/test.data/smiles/fullerenes-ccd1/c92cc1/No.62-C1.test

http://github.com/kappamodeler/jkappa · Unknown · 93 lines · 93 code · 0 blank · 0 comment · 0 complexity · cee59979f80e071af7b23b2bb195280c MD5 · raw file 

    

  1. 92
    2. 

  2.   C    1    3.39829    -2.46323    -2.27779     2    2    6   54    0
    3. 

  3.   C    2    3.54446     -.99082    -2.59197     2    1    3    9    0
    4. 

  4.   C    3    4.58906     -.19327    -1.83428     2    2    4   53    0
    5. 

  5.   C    4    4.46646     1.32949    -1.80895     2    3    5   27    0
    6. 

  6.   C    5    3.49022     2.01882    -2.72961     2    4   10   17    0
    7. 

  7.   C    6    2.13678    -3.22427    -2.69474     2    1    7   59    0
    8. 

  8.   C    7     .93869    -2.41577    -3.15481     2    6    8   14    0
    9. 

  9.   C    8    1.07943     -.94067    -3.43428     2    7    9   12    0
    10. 

  10.   C    9    2.42147     -.26822    -3.29738     2    2    8   10    0
    11. 

  11.   C   10    2.57980     1.19991    -3.63917     2    5    9   20    0
    12. 

  12.   C   11   -1.45297     -.81286    -4.09585     2   12   13   41    0
    13. 

  13.   C   12    -.10356     -.14506    -3.92070     2    8   11   19    0
    14. 

  14.   C   13   -1.63130    -2.25440    -3.61830     2   11   14   90    0
    15. 

  15.   C   14    -.43876    -3.03531    -3.10698     2    7   13   15    0
    16. 

  16.   C   15    -.68865    -4.23244    -2.21071     2   14   58   87    0
    17. 

  17.   C   16     .28501     4.04507    -2.57734     2   18   21   23    0
    18. 

  18.   C   17    2.76094     3.27882    -2.27325     2    5   18   25    0
    19. 

  19.   C   18    1.48153     3.33426    -3.09961     2   16   17   20    0
    20. 

  20.   C   19    -.03333     1.36530    -3.88627     2   12   20   22    0
    21. 

  21.   C   20    1.32461     2.04262    -3.89786     2   10   18   19    0
    22. 

  22.   C   21   -1.10438     3.56951    -2.96595     2   16   22   36    0
    23. 

  23.   C   22   -1.23345     2.12506    -3.41127     2   19   21   42    0
    24. 

  24.   C   23     .25746     4.54632    -1.13757     2   16   24   37    0
    25. 

  25.   C   24    1.32340     4.00520     -.20694     2   23   25   30    0
    26. 

  26.   C   25    2.59670     3.44509     -.77092     2   17   24   26    0
    27. 

  27.   C   26    3.62296     2.83773      .16223     2   25   27   28    0
    28. 

  28.   C   27    4.60769     1.80798     -.36690     2    4   26   46    0
    29. 

  29.   C   28    3.32137     2.82770     1.61191     2   26   31   44    0
    30. 

  30.   C   29    -.42570     3.78051     1.71525     2   30   32   40    0
    31. 

  31.   C   30    1.01352     3.85579     1.26536     2   24   29   31    0
    32. 

  32.   C   31    2.14000     3.55449     2.23141     2   28   30   34    0
    33. 

  33.   C   32    -.76623     3.36975     3.13463     2   29   33   83    0
    34. 

  34.   C   33     .32453     2.62774     3.90412     2   32   34   64    0
    35. 

  35.   C   34    1.77191     2.75513     3.49223     2   31   33   50    0
    36. 

  36.   C   35   -3.33629     3.29075    -1.62313     2   36   38   43    0
    37. 

  37.   C   36   -2.04164     4.02727    -1.85691     2   21   35   37    0
    38. 

  38.   C   37   -1.20785     4.50879     -.67228     2   23   36   40    0
    39. 

  39.   C   38   -3.85699     3.09373     -.20378     2   35   39   79    0
    40. 

  40.   C   39   -2.84524     3.21525      .92162     2   38   40   82    0
    41. 

  41.   C   40   -1.52089     3.90580      .68437     2   29   37   39    0
    42. 

  42.   C   41   -2.65352     -.04575    -3.56084     2   11   42   84    0
    43. 

  43.   C   42   -2.54443     1.39723    -3.21238     2   22   41   43    0
    44. 

  44.   C   43   -3.68528     2.06475    -2.46775     2   35   42   86    0
    45. 

  45.   C   44    3.68538     1.64525     2.46614     2   28   45   50    0
    46. 

  46.   C   45    4.39326      .46965     1.89919     2   44   46   47    0
