/test.data/smiles/fullerenes-ccd1/c92cc1/No.21-Cs.test

http://github.com/kappamodeler/jkappa · Unknown · 93 lines · 93 code · 0 blank · 0 comment · 0 complexity · 18af6ae2ca80b5548446c0e4346d94d3 MD5 · raw file 

    

  1. 92
    2. 

  2.   C    1   -2.66716     2.80574    -2.17847     2    2    8   60    0
    3. 

  3.   C    2   -3.41015     1.63336    -2.11127     2    1    3    7    0
    4. 

  4.   C    3   -4.31967     1.52227    -1.02404     2    2    4   57    0
    5. 

  5.   C    4   -4.85461      .23580     -.64077     2    3    5   12    0
    6. 

  6.   C    5   -4.55063     -.87313    -1.40153     2    4    6   13    0
    7. 

  7.   C    6   -3.50120     -.77281    -2.41813     2    5    7   23    0
    8. 

  8.   C    7   -2.84774      .42234    -2.70263     2    2    6   20    0
    9. 

  9.   C    8   -1.38788     2.84082    -2.85818     2    1    9   62    0
    10. 

  10.   C    9    -.71750     1.64454    -3.19384     2    8   19   20    0
    11. 

  11.   C   10   -4.50249    -1.06900     1.40288     2   11   12   27    0
    12. 

  12.   C   11   -4.43273    -2.27859      .61051     2   10   13   15    0
    13. 

  13.   C   12   -4.79683      .14727      .80520     2    4   10   26    0
    14. 

  14.   C   13   -4.44155    -2.17573     -.78175     2    5   11   14    0
    15. 

  15.   C   14   -3.46229    -2.92003    -1.55070     2   13   17   23    0
    16. 

  16.   C   15   -3.45481    -3.14328     1.24867     2   11   16   28    0
    17. 

  17.   C   16   -2.71115    -4.03089      .49679     2   15   17   41    0
    18. 

  18.   C   17   -2.71272    -3.90544     -.95742     2   14   16   92    0
    19. 

  19.   C   18    1.38554     2.84565    -2.86174     2   19   63   71    0
    20. 

  20.   C   19     .71858     1.64701    -3.19564     2    9   18   85    0
    21. 

  21.   C   20   -1.44961      .38284    -3.10872     2    7    9   21    0
    22. 

  22.   C   21    -.73300     -.85007    -3.09065     2   20   22   86    0
    23. 

  23.   C   22   -1.43631    -2.07310    -2.75191     2   21   23   91    0
    24. 

  24.   C   23   -2.81338    -2.01215    -2.47751     2    6   14   22    0
    25. 

  25.   C   24   -3.19371     1.31641     2.27563     2   25   26   43    0
    26. 

  26.   C   25   -2.77724      .02026     2.79762     2   24   27   31    0
    27. 

  27.   C   26   -4.18603     1.34545     1.29109     2   12   24   57    0
    28. 

  28.   C   27   -3.46611    -1.11910     2.39328     2   10   25   28    0
    29. 

  29.   C   28   -2.79753    -2.39929     2.29129     2   15   27   29    0
    30. 

  30.   C   29   -1.43144    -2.54367     2.56167     2   28   30   39    0
    31. 

  31.   C   30    -.70720    -1.39586     3.10998     2   29   31   34    0
    32. 

  32.   C   31   -1.41924     -.16204     3.29511     2   25   30   32    0
    33. 

  33.   C   32    -.69125     1.00313     3.56788     2   31   36   42    0
    34. 

  34.   C   33    1.46119    -2.53854     2.55800     2   34   37   38    0
    35. 

  35.   C   34     .73394    -1.39339     3.10825     2   30   33   35    0
    36. 

  36.   C   35    1.44169     -.15696     3.29162     2   34   36   53    0
    37. 

  37.   C   36     .71005     1.00556     3.56605     2   32   35   48    0
    38. 

  38.   C   37    2.82594    -2.38940     2.28417     2   33   52   79    0
    39. 

  39.   C   38     .74444    -3.61220     1.90118     2   33   39   40    0
    40. 

  40.   C   39    -.71223    -3.61484     1.90316     2   29   38   41    0
    41. 

  41.   C   40    1.41195    -4.35332      .90364     2   38   78   83    0
    42. 

  42.   C   41   -1.37940    -4.35851      .90746     2   16   39   81    0
    43. 

  43.   C   42   -1.15494     2.32223     3.16079     2   32   43   45    0
    44. 

  44.   C   43   -2.29232     2.46976     2.37438     2   24   42   44    0
    45. 

  45.   C   44   -2.29799     3.50999     1.34626     2   43   47   56    0
    46. 

  46.   C   45     .00502     3.14120     2.97669     2   42   46   48    0
