/test.data/smiles/fullerenes-ccd1/c86cc1/No.16-Cs.test

http://github.com/kappamodeler/jkappa · Unknown · 87 lines · 87 code · 0 blank · 0 comment · 0 complexity · 0609ff2b157671f02ebd7628da7ea79d MD5 · raw file

  1. 86
  2. C 1 -0.692350 -4.124340 -1.553410 2 2 3 15
  3. C 2 -1.419290 -4.277000 -0.305180 2 1 4 6
  4. C 3 0.698460 -4.125320 -1.549240 2 14 1 47
  5. C 4 -0.732860 -4.367610 0.885820 2 2 10 48
  6. C 5 -3.900760 -1.626630 0.486290 2 7 23 85
  7. C 6 -2.603100 -3.450990 -0.378680 2 2 7 22
  8. C 7 -3.064340 -2.721730 0.747350 2 8 5 6
  9. C 8 -2.277120 -2.724940 1.977280 2 10 7 9
  10. C 9 -2.275060 -1.530560 2.826860 2 84 8 11
  11. C 10 -1.182090 -3.604680 2.039460 2 4 8 54
  12. C 11 -1.175150 -1.317610 3.658290 2 9 53 65
  13. C 12 0.735180 -2.215680 -3.119200 2 13 14 26
  14. C 13 -0.717900 -2.214690 -3.123700 2 17 12 15
  15. C 14 1.401930 -3.183600 -2.349130 2 12 3 33
  16. C 15 -1.390130 -3.181880 -2.357690 2 1 13 22
  17. C 16 -2.759870 -0.715050 -2.876400 2 24 17 19
  18. C 17 -1.451900 -0.994040 -3.470730 2 16 13 18
  19. C 18 -0.712900 0.073870 -3.975160 2 21 17 25
  20. C 19 -3.203730 0.617790 -2.816440 2 16 20 81
  21. C 20 -2.339950 1.700690 -3.190550 2 19 21 71
  22. C 21 -1.136190 1.433800 -3.786970 2 20 18 31
  23. C 22 -2.634290 -2.855910 -1.668460 2 6 15 24
  24. C 23 -4.112330 -1.156850 -0.837630 2 5 24 80
  25. C 24 -3.309630 -1.649550 -1.898990 2 23 16 22
  26. C 25 0.737790 0.072890 -3.970670 2 26 28 18
  27. C 26 1.472540 -0.995960 -3.461670 2 12 25 27
  28. C 27 2.777260 -0.718660 -2.859300 2 30 26 32
  29. C 28 1.161600 1.432340 -3.780070 2 25 29 31
  30. C 29 2.362100 1.697650 -3.176300 2 28 30 41
  31. C 30 3.222340 0.613590 -2.796850 2 29 27 34
  32. C 31 0.012300 2.243610 -3.472890 2 43 21 28
  33. C 32 3.320220 -1.653680 -1.878620 2 33 36 27
  34. C 33 2.642350 -2.859260 -1.652260 2 14 32 46
  35. C 34 4.051410 1.102930 -1.709410 2 35 37 30
  36. C 35 4.481910 0.233910 -0.730680 2 38 34 36
  37. C 36 4.117470 -1.162100 -0.812430 2 32 35 44
  38. C 37 3.564410 2.427510 -1.342710 2 34 40 41
  39. C 38 4.430660 0.626370 0.666610 2 55 35 39
  40. C 39 4.009820 1.901060 1.015040 2 40 38 61
  41. C 40 3.555340 2.821920 -0.022800 2 37 39 78
  42. C 41 2.441650 2.747710 -2.184040 2 29 37 42
  43. C 42 1.276560 3.361950 -1.681530 2 77 41 43
  44. C 43 0.009590 3.118760 -2.372370 2 72 31 42
  45. C 44 3.897710 -1.631590 0.510280 2 45 55 36
  46. C 45 3.058510 -2.725710 0.766140 2 46 44 50
  47. C 46 2.603100 -3.454420 -0.362790 2 47 45 33
  48. C 47 1.417950 -4.279010 -0.296690 2 3 46 48
  49. C 48 0.724270 -4.368550 0.890180 2 4 47 51
  50. C 49 2.258220 -1.533420 2.840990 2 52 50 57
  51. C 50 2.263980 -2.727870 1.991220 2 49 45 51
  52. C 51 1.167500 -3.606230 2.046610 2 54 48 50
  53. C 52 1.153550 -1.319060 3.665660 2 53 49 60
  54. C 53 -0.011120 -2.151200 3.596370 2 11 52 54
  55. C 54 -0.009400 -3.275720 2.802550 2 10 51 53
  56. C 55 3.983580 -0.498750 1.424380 2 44 38 57
  57. C 56 2.687900 0.973260 2.895490 2 61 57 59
  58. C 57 3.094230 -0.368230 2.498850 2 56 49 55
  59. C 58 0.702620 2.360070 3.474390 2 59 63 69
  60. C 59 1.432410 1.158650 3.624750 2 56 58 60
  61. C 60 0.697410 0.018390 3.998380 2 65 52 59
  62. C 61 3.179190 2.073250 2.160160 2 39 56 67
  63. C 62 -1.150140 3.374130 2.522250 2 63 66 68
  64. C 63 -0.719580 2.361010 3.470100 2 58 62 64
  65. C 64 -1.451290 1.160300 3.615870 2 63 65 83
  66. C 65 -0.719650 0.019260 3.993860 2 11 60 64
  67. C 66 -2.338530 3.229450 1.870970 2 62 86 74
  68. C 67 2.332150 3.226410 1.885160 2 69 61 78
  69. C 68 -0.002630 3.870430 1.813590 2 62 69 76
  70. C 69 1.139960 3.372820 2.529160 2 58 67 68
  71. C 70 -3.552340 2.432240 -1.364300 2 71 73 81
  72. C 71 -2.424130 2.750940 -2.198820 2 20 70 72
  73. C 72 -1.261260 3.363630 -1.689240 2 75 43 71
  74. C 73 -3.550630 2.826630 -0.044340 2 70 74 82
  75. C 74 -2.425610 3.560050 0.469690 2 73 75 66
  76. C 75 -1.263060 3.790350 -0.296590 2 74 72 76
  77. C 76 0.001710 3.974020 0.408510 2 68 75 77
  78. C 77 1.270490 3.788620 -0.288860 2 78 42 76
  79. C 78 2.428100 3.556730 0.484440 2 40 77 67
  80. C 79 -4.432260 0.631890 0.639580 2 82 80 85
  81. C 80 -4.475830 0.239590 -0.757920 2 81 23 79
  82. C 81 -4.038670 1.108130 -1.733880 2 19 80 70
  83. C 82 -4.012210 1.906090 0.990710 2 73 79 86
  84. C 83 -2.702490 0.976520 2.878890 2 86 84 64
  85. C 84 -3.107750 -0.364420 2.479650 2 85 9 83
  86. C 85 -3.990880 -0.493780 1.399870 2 5 84 79
  87. C 86 -3.188270 2.077190 2.140760 2 66 83 82