/test.data/smiles/fullerenes-ccd1/c98cc1/No.249-C1.test

http://github.com/kappamodeler/jkappa · Unknown · 99 lines · 99 code · 0 blank · 0 comment · 0 complexity · 868b07822cca7a7ccc9cf9dd17924dbd MD5 · raw file 

    

  1. 98
    2. 

  2.   C    1   -1.70471     -.14811    -4.08136     2    2    7   60    0
    3. 

  3.   C    2   -2.16474    -1.32463    -3.48006     2    1    3    4    0
    4. 

  4.   C    3   -3.41049    -1.23546    -2.81602     2    2   18   59    0
    5. 

  5.   C    4   -1.19958    -2.35801    -3.10801     2    2    5   10    0
    6. 

  6.   C    5   -1.62641    -3.36332    -2.14668     2    4    6   17    0
    7. 

  7.   C    6    -.65570    -4.18337    -1.57563     2    5   15   19    0
    8. 

  8.   C    7    -.31184      .03475    -4.37844     2    1    9   66    0
    9. 

  9.   C    8    2.01624     -.40763    -3.78055     2    9   12   16    0
    10. 

  10.   C    9     .65209     -.89189    -3.97903     2    7    8   10    0
    11. 

  11.   C   10     .20073    -2.14216    -3.35525     2    4    9   14    0
    12. 

  12.   C   11    4.06179     -.53830    -2.42060     2   12   90   98    0
    13. 

  13.   C   12    2.96124    -1.19678    -3.01168     2    8   11   13    0
    14. 

  14.   C   13    2.55469    -2.47943    -2.47326     2   12   14   31    0
    15. 

  15.   C   14    1.18442    -2.96008    -2.67740     2   10   13   15    0
    16. 

  16.   C   15     .72745    -3.99845    -1.85412     2    6   14   26    0
    17. 

  17.   C   16    2.26312      .97642    -3.90900     2    8   65   94    0
    18. 

  18.   C   17   -2.88814    -3.20774    -1.41155     2    5   18   21    0
    19. 

  19.   C   18   -3.74773    -2.15503    -1.74784     2    3   17   34    0
    20. 

  20.   C   19    -.77407    -4.68646     -.20964     2    6   20   27    0
    21. 

  21.   C   20   -1.88639    -4.39615      .53020     2   19   21   23    0
    22. 

  22.   C   21   -2.98199    -3.68450     -.08043     2   17   20   32    0
    23. 

  23.   C   22    -.34255    -2.78201     3.46208     2   24   38   86    0
    24. 

  24.   C   23   -1.73690    -3.92686     1.88885     2   20   24   37    0
    25. 

  25.   C   24    -.44741    -3.74236     2.45099     2   22   23   30    0
    26. 

  26.   C   25    2.68377    -3.87058     -.41891     2   26   28   31    0
    27. 

  27.   C   26    1.46314    -4.41782     -.67661     2   15   25   27    0
    28. 

  28.   C   27     .53731    -4.64018      .40131     2   19   26   30    0
    29. 

  29.   C   28    2.97568    -3.36769      .90809     2   25   29   82    0
    30. 

  30.   C   29    2.00022    -3.34446     1.91171     2   28   30   85    0
    31. 

  31.   C   30     .74145    -4.07010     1.66607     2   24   27   29    0
    32. 

  32.   C   31    3.29279    -3.00426    -1.39276     2   13   25   91    0
    33. 

  33.   C   32   -3.57262    -2.87764      .92511     2   21   33   37    0
    34. 

  34.   C   33   -4.23817    -1.68484      .61298     2   32   34   41    0
    35. 

  35.   C   34   -4.48763    -1.45353     -.76268     2   18   33   35    0
    36. 

  36.   C   35   -4.70641     -.11937    -1.26524     2   34   36   59    0
    37. 

  37.   C   36   -4.74138      .93166     -.39433     2   35   42   44    0
    38. 

  38.   C   37   -2.78027    -2.99573     2.13369     2   23   32   39    0
    39. 

  39.   C   38   -1.41750    -1.90298     3.75920     2   22   39   49    0
    40. 

  40.   C   39   -2.59223    -1.88466     2.98383     2   37   38   40    0
    41. 

  41.   C   40   -3.22203     -.60277     2.67090     2   39   41   51    0
    42. 

  42.   C   41   -4.12324     -.54186     1.52498     2   33   40   42    0
    43. 

  43.   C   42   -4.47752      .70960     1.02274     2   36   41   53    0
    44. 

  44.   C   43   -2.79280     3.79016      .45345     2   45   46   55    0
    45. 

  45.   C   44   -4.16163     2.20940     -.76937     2   36   45   57    0
    46. 

  46.   C   45   -3.81482     2.86361      .45112     2   43   44   53    0
    47. 

  47.   C   46   -1.93432     3.89655     1.59355     2   43   48   69    0
    48. 

  48.   C   47    -.84603     2.85298     3.46974     2   48   54   67    0
    49. 

  49.   C   48   -2.02585     2.99491     2.65350     2   46   47   52    0