    47. 

  47.   C   46     .00230     4.13918     2.02110     2   45   47   49    0
    48. 

  48.   C   47   -1.17370     4.34232     1.21795     2   44   46   58    0
    49. 

  49.   C   48    1.16818     2.32622     3.15778     2   36   45   51    0
    50. 

  50.   C   49    1.17571     4.34621     1.21509     2   46   50   61    0
    51. 

  51.   C   50    2.30312     3.51778     1.34058     2   49   51   67    0
    52. 

  52.   C   51    2.30327     2.47765     2.36862     2   48   50   54    0
    53. 

  53.   C   52    3.48981    -1.10684     2.38473     2   37   53   74    0
    54. 

  54.   C   53    2.79779      .03003     2.79082     2   35   52   54    0
    55. 

  55.   C   54    3.20833     1.32746     2.26766     2   51   53   55    0
    56. 

  56.   C   55    4.19830     1.35986     1.28073     2   54   66   75    0
    57. 

  57.   C   56   -3.12703     3.31317      .16383     2   44   57   60    0
    58. 

  58.   C   57   -4.05045     2.25410      .15823     2    3   26   56    0
    59. 

  59.   C   58    -.72987     4.84665     -.07275     2   47   59   61    0
    60. 

  60.   C   59   -1.42203     4.49490    -1.21473     2   58   60   62    0
    61. 

  61.   C   60   -2.64098     3.73296    -1.09784     2    1   56   59    0
    62. 

  62.   C   61     .72712     4.84903     -.07458     2   49   58   64    0
    63. 

  63.   C   62    -.69469     3.97926    -2.36451     2    8   59   63    0
    64. 

  64.   C   63     .68952     3.98161    -2.36623     2   18   62   64    0
    65. 

  65.   C   64    1.41774     4.49963    -1.21823     2   61   63   65    0
    66. 

  66.   C   65    2.63960     3.74197    -1.10426     2   64   67   71    0
    67. 

  67.   C   66    4.05710     2.26795      .14822     2   55   67   69    0
    68. 

  68.   C   67    3.13004     3.32385      .15616     2   50   65   66    0
    69. 

  69.   C   68    4.86648      .25262     -.65263     2   69   72   75    0
    70. 

  70.   C   69    4.32617     1.53723    -1.03460     2   66   68   70    0
    71. 

  71.   C   70    3.41379     1.64515    -2.11969     2   69   71   84    0
    72. 

  72.   C   71    2.66654     2.81486    -2.18510     2   18   65   70    0
    73. 

  73.   C   72    4.56480     -.85727    -1.41286     2   68   76   87    0
    74. 

  74.   C   73    4.45656    -2.26290      .59951     2   74   76   79    0
    75. 

  75.   C   74    4.52360    -1.05320     1.39203     2   52   73   75    0
    76. 

  76.   C   75    4.81223      .16400      .79354     2   55   68   74    0
    77. 

  77.   C   76    4.46176    -2.16009     -.79285     2   72   73   80    0
    78. 

  78.   C   77    2.73897    -3.89584     -.96471     2   78   80   82    0
    79. 

  79.   C   78    2.74136    -4.02115      .48956     2   40   77   79    0
    80. 

  80.   C   79    3.48338    -3.13103     1.23991     2   37   73   78    0
    81. 

  81.   C   80    3.48345    -2.90777    -1.55978     2   76   77   88    0
    82. 

  82.   C   81    -.66353    -4.69975     -.30364     2   41   83   92    0
    83. 

  83.   C   82    1.40148    -4.14586    -1.43126     2   77   83   90    0
    84. 

  84.   C   83     .69438    -4.69730     -.30558     2   40   81   82    0
    85. 

  85.   C   84    2.85427      .43216    -2.70986     2   70   85   87    0
    86. 

  86.   C   85    1.45521      .38786    -3.11238     2   19   84   86    0
    87. 

  87.   C   86     .74282     -.84745    -3.09258     2   21   85   89    0
    88. 

  88.   C   87    3.51260     -.76068    -2.42707     2   72   84   88    0
    89. 

  89.   C   88    2.82890    -2.00231    -2.48494     2   80   87   89    0
    90. 

  90.   C   89    1.45126    -2.06800    -2.75583     2   86   88   90    0
    91. 

  91.   C   90     .73339    -3.24182    -2.28148     2   82   89   91    0
    92. 

  92.   C   91    -.71307    -3.24438    -2.27945     2   22   90   92    0
    93. 

  93.   C   92   -1.37559    -4.15074    -1.42743     2   17   81   91    0
    94.