/data/dan004.sdf

http://github.com/rajarshi/cdkr · Unknown · 88 lines · 87 code · 1 blank · 0 comment · 0 complexity · c56d55da853a2422262886633c2d0753 MD5 · raw file

  1. dan004.sdf
  2. -ISIS- 3D
  3. 40 42 0 0 0 0 0 0 0 0 1 V2000
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  7. -4.9429 -0.1900 -0.8972 C 0 0 0 0 0
  8. -3.6810 -0.8024 -0.9704 C 0 0 0 0 0
  9. -3.7417 -2.1992 -1.0936 C 0 0 0 0 0
  10. -4.8534 -2.7958 -1.1382 N 0 0 0 0 0
  11. -5.1339 1.1354 -0.7531 N 0 0 0 0 0
  12. -2.4107 -0.1960 -0.9322 C 0 0 0 0 0
  13. -1.3019 -1.0595 -0.9956 C 0 0 0 0 0
  14. -1.5666 -2.4280 -1.1108 C 0 0 0 0 0
  15. -2.7190 -2.9344 -1.1606 N 0 0 0 0 0
  16. -2.2232 1.2997 -0.8358 C 0 0 0 0 0
  17. 0.1349 -0.5885 -0.9315 C 0 0 0 0 0
  18. 0.4716 -0.0638 0.3888 N 0 0 0 0 0
  19. 1.4217 0.8968 0.4707 C 0 0 0 0 0
  20. 1.0744 2.1935 0.8540 C 0 0 0 0 0
  21. 2.0511 3.1905 0.9430 C 0 0 0 0 0
  22. 3.3937 2.8912 0.6572 C 0 0 0 0 0
  23. 3.7400 1.5824 0.2815 C 0 0 0 0 0
  24. 2.7556 0.5929 0.1924 C 0 0 0 0 0
  25. 1.5319 4.7732 1.4186 Cl 0 0 0 0 0
  26. 4.6109 4.1228 0.7705 Cl 0 0 0 0 0
  27. 5.3697 1.1207 -0.0820 Cl 0 0 0 0 0
  28. -0.0025 -0.6383 1.6391 C 0 0 0 0 0
  29. -7.9388 -2.2791 -1.0498 H 0 0 0 0 0
  30. -6.9927 -3.8573 -1.2201 H 0 0 0 0 0
  31. -6.1108 1.4213 -0.7168 H 0 0 0 0 0
  32. -4.2941 1.6959 -0.6623 H 0 0 0 0 0
  33. -0.7456 -3.1614 -1.1621 H 0 0 0 0 0
  34. -2.5685 1.6721 0.1552 H 0 0 0 0 0
  35. -1.1697 1.6293 -0.9476 H 0 0 0 0 0
  36. -2.7655 1.8168 -1.6587 H 0 0 0 0 0
  37. 0.8366 -1.4267 -1.1484 H 0 0 0 0 0
  38. 0.3120 0.1684 -1.7301 H 0 0 0 0 0
  39. 0.0209 2.4237 1.0866 H 0 0 0 0 0
  40. 3.0247 -0.4375 -0.0954 H 0 0 0 0 0
  41. 0.8150 -0.6852 2.3949 H 0 0 0 0 0
  42. -0.8366 -0.0187 2.0400 H 0 0 0 0 0
  43. -0.3726 -1.6762 1.4818 H 0 0 0 0 0
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  86. M END
  87. $$$$