/test.data/smiles/fullerenes-ccd1/c92cc1/No.42-C1.test

http://github.com/kappamodeler/jkappa · Unknown · 93 lines · 93 code · 0 blank · 0 comment · 0 complexity · 8e08e76aba6b92dadb3e9766b0062c7b MD5 · raw file 

    

  1. 92
    2. 

  2.   C    1   -3.51168    -2.17741     1.67827     2    3   28   53    0
    3. 

  3.   C    2   -1.84981    -3.89028     1.44476     2    3    4   55    0
    4. 

  4.   C    3   -2.93926    -3.19110      .88071     2    1    2   14    0
    5. 

  5.   C    4    -.83652    -4.51024      .60611     2    2    5    6    0
    6. 

  6.   C    5    -.94836    -4.40882     -.76206     2    4    7   13    0
    7. 

  7.   C    6     .44147    -4.35881     1.22688     2    4    9   56    0
    8. 

  8.   C    7     .21178    -4.09304    -1.54221     2    5    8   19    0
    9. 

  9.   C    8    1.45833    -3.86140     -.95590     2    7    9   24    0
    10. 

  10.   C    9    1.58798    -4.01916      .48526     2    6    8   11    0
    11. 

  11.   C   10    3.65251    -2.67611      .42757     2   11   23   92    0
    12. 

  12.   C   11    2.66051    -3.31427     1.18378     2    9   10   12    0
    13. 

  13.   C   12    2.42051    -2.80198     2.48784     2   11   57   90    0
    14. 

  14.   C   13   -2.10592    -3.76061    -1.35608     2    5   14   16    0
    15. 

  15.   C   14   -3.06703    -3.09214     -.57728     2    3   13   15    0
    16. 

  16.   C   15   -3.77045    -1.94928    -1.16200     2   14   18   27    0
    17. 

  17.   C   16   -1.66875    -3.22591    -2.61188     2   13   17   19    0
    18. 

  18.   C   17   -2.30383    -2.12743    -3.14523     2   16   18   20    0
    19. 

  19.   C   18   -3.42431    -1.55042    -2.46491     2   15   17   29    0
    20. 

  20.   C   19    -.23602    -3.33206    -2.69459     2    7   16   22    0
    21. 

  21.   C   20   -1.51690    -1.07448    -3.74147     2   17   21   35    0
    22. 

  22.   C   21    -.12638    -1.11380    -3.74495     2   20   22   37    0
    23. 

  23.   C   22     .54221    -2.30949    -3.22887     2   19   21   25    0
    24. 

  24.   C   23    3.56939    -2.60571    -1.02897     2   10   24   87    0
    25. 

  25.   C   24    2.40428    -3.02276    -1.69387     2    8   23   25    0
    26. 

  26.   C   25    1.94070    -2.24273    -2.82095     2   22   24   26    0
    27. 

  27.   C   26    2.66709    -1.10417    -3.19978     2   25   36   88    0
    28. 

  28.   C   27   -4.38756     -.93857     -.28689     2   15   28   31    0
    29. 

  29.   C   28   -4.26379    -1.08084     1.09713     2    1   27   44    0
    30. 

  30.   C   29   -3.47701     -.15691    -2.88033     2   18   30   35    0
    31. 

  31.   C   30   -4.07951      .77431    -2.09236     2   29   31   33    0
    32. 

  32.   C   31   -4.57954      .39428     -.78443     2   27   30   42    0
    33. 

  33.   C   32   -1.54590     3.47462    -2.13271     2   34   41   47    0
    34. 

  34.   C   33   -3.52420     2.10854    -2.00820     2   30   34   46    0
    35. 

  35.   C   34   -2.28167     2.42594    -2.65978     2   32   33   39    0
    36. 

  36.   C   35   -2.23170      .16290    -3.57777     2   20   29   39    0
    37. 

  37.   C   36    1.97342      .11782    -3.60413     2   26   37   81    0
    38. 

  38.   C   37     .57910      .15738    -3.76063     2   21   36   38    0
    39. 

  39.   C   38    -.10864     1.39109    -3.50676     2   37   39   40    0
    40. 

  40.   C   39   -1.57338     1.37411    -3.40169     2   34   35   38    0
    41. 

  41.   C   40     .63088     2.49516    -2.95216     2   38   41   82    0
    42. 

  42.   C   41    -.10523     3.54039    -2.28859     2   32   40   77    0
    43. 

  43.   C   42   -4.45000     1.52094      .04437     2   31   43   46    0
    44. 

  44.   C   43   -4.14963     1.36749     1.42976     2   42   44   45    0
    45. 

  45.   C   44   -4.09920      .06056     1.94803     2   28   43   52    0
    46. 

  46.   C   45   -3.32834     2.35058     2.05570     2   43   49   50    0
