/data/dan005.sdf

http://github.com/rajarshi/cdkr · Unknown · 98 lines · 97 code · 1 blank · 0 comment · 0 complexity · 7a93b11fa2471b3678db786ec70b782d MD5 · raw file

  1. dan005.sdf
  2. -ISIS- 3D
  3. 45 47 0 0 0 0 0 0 0 0 1 V2000
  4. -6.7749 -2.6304 -0.1868 N 0 0 0 0 0
  5. -5.6253 -1.9303 -0.2754 C 0 0 0 0 0
  6. -5.6852 -0.6734 -0.3719 N 0 0 0 0 0
  7. -4.6539 0.0516 -0.4588 C 0 0 0 0 0
  8. -3.3850 -0.5507 -0.4488 C 0 0 0 0 0
  9. -3.4272 -1.9499 -0.3418 C 0 0 0 0 0
  10. -4.5309 -2.5576 -0.2609 N 0 0 0 0 0
  11. -4.8658 1.3775 -0.5654 N 0 0 0 0 0
  12. -2.1234 0.0681 -0.5323 C 0 0 0 0 0
  13. -1.0054 -0.7858 -0.5190 C 0 0 0 0 0
  14. -1.2510 -2.1578 -0.4061 C 0 0 0 0 0
  15. -2.3963 -2.6766 -0.3218 N 0 0 0 0 0
  16. -1.9542 1.5673 -0.6247 C 0 0 0 0 0
  17. 0.4206 -0.2953 -0.6170 C 0 0 0 0 0
  18. 0.7853 0.3635 0.6161 N 0 0 0 0 0
  19. 1.8670 1.1515 0.7904 C 0 0 0 0 0
  20. 1.8879 1.9938 1.8985 C 0 0 0 0 0
  21. 2.9883 2.8252 2.0903 C 0 0 0 0 0
  22. 4.0810 2.8623 1.2145 C 0 0 0 0 0
  23. 4.0857 1.9792 0.1132 C 0 0 0 0 0
  24. 2.9621 1.1567 -0.0755 C 0 0 0 0 0
  25. 5.1489 1.9875 -0.7501 O 0 0 0 0 0
  26. 5.0781 3.7400 1.5565 O 0 0 0 0 0
  27. 6.3155 3.7280 0.8927 C 0 0 0 0 0
  28. 5.0890 1.2679 -1.9561 C 0 0 0 0 0
  29. -7.6221 -2.0659 -0.2069 H 0 0 0 0 0
  30. -6.6583 -3.6389 -0.1080 H 0 0 0 0 0
  31. -5.8470 1.6510 -0.5579 H 0 0 0 0 0
  32. -4.0373 1.9537 -0.6605 H 0 0 0 0 0
  33. -0.4197 -2.8806 -0.3807 H 0 0 0 0 0
  34. -2.4256 2.0648 0.2528 H 0 0 0 0 0
  35. -0.8972 1.9080 -0.6162 H 0 0 0 0 0
  36. -2.3936 1.9511 -1.5734 H 0 0 0 0 0
  37. 1.1204 -1.1463 -0.7820 H 0 0 0 0 0
  38. 0.5231 0.3893 -1.4902 H 0 0 0 0 0
  39. 0.1245 0.4983 1.3842 H 0 0 0 0 0
  40. 1.0464 2.0135 2.6120 H 0 0 0 0 0
  41. 2.9926 3.4891 2.9711 H 0 0 0 0 0
  42. 2.9297 0.4748 -0.9371 H 0 0 0 0 0
  43. 6.9598 4.4676 1.4182 H 0 0 0 0 0
  44. 6.7855 2.7217 0.9815 H 0 0 0 0 0
  45. 6.1817 4.0698 -0.1588 H 0 0 0 0 0
  46. 6.0329 1.4913 -2.5017 H 0 0 0 0 0
  47. 5.0543 0.1751 -1.7419 H 0 0 0 0 0
  48. 4.2282 1.6235 -2.5683 H 0 0 0 0 0
  49. 1 2 1 0 0 0
  50. 1 26 1 0 0 0
  51. 1 27 1 0 0 0
  52. 2 3 4 0 0 0
  53. 2 7 4 0 0 0
  54. 3 4 4 0 0 0
  55. 4 5 4 0 0 0
  56. 4 8 1 0 0 0
  57. 5 6 4 0 0 0
  58. 5 9 4 0 0 0
  59. 6 7 4 0 0 0
  60. 6 12 4 0 0 0
  61. 8 28 1 0 0 0
  62. 8 29 1 0 0 0
  63. 9 10 4 0 0 0
  64. 9 13 1 0 0 0
  65. 10 11 4 0 0 0
  66. 10 14 1 0 0 0
  67. 11 12 4 0 0 0
  68. 11 30 1 0 0 0
  69. 13 31 1 0 0 0
  70. 13 32 1 0 0 0
  71. 13 33 1 0 0 0
  72. 14 15 1 0 0 0
  73. 14 34 1 0 0 0
  74. 14 35 1 0 0 0
  75. 15 16 1 0 0 0
  76. 15 36 1 0 0 0
  77. 16 17 4 0 0 0
  78. 16 21 4 0 0 0
  79. 17 18 4 0 0 0
  80. 17 37 1 0 0 0
  81. 18 19 4 0 0 0
  82. 18 38 1 0 0 0
  83. 19 20 4 0 0 0
  84. 19 23 1 0 0 0
  85. 20 21 4 0 0 0
  86. 20 22 1 0 0 0
  87. 21 39 1 0 0 0
  88. 22 25 1 0 0 0
  89. 23 24 1 0 0 0
  90. 24 40 1 0 0 0
  91. 24 41 1 0 0 0
  92. 24 42 1 0 0 0
  93. 25 43 1 0 0 0
  94. 25 44 1 0 0 0
  95. 25 45 1 0 0 0
  96. M END
  97. $$$$