/test.data/smiles/fullerenes-ccd1/c92cc1/No.49-C2.test

http://github.com/kappamodeler/jkappa · Unknown · 93 lines · 93 code · 0 blank · 0 comment · 0 complexity · d69fc9f461d7b013c045373478f2c06e MD5 · raw file 

    

  1. 92
    2. 

  2.   C    1    3.60012     1.77445     1.71872     2    2    4   58    0
    3. 

  3.   C    2    4.49571     1.31127      .73381     2    1    3   35    0
    4. 

  4.   C    3    4.87309     -.06146      .64818     2    2    6   18    0
    5. 

  5.   C    4    3.04148      .81209     2.65443     2    1    5    8    0
    6. 

  6.   C    5    3.51696     -.49857     2.61387     2    4    6   11    0
    7. 

  7.   C    6    4.43931     -.95055     1.62109     2    3    5   19    0
    8. 

  8.   C    7    1.16654     2.31002     3.11796     2    8   15   57    0
    9. 

  9.   C    8    1.70996     1.04210     3.24374     2    4    7    9    0
    10. 

  10.   C    9     .80920     -.05970     3.53647     2    8   10   13    0
    11. 

  11.   C   10    1.34034    -1.40850     3.41853     2    9   11   12    0
    12. 

  12.   C   11    2.65455    -1.61302     2.95729     2    5   10   20    0
    13. 

  13.   C   12     .45351    -2.48187     3.26121     2   10   22   92    0
    14. 

  14.   C   13    -.61585      .14229     3.52356     2    9   14   91    0
    15. 

  15.   C   14   -1.14436     1.46765     3.30879     2   13   15   86    0
    16. 

  16.   C   15    -.23335     2.53150     3.20022     2    7   14   67    0
    17. 

  17.   C   16    4.40760    -1.72760    -1.09331     2   17   18   24    0
    18. 

  18.   C   17    4.07056    -2.69987     -.05979     2   16   19   27    0
    19. 

  19.   C   18    4.81975     -.45996     -.75427     2    3   16   34    0
    20. 

  20.   C   19    4.07404    -2.31020     1.26322     2    6   17   20    0
    21. 

  21.   C   20    2.97187    -2.70861     2.11062     2   11   19   21    0
    22. 

  22.   C   21    1.94661    -3.56988     1.64205     2   20   22   26    0
    23. 

  23.   C   22     .74073    -3.53856     2.35143     2   12   21   54    0
    24. 

  24.   C   23    1.54467    -3.31518    -2.50424     2   25   28   30    0
    25. 

  25.   C   24    3.49308    -1.90177    -2.19142     2   16   25   32    0
    26. 

  26.   C   25    2.77300    -3.12442    -1.92923     2   23   24   27    0
    27. 

  27.   C   26    1.91073    -3.94856      .23209     2   21   27   29    0
    28. 

  28.   C   27    2.98989    -3.52889     -.56962     2   17   25   26    0
    29. 

  29.   C   28     .50237    -3.97056    -1.77703     2   23   29   51    0
    30. 

  30.   C   29     .61726    -4.20797     -.40351     2   26   28   55    0
    31. 

  31.   C   30     .95921    -2.26374    -3.29766     2   23   31   44    0
    32. 

  32.   C   31    1.51455     -.98686    -3.35670     2   30   32   41    0
    33. 

  33.   C   32    2.86243     -.80463    -2.81326     2   24   31   33    0
    34. 

  34.   C   33    3.33183      .52872    -2.48565     2   32   34   36    0
    35. 

  35.   C   34    4.35684      .66273    -1.52555     2   18   33   35    0
    36. 

  36.   C   35    4.37839     1.79494     -.63688     2    2   34   38    0
    37. 

  37.   C   36    2.48191     1.67694    -2.75619     2   33   37   42    0
    38. 

  38.   C   37    2.75459     2.87755    -2.07096     2   36   38   39    0
    39. 

  39.   C   38    3.61050     2.88514     -.91686     2   35   37   59    0
    40. 

  40.   C   39    1.73258     3.85455    -1.80625     2   37   40   62    0
    41. 

  41.   C   40     .51161     3.72571    -2.40346     2   39   43   63    0
    42. 

  42.   C   41     .60884      .15865    -3.51605     2   31   42   47    0
    43. 

  43.   C   42    1.13748     1.48300    -3.29511     2   36   41   43    0
    44. 

  44.   C   43     .22656     2.54640    -3.18178     2   40   42   49    0
    45. 

  45.   C   44    -.46043    -2.46663    -3.26610     2   30   46   51    0
    46. 

  46.   C   45   -2.66161    -1.59938    -2.95823     2   46   52   72    0