    47. 

  47.   C   46   -3.81702     2.60223     -.73199     2   33   42   48    0
    48. 

  48.   C   47   -1.89077     4.08216     -.87750     2   32   48   67    0
    49. 

  49.   C   48   -2.96115     3.56435     -.10436     2   46   47   49    0
    50. 

  50.   C   49   -2.78624     3.48592     1.30308     2   45   48   69    0
    51. 

  51.   C   50   -2.38193     1.97549     3.02153     2   45   51   61    0
    52. 

  52.   C   51   -2.18803      .62046     3.40639     2   50   52   58    0
    53. 

  53.   C   52   -3.15705     -.28938     2.97364     2   44   51   53    0
    54. 

  54.   C   53   -2.84752    -1.69191     2.82515     2    1   52   54    0
    55. 

  55.   C   54   -1.60307    -2.20728     3.23098     2   53   55   59    0
    56. 

  56.   C   55   -1.20351    -3.41838     2.62493     2    2   54   56    0
    57. 

  57.   C   56     .19583    -3.78433     2.53942     2    6   55   57    0
    58. 

  58.   C   57    1.13558    -2.98247     3.12372     2   12   56   60    0
    59. 

  59.   C   58    -.82847      .14999     3.71398     2   51   59   64    0
    60. 

  60.   C   59    -.58573    -1.27413     3.72395     2   54   58   60    0
    61. 

  61.   C   60     .74309    -1.72038     3.72601     2   57   59   66    0
    62. 

  62.   C   61   -1.26841     2.88325     2.93696     2   50   63   69    0
    63. 

  63.   C   62    1.08414     3.21907     2.61800     2   63   70   72    0
    64. 

  64.   C   63     .02349     2.45850     3.20843     2   61   62   64    0
    65. 

  65.   C   64     .27743     1.06294     3.59428     2   58   63   65    0
    66. 

  66.   C   65    1.62409      .55180     3.44580     2   64   66   73    0
    67. 

  67.   C   66    1.82280     -.82223     3.56315     2   60   65   90    0
    68. 

  68.   C   67    -.68110     4.51959     -.27439     2   47   68   77    0
    69. 

  69.   C   68    -.48851     4.37651     1.11455     2   67   69   70    0
    70. 

  70.   C   69   -1.55049     3.84014     1.88884     2   49   61   68    0
    71. 

  71.   C   70     .84321     4.12567     1.57824     2   62   68   79    0
    72. 

  72.   C   71    2.98032     3.28131     1.27870     2   72   74   79    0
    73. 

  73.   C   72    2.40146     2.64835     2.43072     2   62   71   73    0
    74. 

  74.   C   73    2.67995     1.32930     2.76168     2   65   72   76    0
    75. 

  75.   C   74    3.89960     2.59422      .51079     2   71   75   84    0
    76. 

  76.   C   75    4.36945     1.30899      .95507     2   74   76   89    0
    77. 

  77.   C   76    3.74721      .64285     2.02447     2   73   75   91    0
    78. 

  78.   C   77     .41569     4.21761    -1.19748     2   41   67   78    0
    79. 

  79.   C   78    1.75299     3.95931     -.73017     2   77   79   85    0
    80. 

  80.   C   79    1.97559     4.07113      .65311     2   70   71   78    0
    81. 

  81.   C   80    3.90919      .72703    -2.50016     2   81   83   88    0
    82. 

  82.   C   81    2.69815     1.22505    -3.12266     2   36   80   82    0
    83. 

  83.   C   82    2.02587     2.37852    -2.65972     2   40   81   85    0
    84. 

  84.   C   83    4.40699     1.37127    -1.39183     2   80   84   89    0
    85. 

  85.   C   84    3.76723     2.58286     -.91907     2   74   83   85    0
    86. 

  86.   C   85    2.60732     3.10823    -1.52763     2   78   82   84    0
    87. 

  87.   C   86    4.78078     -.77715     -.26027     2   87   89   92    0
    88. 

  88.   C   87    4.31067    -1.46765    -1.44949     2   23   86   88    0
    89. 

  89.   C   88    3.86678     -.72407    -2.54370     2   26   80   87    0
    90. 

  90.   C   89    4.81997      .59677     -.22780     2   75   83   86    0
    91. 

  91.   C   90    2.88843    -1.51457     2.84105     2   12   66   91    0
    92. 

  92.   C   91    3.79528     -.81486     2.02825     2   76   90   92    0
    93. 

  93.   C   92    4.30351    -1.50239      .89640     2   10   86   91    0
    94.