C    5    4.01537     -.15129     2.23780     2    4    6   12    0
    7. 

  7.   C    6    2.85818     -.16752     3.13301     2    5    7   23    0
    8. 

  8.   C    7    1.94874    -1.27135     3.18224     2    2    6   19    0
    9. 

  9.   C    8     .08433    -3.31966     2.70334     2    1    9   59    0
    10. 

  10.   C    9    -.39308    -2.09668     3.19551     2    8   18   19    0
    11. 

  11.   C   10    3.92432     2.58655     -.26949     2   11   16   27    0
    12. 

  12.   C   11    4.43028     1.41119      .29966     2   10   12   25    0
    13. 

  13.   C   12    4.15595     1.19520     1.69955     2    5   11   13    0
    14. 

  14.   C   13    3.25455     1.99952     2.39383     2   12   15   23    0
    15. 

  15.   C   14    1.42193     3.59630     2.24910     2   15   24   39    0
    16. 

  16.   C   15    2.69789     3.17026     1.79573     2   13   14   16    0
    17. 

  17.   C   16    3.06378     3.47340      .47180     2   10   15   38    0
    18. 

  18.   C   17   -2.62761    -2.76927     2.40807     2   18   58   87    0
    19. 

  19.   C   18   -1.81213    -1.81030     3.04934     2    9   17   90    0
    20. 

  20.   C   19     .56206    -1.02220     3.42549     2    7    9   21    0
    21. 

  21.   C   20   -1.32755      .65590     3.31598     2   21   90   91    0
    22. 

  22.   C   21     .08024      .35435     3.53075     2   19   20   22    0
    23. 

  23.   C   22    1.03093     1.41849     3.46488     2   21   23   24    0
    24. 

  24.   C   23    2.41405     1.13391     3.25218     2    6   13   22    0
    25. 

  25.   C   24     .60748     2.73256     3.12900     2   14   22   92    0
    26. 

  26.   C   25    4.63027      .23265     -.55887     2   11   26   29    0
    27. 

  27.   C   26    4.62297    -1.07393      .05390     2    4   25   43    0
    28. 

  28.   C   27    3.48546     2.62169    -1.65187     2   10   28   30    0
    29. 

  29.   C   28    3.61437     1.49170    -2.43698     2   27   29   31    0
    30. 

  30.   C   29    4.24847      .30420    -1.90319     2   25   28   41    0
    31. 

  31.   C   30    2.30129     3.40754    -1.73733     2   27   33   38    0
    32. 

  32.   C   31    2.53057     1.08995    -3.26738     2   28   32   45    0
    33. 

  33.   C   32    1.31877     1.78555    -3.29267     2   31   33   47    0
    34. 

  34.   C   33    1.21182     3.01549    -2.53056     2   30   32   36    0
    35. 

  35.   C   34   -1.61216     4.29006     -.40101     2   35   78   86    0
    36. 

  36.   C   35    -.30776     4.24577     -.93562     2   34   36   40    0
    37. 

  37.   C   36    -.10449     3.54718    -2.18924     2   33   35   37    0
    38. 

  38.   C   37   -1.21212     2.96863    -2.82033     2   36   46   79    0
    39. 

  39.   C   38    2.08785     4.01332     -.43304     2   16   30   40    0
    40. 

  40.   C   39     .55521     4.30391     1.40678     2   14   40   82    0
    41. 

  41.   C   40     .81388     4.37881     -.00295     2   35   38   39    0
    42. 

  42.   C   41    3.64866     -.83133    -2.56284     2   29   42   45    0
    43. 

  43.   C   42    3.57169    -2.08629    -1.92748     2   41   43   44    0
    44. 

  44.   C   43    4.12765    -2.19978     -.60600     2   26   42   53    0
    45. 

  45.   C   44    2.48407    -2.92870    -2.27257     2   42   50   51    0
    46. 

  46.   C   45    2.57190     -.35558    -3.37499     2   31   41   49    0
    47. 

  47.   C   46   -1.09764     1.68931    -3.50225     2   37   47   64    0
    48. 

  48.   C   47     .11013     1.03178    -3.63627     2   32   46   48    0
    49. 

  49.   C   48     .11603     -.43222    -3.64425     2   47   49   66    0
    50. 

