PageRenderTime 124ms CodeModel.GetById 18ms RepoModel.GetById 0ms app.codeStats 0ms

/data/dan007.sdf

http://github.com/rajarshi/cdkr
Unknown | 104 lines | 103 code | 1 blank | 0 comment | 0 complexity | 5ddd0bf16c571662673e53e01149ef64 MD5 | raw file
  1. dan007.sdf
  2. -ISIS- 3D
  3. 48 50 0 0 0 0 0 0 0 0 1 V2000
  4. 0.5928 -1.6725 4.8739 N 0 0 0 0 0
  5. 0.1538 -1.4813 3.6128 C 0 0 0 0 0
  6. 0.6933 -2.1321 2.6759 N 0 0 0 0 0
  7. 0.3391 -2.0081 1.4694 C 0 0 0 0 0
  8. -0.6936 -1.1139 1.1402 C 0 0 0 0 0
  9. -1.2262 -0.4422 2.2517 C 0 0 0 0 0
  10. -0.7805 -0.6575 3.4131 N 0 0 0 0 0
  11. 1.0048 -2.7646 0.5758 N 0 0 0 0 0
  12. -1.2326 -0.8271 -0.1293 C 0 0 0 0 0
  13. -2.2645 0.1297 -0.1715 C 0 0 0 0 0
  14. -2.6631 0.6838 1.0495 C 0 0 0 0 0
  15. -2.1610 0.4001 2.1695 N 0 0 0 0 0
  16. -0.7305 -1.5000 -1.3853 C 0 0 0 0 0
  17. -2.9593 0.5973 -1.4340 C 0 0 0 0 0
  18. -2.3030 1.7121 -2.1158 N 0 0 0 0 0
  19. -1.0066 1.9861 -1.8417 C 0 0 0 0 0
  20. -0.0132 1.4297 -2.6490 C 0 0 0 0 0
  21. 1.3472 1.6604 -2.4242 C 0 0 0 0 0
  22. 1.6530 2.4332 -1.2971 C 0 0 0 0 0
  23. 0.6591 3.0142 -0.5067 C 0 0 0 0 0
  24. -0.7046 2.8459 -0.7782 C 0 0 0 0 0
  25. -2.9530 2.5246 -3.1338 C 0 0 0 0 0
  26. -1.7254 3.3667 -0.0301 O 0 0 0 0 0
  27. 2.2610 1.0505 -3.2399 O 0 0 0 0 0
  28. -1.4316 3.9125 1.2323 C 0 0 0 0 0
  29. 3.6014 0.9827 -2.8200 C 0 0 0 0 0
  30. 1.3440 -2.3534 4.9652 H 0 0 0 0 0
  31. 0.1206 -1.1136 5.5820 H 0 0 0 0 0
  32. 1.7270 -3.3590 0.9792 H 0 0 0 0 0
  33. 0.7246 -2.6571 -0.3920 H 0 0 0 0 0
  34. -3.4665 1.4364 1.0915 H 0 0 0 0 0
  35. -0.8913 -2.5999 -1.3247 H 0 0 0 0 0
  36. -1.2421 -1.1791 -2.3158 H 0 0 0 0 0
  37. 0.3475 -1.2722 -1.5446 H 0 0 0 0 0
  38. -3.9914 0.9268 -1.1727 H 0 0 0 0 0
  39. -3.1128 -0.2350 -2.1557 H 0 0 0 0 0
  40. -0.3027 0.7800 -3.4922 H 0 0 0 0 0
  41. 2.6994 2.6125 -1.0037 H 0 0 0 0 0
  42. 0.9901 3.6143 0.3555 H 0 0 0 0 0
  43. -2.4038 2.4495 -4.1001 H 0 0 0 0 0
  44. -3.9968 2.1770 -3.3046 H 0 0 0 0 0
  45. -2.9882 3.5897 -2.8102 H 0 0 0 0 0
  46. -2.4078 4.1692 1.7009 H 0 0 0 0 0
  47. -0.9163 3.1514 1.8630 H 0 0 0 0 0
  48. -0.8356 4.8454 1.1084 H 0 0 0 0 0
  49. 4.1472 0.3918 -3.5892 H 0 0 0 0 0
  50. 4.0376 2.0070 -2.7822 H 0 0 0 0 0
  51. 3.6614 0.4515 -1.8419 H 0 0 0 0 0
  52. 1 2 1 0 0 0
  53. 1 27 1 0 0 0
  54. 1 28 1 0 0 0
  55. 2 3 4 0 0 0
  56. 2 7 4 0 0 0
  57. 3 4 4 0 0 0
  58. 4 5 4 0 0 0
  59. 4 8 1 0 0 0
  60. 5 6 4 0 0 0
  61. 5 9 4 0 0 0
  62. 6 7 4 0 0 0
  63. 6 12 4 0 0 0
  64. 8 29 1 0 0 0
  65. 8 30 1 0 0 0
  66. 9 10 4 0 0 0
  67. 9 13 1 0 0 0
  68. 10 11 4 0 0 0
  69. 10 14 1 0 0 0
  70. 11 12 4 0 0 0
  71. 11 31 1 0 0 0
  72. 13 32 1 0 0 0
  73. 13 33 1 0 0 0
  74. 13 34 1 0 0 0
  75. 14 15 1 0 0 0
  76. 14 35 1 0 0 0
  77. 14 36 1 0 0 0
  78. 15 16 1 0 0 0
  79. 15 22 1 0 0 0
  80. 16 17 4 0 0 0
  81. 16 21 4 0 0 0
  82. 17 18 4 0 0 0
  83. 17 37 1 0 0 0
  84. 18 19 4 0 0 0
  85. 18 24 1 0 0 0
  86. 19 20 4 0 0 0
  87. 19 38 1 0 0 0
  88. 20 21 4 0 0 0
  89. 20 39 1 0 0 0
  90. 21 23 1 0 0 0
  91. 22 40 1 0 0 0
  92. 22 41 1 0 0 0
  93. 22 42 1 0 0 0
  94. 23 25 1 0 0 0
  95. 24 26 1 0 0 0
  96. 25 43 1 0 0 0
  97. 25 44 1 0 0 0
  98. 25 45 1 0 0 0
  99. 26 46 1 0 0 0
  100. 26 47 1 0 0 0
  101. 26 48 1 0 0 0
  102. M END
  103. $$$$