/test.data/smiles/fullerenes-ccd1/c98cc1/No.253-C3.test

http://github.com/kappamodeler/jkappa · Unknown · 99 lines · 99 code · 0 blank · 0 comment · 0 complexity · 4e3a66a7eb1c44185e25d98b650b1f6b MD5 · raw file 

    

  1. 98
    2. 

  2.   C    1    1.63006     4.34967      .40117     2    2    7   66    0
    3. 

  3.   C    2     .30609     4.30023     -.09251     2    1    3   64    0
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  4.   C    3     .06103     3.87328    -1.52393     2    2    4    9    0
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  5.   C    4   -1.34962     3.82229    -2.06541     2    3    5    6    0
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  6.   C    5   -2.51139     4.05575    -1.12129     2    4   18   65    0
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  7.   C    6   -1.62738     3.09119    -3.36483     2    4   12   16    0
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  8.   C    7    2.79664     3.88008     -.37372     2    1    8   75    0
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  9.   C    8    2.58660     3.24943    -1.73038     2    7    9   14    0
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  10.   C    9    1.19710     3.27113    -2.32179     2    3    8   11    0
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  11.   C   10    1.97144     1.61274    -4.19616     2   11   13   27    0
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  12.   C   11     .92889     2.55377    -3.62357     2    9   10   12    0
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  13.   C   12    -.48057     2.48305    -4.16949     2    6   11   29    0
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  14.   C   13    3.25786     1.36494    -3.41180     2   10   14   98    0
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  15.   C   14    3.56546     2.18899    -2.18414     2    8   13   15    0
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  16.   C   15    4.58504     1.65699    -1.19592     2   14   74   93    0
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  17.   C   16   -2.80250     2.11591    -3.41259     2    6   17   21    0
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  18.   C   17   -3.66925     1.97112    -2.18436     2   16   18   25    0
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  19.   C   18   -3.71843     3.12089    -1.19692     2    5   17   19    0
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  20.   C   19   -4.09501     2.79955      .23422     2   18   20   47    0
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  21.   C   20   -4.62712     1.58101      .60138     2   19   26   32    0
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  22.   C   21   -2.37394      .87746    -4.19604     2   16   23   29    0
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  23.   C   22   -1.90254    -1.68121    -4.16890     2   23   30   37    0
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  24.   C   23   -2.66801     -.49560    -3.62285     2   21   22   24    0
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  25.   C   24   -3.42359     -.62122    -2.32116     2   23   25   39    0
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  26.   C   25   -4.09813      .59384    -1.72973     2   17   24   26    0
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  27.   C   26   -4.74901      .46151     -.37301     2   20   25   41    0
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  28.   C   27    1.49383      .25909    -4.71510     2   10   28   87    0
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  29.   C   28     .01088     -.00962    -4.85191     2   27   29   30    0
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  30.   C   29    -.96316     1.14037    -4.71568     2   12   21   28    0
    31. 

  31.   C   30    -.49835    -1.42806    -4.71527     2   22   28   90    0
    32. 

  32.   C   31   -3.95559    -1.38686     2.85233     2   33   34   43    0
    33. 

  33.   C   32   -4.55287     1.05624     2.03219     2   20   33   45    0
    34. 

  34.   C   33   -4.65758     -.46853     1.88368     2   31   32   41    0
    35. 

  35.   C   34   -3.48714    -2.75360     2.35130     2   31   36   58    0
    36. 

  36.   C   35   -2.65460    -4.16367      .33245     2   36   42   56    0
    37. 

  37.   C   36   -3.44477    -2.98084      .84790     2   34   35   40    0
    38. 

  38.   C   37   -1.85631    -2.97799    -3.36398     2   22   38   84    0
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  39.   C   38   -2.62871    -3.10250    -2.06454     2   37   39   42    0
    40. 

  40.   C   39   -3.37770    -1.90581    -1.52302     2   24   38   40    0
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  41.   C   40   -3.86920    -1.90601     -.09127     2   36   39   41    0
    42. 