    47. 

  47.   C   46    4.93643      .57907      .49007     2   27   45   53    0
    48. 

  48.   C   47    4.06981     -.89292     2.47523     2   45   48   51    0
    49. 

  49.   C   48    2.87418    -1.02927     3.41931     2   47   49   69    0
    50. 

  50.   C   49    2.08342      .17800     3.82011     2   48   50   65    0
    51. 

  51.   C   50    2.71140     1.54697     3.62531     2   34   44   49    0
    52. 

  52.   C   51    4.09855    -2.12765     1.57266     2   47   52   55    0
    53. 

  53.   C   52    4.38798    -1.96021      .09631     2   51   53   54    0
    54. 

  54.   C   53    4.93350     -.64566     -.41602     2    3   46   52    0
    55. 

  55.   C   54    3.81751    -2.95081     -.89487     2    1   52   57    0
    56. 

  56.   C   55    2.95490    -3.04827     1.99892     2   51   56   69    0
    57. 

  57.   C   56    2.20645    -3.83718      .94275     2   55   57   62    0
    58. 

  58.   C   57    2.82344    -4.01210     -.43241     2   54   56   59    0
    59. 

  59.   C   58     .46208    -4.73938    -1.34607     2   15   59   63    0
    60. 

  60.   C   59    1.86975    -4.25501    -1.60037     2    6   57   58    0
    61. 

  61.   C   60   -1.50790    -3.59106     2.34495     2   61   70   74    0
    62. 

  62.   C   61    -.02995    -3.41684     2.22659     2   60   62   68    0
    63. 

  63.   C   62     .73566    -4.13350     1.14065     2   56   61   63    0
    64. 

  64.   C   63    -.02932    -4.91453      .09006     2   58   62   75    0
    65. 

  65.   C   64    -.21743     1.28704     4.39286     2   33   65   76    0
    66. 

  66.   C   65     .58455      .05829     4.00642     2   49   64   67    0
    67. 

  67.   C   66   -1.63197    -1.25749     3.52566     2   67   70   78    0
    68. 

  68.   C   67    -.12426    -1.19100     3.53773     2   65   66   68    0
    69. 

  69.   C   68     .66203    -2.35392     3.03626     2   61   67   69    0
    70. 

  70.   C   69    2.17028    -2.34259     3.10618     2   48   55   68    0
    71. 

  71.   C   70   -2.33039    -2.53689     3.09571     2   60   66   72    0
    72. 

  72.   C   71   -4.32109    -1.05071     2.24767     2   72   77   91    0
    73. 

  73.   C   72   -3.62549    -2.38653     2.31084     2   70   71   73    0
    74. 

  74.   C   73   -3.48657    -3.23157     1.05262     2   72   74   88    0
    75. 

  75.   C   74   -2.21179    -4.01799     1.24330     2   60   73   75    0
    76. 

  76.   C   75   -1.53713    -4.66007      .06113     2   63   74   87    0
    77. 

  77.   C   76   -1.71806     1.29011     4.09479     2   64   78   83    0
    78. 

  78.   C   77   -3.80364      .12503     3.06905     2   71   78   81    0
    79. 

  79.   C   78   -2.42904      .01415     3.69866     2   66   76   77    0
    80. 

  80.   C   79   -4.69733     1.82149     -.23256     2   38   80   86    0
    81. 

  81.   C   80   -4.84812      .98864     1.01406     2   79   81   91    0
    82. 

  82.   C   81   -4.13753     1.40200     2.29775     2   77   80   82    0
    83. 

  83.   C   82   -3.08962     2.49597     2.22980     2   39   81   83    0
    84. 

  84.   C   83   -2.05307     2.56664     3.33068     2   32   76   82    0
    85. 

  85.   C   84   -3.48608     -.89315    -2.81070     2   41   85   90    0
    86. 

  86.   C   85   -4.22894     -.34023    -1.61728     2   84   86   92    0
    87. 

  87.   C   86   -4.54153     1.14515    -1.58861     2   43   79   85    0
    88. 

  88.   C   87   -1.94419    -4.21684    -1.33939     2   15   75   89    0
    89. 

  89.   C   88   -3.60601    -2.50262     -.27783     2   73   89   92    0
    90. 

  90.   C   89   -2.89770    -3.04472    -1.48026     2   87   88   90    0
    91. 

  91.   C   90   -2.91475    -2.28169    -2.78890     2   13   84   89    0
    92. 

  92.   C   91   -4.86647     -.53482      .91972     2   71   80   92    0
    93. 

  93.   C   92   -4.30313    -1.15840     -.34571     2   85   88   91    0
    94.