    47. 

  47.   C   46   -1.34737    -1.39263    -3.41838     2   44   45   47    0
    48. 

  48.   C   47    -.81618     -.04330    -3.52985     2   41   46   48    0
    49. 

  49.   C   48   -1.71681     1.05723    -3.23197     2   47   49   73    0
    50. 

  50.   C   49   -1.17332     2.32448    -3.10039     2   43   48   68    0
    51. 

  51.   C   50   -1.95336    -3.56238    -1.65205     2   51   52   53    0
    52. 

  52.   C   51    -.74750    -3.52763    -2.36127     2   28   44   50    0
    53. 

  53.   C   52   -2.97877    -2.69894    -2.11667     2   45   50   79    0
    54. 

  54.   C   53   -1.91747    -3.94762     -.24390     2   50   55   56    0
    55. 

  55.   C   54    -.50908    -3.97889     1.76503     2   22   55   81    0
    56. 

  56.   C   55    -.62396    -4.20990      .39042     2   29   53   54    0
    57. 

  57.   C   56   -2.99666    -3.53163      .55974     2   53   78   83    0
    58. 

  58.   C   57    1.74201     3.31339     2.22425     2    7   58   61    0
    59. 

  59.   C   58    2.87560     3.01589     1.44814     2    1   57   59    0
    60. 

  60.   C   59    2.94399     3.60073      .15918     2   38   58   62    0
    61. 

  61.   C   60     .64614     4.48868      .35652     2   61   62   64    0
    62. 

  62.   C   61     .68970     4.11462     1.72726     2   57   60   67    0
    63. 

  63.   C   62    1.81488     4.25412     -.40078     2   39   59   60    0
    64. 

  64.   C   63    -.69657     4.12275    -1.70163     2   40   64   68    0
    65. 

  65.   C   64    -.65306     4.49033     -.32913     2   60   63   65    0
    66. 

  66.   C   65   -1.82179     4.25214      .42705     2   64   66   70    0
    67. 

  67.   C   66   -1.73943     3.84592     1.83063     2   65   67   85    0
    68. 

  68.   C   67    -.51846     3.71427     2.42723     2   15   61   66    0
    69. 

  69.   C   68   -1.74886     3.32378    -2.20224     2   49   63   69    0
    70. 

  70.   C   69   -2.88254     3.02271    -1.42754     2   68   70   76    0
    71. 

  71.   C   70   -2.95097     3.60145     -.13589     2   65   69   84    0
    72. 

  72.   C   71   -4.44615     -.94304    -1.61882     2   72   74   79    0
    73. 

  73.   C   72   -3.52391     -.48634    -2.60944     2   45   71   73    0
    74. 

  74.   C   73   -3.04836      .82455    -2.64376     2   48   72   76    0
    75. 

  75.   C   74   -4.88003     -.05840     -.64172     2   71   75   80    0
    76. 

  76.   C   75   -4.50275     1.31476     -.72101     2   74   76   87    0
    77. 

  77.   C   76   -3.60710     1.78259    -1.70368     2   69   73   75    0
    78. 

  78.   C   77   -4.41441    -1.73272     1.09181     2   78   80   82    0
    79. 

  79.   C   78   -4.07738    -2.70019      .05374     2   56   77   79    0
    80. 

  80.   C   79   -4.08095    -2.30438    -1.26740     2   52   71   78    0
    81. 

  81.   C   80   -4.82651     -.46347      .75884     2   74   77   88    0
    82. 

  82.   C   81   -1.55145    -3.32699     2.49515     2   54   83   92    0
    83. 

  83.   C   82   -3.49989    -1.91210     2.18905     2   77   83   90    0
    84. 

  84.   C   83   -2.77982    -3.13353     1.92109     2   56   81   82    0
    85. 

  85.   C   84   -3.61739     2.88071      .93687     2   70   85   87    0
    86. 

  86.   C   85   -2.76148     2.86778     2.09097     2   66   84   86    0
    87. 

  87.   C   86   -2.48883     1.66409     2.77081     2   14   85   89    0
    88. 

  88.   C   87   -4.38529     1.79187      .65196     2   75   84   88    0
    89. 

  89.   C   88   -4.36363      .65558     1.53540     2   80   87   89    0
    90. 

  90.   C   89   -3.33872      .51708     2.49493     2   86   88   90    0
    91. 

  91.   C   90   -2.86931     -.81786     2.81611     2   82   89   91    0
    92. 

  92.   C   91   -1.52150    -1.00262     3.35857     2   13   90   92    0
    93. 

  93.   C   92    -.96612    -2.27922     3.29345     2   12   81   91    0
    94.