    50. 

  50.   C   49    -.86024     -.69794     4.27267     2   38   50   79    0
    51. 

  51.   C   50   -1.45386      .52867     4.02929     2   49   51   54    0
    52. 

  52.   C   51   -2.65150      .60375     3.19371     2   40   50   52    0
    53. 

  53.   C   52   -2.97206     1.88467     2.57837     2   48   51   53    0
    54. 

  54.   C   53   -3.91027     1.91020     1.54190     2   42   45   52    0
    55. 

  55.   C   54    -.58366     1.68140     4.14977     2   47   50   81    0
    56. 

  56.   C   55   -2.00499     3.98628     -.72098     2   43   56   70    0
    57. 

  57.   C   56   -2.23266     3.26056    -1.88937     2   55   57   62    0
    58. 

  58.   C   57   -3.36868     2.34778    -1.92769     2   44   56   58    0
    59. 

  59.   C   58   -3.34439     1.22622    -2.86262     2   57   59   60    0
    60. 

  60.   C   59   -4.00346      .01602    -2.52411     2    3   35   58    0
    61. 

  61.   C   60   -2.27377     1.12061    -3.75550     2    1   58   63    0
    62. 

  62.   C   61     .25363     3.50472    -2.40452     2   62   64   72    0
    63. 

  63.   C   62   -1.09868     3.08223    -2.80527     2   56   61   63    0
    64. 

  64.   C   63   -1.21638     2.10937    -3.79431     2   60   62   66    0
    65. 

  65.   C   64    1.34678     2.98283    -3.10564     2   61   65   78    0
    66. 

  66.   C   65    1.18858     1.91368    -4.06706     2   16   64   66    0
    67. 

  67.   C   66    -.06511     1.45274    -4.35191     2    7   63   65    0
    68. 

  68.   C   67     .42854     3.46475     3.08127     2   47   68   73    0
    69. 

  69.   C   68     .57968     4.04421     1.81103     2   67   69   76    0
    70. 

  70.   C   69    -.62758     4.33408     1.09837     2   46   68   70    0
    71. 

  71.   C   70    -.65822     4.33987     -.28693     2   55   69   72    0
    72. 

  72.   C   71    1.74694     3.80095     -.41682     2   72   76   77    0
    73. 

  73.   C   72     .49868     4.01333    -1.07480     2   61   70   71    0
    74. 

  74.   C   73    1.46200     2.67020     3.64457     2   67   74   81    0
    75. 

  75.   C   74    2.67227     2.53831     2.97263     2   73   75   87    0
    76. 

  76.   C   75    2.85598     3.19135     1.71135     2   74   76   95    0
    77. 

  77.   C   76    1.79533     3.83469     1.05639     2   68   71   75    0
    78. 

  78.   C   77    2.82720     3.15538    -1.14399     2   71   78   96    0
    79. 

  79.   C   78    2.61768     2.81756    -2.48534     2   64   77   94    0
    80. 

  80.   C   79     .59542     -.86046     4.28997     2   49   80   86    0
    81. 

  81.   C   80    1.46883      .26512     4.14517     2   79   81   88    0
    82. 

  82.   C   81     .87146     1.52754     4.25118     2   54   73   80    0
    83. 

  83.   C   82    3.92372    -2.31662      .76641     2   28   83   91    0
    84. 

  84.   C   83    3.91842    -1.20456     1.61499     2   82   84   93    0
    85. 

  85.   C   84    2.97755    -1.18405     2.72351     2   83   85   88    0
    86. 

  86.   C   85    2.06127    -2.26837     2.87954     2   29   84   86    0
    87. 

  87.   C   86     .90521    -2.08328     3.72545     2   22   79   85    0
    88. 

  88.   C   87    3.32063     1.26183     2.92293     2   74   88   92    0
    89. 

  89.   C   88    2.69619      .09888     3.39657     2   80   84   87    0
    90. 

  90.   C   89    4.79774      .14202     -.29319     2   90   93   97    0
    91. 

  91.   C   90    4.61941     -.99427    -1.17946     2   11   89   91    0
    92. 

  92.   C   91    4.22049    -2.19231     -.65997     2   31   82   90    0
    93. 

  93.   C   92    4.12540     1.24695     1.71828     2   87   93   95    0
    94. 

  94.   C   93    4.45994      .04829     1.07964     2   83   89   92    0
    95. 

  95.   C   94    3.23912     1.64027    -3.08771     2   16   78   98    0
    96. 

  96.   C   95    3.83834     2.42043      .97729     2   75   92   96    0
    97. 

  97.   C   96    3.86962     2.42079     -.42187     2   77   95   97    0
    98. 

  98.   C   97    4.50276     1.31208    -1.03558     2   89   96   98    0
    99. 

  99.   C   98    4.13645      .89703    -2.37829     2   11   94   97    0
    100.