  42.   C   41   -4.57284     -.78340      .40225     2   26   33   40    0
    43. 

  43.   C   42   -2.25023    -4.22521    -1.12036     2   35   38   86    0
    44. 

  44.   C   43   -2.89785     -.81605     3.79051     2   31   44   49    0
    45. 

  45.   C   44   -2.47989      .62848     3.59549     2   43   45   52    0
    46. 

  46.   C   45   -3.35265     1.58073     2.80769     2   32   44   46    0
    47. 

  47.   C   46   -2.82381     2.96353     2.46713     2   45   47   48    0
    48. 

  48.   C   47   -3.29271     3.63101     1.18407     2   19   46   65    0
    49. 

  49.   C   48   -1.55193     3.46072     3.12435     2   46   53   63    0
    50. 

  50.   C   49   -1.81285    -1.88654     3.96590     2   43   50   58    0
    51. 

  51.   C   50    -.35878    -1.46738     3.93362     2   49   51   60    0
    52. 

  52.   C   51     .00948     -.00853     3.94321     2   50   52   55    0
    53. 

  53.   C   52   -1.06946     1.03972     3.93526     2   44   51   53    0
    54. 

  54.   C   53    -.70468     2.50860     3.96525     2   48   52   68    0
    55. 

  55.   C   54    2.54637     -.64706     3.96537     2   55   61   71    0
    56. 

  56.   C   55    1.45659      .40253     3.93192     2   51   54   67    0
    57. 

  57.   C   56   -1.49198    -4.68988     1.18480     2   35   57   81    0
    58. 

  58.   C   57   -1.14799    -3.95018     2.46793     2   56   58   59    0
    59. 

  59.   C   58   -2.21410    -3.09645     3.12515     2   34   49   57    0
    60. 

  60.   C   59     .31420    -3.71649     2.80820     2   57   60   83    0
    61. 

  61.   C   60     .70244    -2.48335     3.59426     2   50   59   61    0
    62. 

  62.   C   61    2.16209    -2.12232     3.79006     2   54   60   77    0
    63. 

  63.   C   62     .79868     4.11542     2.85145     2   63   66   68    0
    64. 

  64.   C   63    -.61916     4.39210     2.35054     2   48   62   64    0
    65. 

  65.   C   64    -.83711     4.46886      .84708     2    2   63   65    0
    66. 

  66.   C   65   -2.25641     4.37538      .33185     2    5   47   64    0
    67. 

  67.   C   66    1.94477     4.26540     1.88277     2    1   62   69    0
    68. 

  68.   C   67    1.80592     1.82981     3.59264     2   55   68   70    0
    69. 

  69.   C   68     .76467     2.91388     3.78981     2   53   62   67    0
    70. 

  70.   C   69    3.21325     3.41299     2.03155     2   66   70   75    0
    71. 

  71.   C   70    3.06789     2.11113     2.80741     2   67   69   72    0
    72. 

  72.   C   71    3.79498     -.38889     3.12516     2   54   72   78    0
    73. 

  73.   C   72    4.00145      .96182     2.46832     2   70   71   73    0
    74. 

  74.   C   73    4.81330     1.03408     1.18511     2   72   74   80    0
    75. 

  75.   C   74    4.49405     2.14447      .23475     2   15   73   75    0
    76. 

  76.   C   75    3.70488     3.21471      .60094     2    7   69   74    0
    77. 

  77.   C   76    2.74163    -3.82036     1.88430     2   77   83   94    0
    78. 

  78.   C   77    3.18578    -2.75268     2.85284     2   61   76   78    0
    79. 

  79.   C   78    4.13534    -1.66298     2.35232     2   71   77   79    0
    80. 

  80.   C   79    4.31089    -1.51244      .84907     2   78   80   95    0
    81. 

  81.   C   80    4.93959     -.23621      .33376     2   73   79   93    0
    82. 

  82.   C   81    -.37043    -4.96885      .23512     2   56   82   86    0
    83. 

  83.   C   82     .95112    -4.81967      .60219     2   81   83   91    0
    84. 

  84.   C   83    1.36897    -4.49317     2.03284     2   59   76   82    0
    85. 

  85.   C   84    -.42427    -3.50832    -3.41176     2   37   85   90    0
    86. 

  86.   C   85     .13423    -4.18581    -2.18315     2   84   86   92    0
    87. 

  87.   C   86    -.83710    -4.80332    -1.19598     2   42   81   85    0
    88. 

  88.   C   87    2.41485     -.82996    -4.16779     2   27   89   98    0
    89. 

  89.   C   88    2.25573    -2.67508    -2.31895     2   89   92   96    0
    90. 

  90.   C   89    1.77045    -2.08557    -3.62188     2   87   88   90    0
    91. 

  91.   C   90     .43441    -2.51825    -4.19555     2   30   84   89    0
    92. 

  92.   C   91    1.98168    -4.36466     -.37178     2   82   92   94    0
    93. 

  93.   C   92    1.54120    -3.86728    -1.72825     2   85   88   91    0
    94. 

  94.   C   93    4.79098      .14396    -1.11930     2   15   80   97    0
    95. 

  95.   C   94    2.97167    -3.58888      .40323     2   76   91   95    0
    96. 

  96.   C   95    3.59197    -2.41779     -.08980     2   79   94   96    0
    97. 

  97.   C   96    3.34507    -1.99210    -1.52106     2   88   95   97    0
    98. 

  98.   C   97    4.00778     -.74590    -2.06291     2   93   96   98    0
    99. 

  99.   C   98    3.51463     -.14063    -3.36306     2   13   87   97    0
    100.