PageRenderTime 7ms CodeModel.GetById 0ms RepoModel.GetById 0ms app.codeStats 0ms

/data/dan002.sdf

http://github.com/rajarshi/cdkr
Unknown | 112 lines | 111 code | 1 blank | 0 comment | 0 complexity | eb76971baccb827e39b9574a1f017eb4 MD5 | raw file
  1. dan002.sdf
  2. -ISIS- 3D
  3. 52 54 0 0 0 0 0 0 0 0 1 V2000
  4. -7.1324 -2.3766 -0.3942 N 0 0 0 0 0
  5. -5.9402 -1.7500 -0.4685 C 0 0 0 0 0
  6. -5.8935 -0.5070 -0.2551 N 0 0 0 0 0
  7. -4.8164 0.1515 -0.3084 C 0 0 0 0 0
  8. -3.6168 -0.5115 -0.6158 C 0 0 0 0 0
  9. -3.7752 -1.8898 -0.8297 C 0 0 0 0 0
  10. -4.9139 -2.4288 -0.7471 N 0 0 0 0 0
  11. -4.9094 1.4694 -0.0465 N 0 0 0 0 0
  12. -2.3228 0.0319 -0.7270 C 0 0 0 0 0
  13. -1.2872 -0.8719 -1.0262 C 0 0 0 0 0
  14. -1.6437 -2.2132 -1.2006 C 0 0 0 0 0
  15. -2.8173 -2.6623 -1.1073 N 0 0 0 0 0
  16. -2.0390 1.5043 -0.5440 C 0 0 0 0 0
  17. 0.1675 -0.4722 -1.1489 C 0 0 0 0 0
  18. 0.7367 -0.1188 0.1490 N 0 0 0 0 0
  19. 1.6904 0.8393 0.1964 C 0 0 0 0 0
  20. 1.4217 2.0613 0.8039 C 0 0 0 0 0
  21. 2.4110 3.0423 0.8840 C 0 0 0 0 0
  22. 3.6394 2.8561 0.2277 C 0 0 0 0 0
  23. 3.9469 1.6074 -0.3537 C 0 0 0 0 0
  24. 2.9462 0.6239 -0.3675 C 0 0 0 0 0
  25. 2.1156 4.2532 1.4415 O 0 0 0 0 0
  26. 4.5051 3.9160 0.3174 O 0 0 0 0 0
  27. 5.1715 1.4265 -0.9397 O 0 0 0 0 0
  28. 5.4287 0.2664 -1.6907 C 0 0 0 0 0
  29. 5.8937 3.7022 0.3083 C 0 0 0 0 0
  30. 2.3017 4.3068 2.8356 C 0 0 0 0 0
  31. 0.4744 -0.8546 1.3774 C 0 0 0 0 0
  32. -7.9176 -1.7735 -0.1564 H 0 0 0 0 0
  33. -7.1059 -3.3759 -0.5881 H 0 0 0 0 0
  34. -5.8530 1.7966 0.1535 H 0 0 0 0 0
  35. -4.0374 1.9857 -0.0537 H 0 0 0 0 0
  36. -0.8824 -2.9754 -1.4324 H 0 0 0 0 0
  37. -2.2337 1.8097 0.5091 H 0 0 0 0 0
  38. -0.9905 1.7932 -0.7634 H 0 0 0 0 0
  39. -2.6515 2.1114 -1.2482 H 0 0 0 0 0
  40. 0.7753 -1.3094 -1.5625 H 0 0 0 0 0
  41. 0.2650 0.3614 -1.8818 H 0 0 0 0 0
  42. 0.4269 2.2612 1.2348 H 0 0 0 0 0
  43. 3.1190 -0.3538 -0.8421 H 0 0 0 0 0
  44. 6.4543 0.3810 -2.1074 H 0 0 0 0 0
  45. 5.4134 -0.6243 -1.0215 H 0 0 0 0 0
  46. 4.7055 0.1926 -2.5352 H 0 0 0 0 0
  47. 6.3574 4.6481 0.6671 H 0 0 0 0 0
  48. 6.1606 2.8813 1.0135 H 0 0 0 0 0
  49. 6.2404 3.5213 -0.7339 H 0 0 0 0 0
  50. 2.0588 5.3444 3.1572 H 0 0 0 0 0
  51. 1.6076 3.5892 3.3309 H 0 0 0 0 0
  52. 3.3651 4.0775 3.0777 H 0 0 0 0 0
  53. 1.4241 -1.0806 1.9144 H 0 0 0 0 0
  54. -0.1891 -0.2534 2.0396 H 0 0 0 0 0
  55. -0.0260 -1.8245 1.1600 H 0 0 0 0 0
  56. 1 2 1 0 0 0
  57. 1 29 1 0 0 0
  58. 1 30 1 0 0 0
  59. 2 3 4 0 0 0
  60. 2 7 4 0 0 0
  61. 3 4 4 0 0 0
  62. 4 5 4 0 0 0
  63. 4 8 1 0 0 0
  64. 5 6 4 0 0 0
  65. 5 9 4 0 0 0
  66. 6 7 4 0 0 0
  67. 6 12 4 0 0 0
  68. 8 31 1 0 0 0
  69. 8 32 1 0 0 0
  70. 9 10 4 0 0 0
  71. 9 13 1 0 0 0
  72. 10 11 4 0 0 0
  73. 10 14 1 0 0 0
  74. 11 12 4 0 0 0
  75. 11 33 1 0 0 0
  76. 13 34 1 0 0 0
  77. 13 35 1 0 0 0
  78. 13 36 1 0 0 0
  79. 14 15 1 0 0 0
  80. 14 37 1 0 0 0
  81. 14 38 1 0 0 0
  82. 15 16 1 0 0 0
  83. 15 28 1 0 0 0
  84. 16 17 4 0 0 0
  85. 16 21 4 0 0 0
  86. 17 18 4 0 0 0
  87. 17 39 1 0 0 0
  88. 18 19 4 0 0 0
  89. 18 22 1 0 0 0
  90. 19 20 4 0 0 0
  91. 19 23 1 0 0 0
  92. 20 21 4 0 0 0
  93. 20 24 1 0 0 0
  94. 21 40 1 0 0 0
  95. 22 27 1 0 0 0
  96. 23 26 1 0 0 0
  97. 24 25 1 0 0 0
  98. 25 41 1 0 0 0
  99. 25 42 1 0 0 0
  100. 25 43 1 0 0 0
  101. 26 44 1 0 0 0
  102. 26 45 1 0 0 0
  103. 26 46 1 0 0 0
  104. 27 47 1 0 0 0
  105. 27 48 1 0 0 0
  106. 27 49 1 0 0 0
  107. 28 50 1 0 0 0
  108. 28 51 1 0 0 0
  109. 28 52 1 0 0 0
  110. M END
  111. $$$$