You can not select more than 25 topics Topics must start with a chinese character,a letter or number, can include dashes ('-') and can be up to 35 characters long.

molecule47.ct 889 B

123456789101112131415161718192021222324252627282930313233343536373839404142434445464748
  1. Untitled Document-1
  2. 22 24
  3. -0.4465 -1.2135 0.0000 N
  4. -1.3282 -0.0000 0.0000 C
  5. -0.4465 1.2135 0.0000 C
  6. 0.9801 0.7500 0.0000 C
  7. 2.2791 1.5000 0.0000 C
  8. 3.5782 0.7500 0.0000 C
  9. 3.5782 -0.7500 0.0000 C
  10. 2.2791 -1.5000 0.0000 C
  11. 0.9801 -0.7500 0.0000 C
  12. -2.8282 -0.0000 0.0000 C
  13. 0.0000 0.0000 0.0000 N
  14. 0.0000 0.0000 0.0000 C
  15. 0.0000 0.0000 0.0000 C
  16. 0.0000 0.0000 0.0000 C
  17. 0.0000 0.0000 0.0000 C
  18. 0.0000 0.0000 0.0000 C
  19. 0.0000 0.0000 0.0000 C
  20. 0.0000 0.0000 0.0000 C
  21. 0.0000 0.0000 0.0000 C
  22. 0.0000 0.0000 0.0000 C
  23. 0.0000 0.0000 0.0000 C
  24. 0.0000 0.0000 0.0000 O
  25. 1 2 1 1
  26. 2 3 2 1
  27. 3 4 1 1
  28. 4 5 1 1
  29. 5 6 2 1
  30. 6 7 1 1
  31. 7 8 2 1
  32. 8 9 1 1
  33. 1 9 1 1
  34. 4 9 2 0
  35. 2 10 1 1
  36. 10 11 1 1
  37. 12 13 1 1
  38. 13 14 3 3
  39. 11 12 1 1
  40. 15 16 2 0
  41. 16 17 1 1
  42. 17 18 2 0
  43. 18 19 1 1
  44. 19 20 2 0
  45. 15 20 1 1
  46. 15 21 1 1
  47. 21 22 1 1
  48. 6 22 1 1

A Python package for graph kernels, graph edit distances and graph pre-image problem.