  50.   C   49    1.39832    -1.10727    -3.53279     2   45   48   50    0
    51. 

  51.   C   50    1.43037    -2.44625    -3.07494     2   44   49   68    0
    52. 

  52.   C   51    1.92198    -3.89589    -1.32392     2   44   52   55    0
    53. 

  53.   C   52    2.38240    -3.92706      .02921     2   51   53   54    0
    54. 

  54.   C   53    3.48236    -3.08029      .38742     2    3   43   52    0
    55. 

  55.   C   54    1.44595    -4.22932     1.02935     2    1   52   57    0
    56. 

  56.   C   55     .55697    -4.04222    -1.60968     2   51   56   68    0
    57. 

  57.   C   56    -.39775    -4.34705     -.60067     2   55   57   62    0
    58. 

  58.   C   57     .08806    -4.54618      .70502     2   54   56   59    0
    59. 

  59.   C   58   -2.03817    -3.85419     1.66618     2   17   59   63    0
    60. 

  60.   C   59    -.71793    -4.14122     1.83642     2    8   57   58    0
    61. 

  61.   C   60   -3.28610    -2.31017    -1.87405     2   61   69   71    0
    62. 

  62.   C   61   -2.08919    -3.02260    -1.91123     2   60   62   67    0
    63. 

  63.   C   62   -1.77440    -3.89980     -.79403     2   56   61   63    0
    64. 

  64.   C   63   -2.62169    -3.87980      .33349     2   58   62   72    0
    65. 

  65.   C   64   -2.32315      .97434    -3.32278     2   46   65   74    0
    66. 

  66.   C   65   -2.32573     -.42526    -3.21318     2   64   66   69    0
    67. 

  67.   C   66   -1.08165    -1.15246    -3.34909     2   48   65   67    0
    68. 

  68.   C   67   -1.00971    -2.50976    -2.77875     2   61   66   68    0
    69. 

  69.   C   68     .22428    -3.11607    -2.68226     2   50   55   67    0
    70. 

  70.   C   69   -3.40922    -1.00466    -2.50753     2   60   65   76    0
    71. 

  71.   C   70   -4.74531    -1.01047     -.61054     2   71   73   76    0
    72. 

  72.   C   71   -4.15689    -2.33084     -.74082     2   60   70   72    0
    73. 

  73.   C   72   -3.78330    -3.05221      .38508     2   63   71   87    0
    74. 

  74.   C   73   -4.83831     -.42282      .63543     2   70   80   88    0
    75. 

  75.   C   74   -3.21066     1.78522    -2.55102     2   64   75   79    0
    76. 

  76.   C   75   -4.09940     1.19825    -1.63423     2   74   76   81    0
    77. 

  77.   C   76   -4.28678     -.21060    -1.73885     2   69   70   75    0
    78. 

  78.   C   77   -3.56357     3.02717     -.04384     2   78   81   85    0
    79. 

  79.   C   78   -2.71658     3.66949    -1.05146     2   34   77   79    0
    80. 

  80.   C   79   -2.52190     3.03594    -2.26584     2   37   74   78    0
    81. 

  81.   C   80   -4.54893      .99321      .78724     2   73   81   83    0
    82. 

  82.   C   81   -4.26470     1.82553     -.31812     2   75   77   80    0
    83. 

  83.   C   82    -.78748     4.06449     1.88904     2   39   86   92    0
    84. 

  84.   C   83   -3.82036     1.15382     2.00228     2   80   84   89    0
    85. 

  85.   C   84   -2.94276     2.21934     2.19445     2   83   85   91    0
    86. 

  86.   C   85   -2.98064     3.25798     1.22295     2   77   84   86    0
    87. 

  87.   C   86   -1.84053     4.13571     1.03025     2   34   82   85    0
    88. 

  88.   C   87   -3.81012    -2.39435     1.68730     2   17   72   88    0
    89. 

  89.   C   88   -4.27830    -1.10456     1.79103     2   73   87   89    0
    90. 

  90.   C   89   -3.53457     -.14655     2.56006     2   83   88   90    0
    91. 

  91.   C   90   -2.27792     -.43952     3.10837     2   18   20   89    0
    92. 

  92.   C   91   -1.71981     1.98415     2.95673     2   20   84   92    0
    93. 

  93.   C   92    -.73122     3.00579     2.89179     2   24   82   91    0
    94.