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/data/set2/dhfr00001.sdf

http://github.com/rajarshi/cdkr
Unknown | 79 lines | 79 code | 0 blank | 0 comment | 0 complexity | 1b3a6fb930b877ebbe586422b8518f54 MD5 | raw file
  1. 1-pyrimethamine
  2. Cerius2 12180216023D 1 1.00000
  3. Structure written by MMmdl.
  4. 30 31 0 0 0 0 0 0 0 0999 V2000
  5. -2.8357 0.2028 0.4209 N 0 0 0 0 0 0
  6. -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0
  7. -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0
  8. -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0
  9. -0.4439 0.2086 0.1358 C 0 0 0 0 0 0
  10. -1.6550 0.8467 0.4052 C 0 0 0 0 0 0
  11. 0.8362 0.9302 0.0951 C 0 0 0 0 0 0
  12. 1.6327 1.0444 1.2466 C 0 0 0 0 0 0
  13. 2.8536 1.7244 1.2069 C 0 0 0 0 0 0
  14. 3.2885 2.2979 0.0146 C 0 0 0 0 0 0
  15. 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0
  16. 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0
  17. -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0
  18. -1.7348 2.2137 0.6034 N 0 0 0 0 0 0
  19. 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0
  20. 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0
  21. 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0
  22. 1.3065 0.6014 2.1872 H 0 0 0 0 0 0
  23. 3.4548 1.8000 2.1100 H 0 0 0 0 0 0
  24. 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0
  25. 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0
  26. -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0
  27. -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0
  28. -0.9674 2.6820 1.0738 H 0 0 0 0 0 0
  29. -2.6605 2.5780 0.8038 H 0 0 0 0 0 0
  30. 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0
  31. -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0
  32. -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0
  33. 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0
  34. 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0
  35. 1 2 2 0 0 0
  36. 1 6 1 0 0 0
  37. 2 3 1 0 0 0
  38. 2 13 1 0 0 0
  39. 3 4 2 0 0 0
  40. 4 5 1 0 0 0
  41. 4 17 1 0 0 0
  42. 5 6 2 0 0 0
  43. 5 7 1 0 0 0
  44. 6 14 1 0 0 0
  45. 7 8 2 0 0 0
  46. 7 12 1 0 0 0
  47. 8 9 1 0 0 0
  48. 8 18 1 0 0 0
  49. 9 10 2 0 0 0
  50. 9 19 1 0 0 0
  51. 10 11 1 0 0 0
  52. 10 15 1 0 0 0
  53. 11 12 2 0 0 0
  54. 11 20 1 0 0 0
  55. 12 21 1 0 0 0
  56. 13 22 1 0 0 0
  57. 13 23 1 0 0 0
  58. 14 24 1 0 0 0
  59. 14 25 1 0 0 0
  60. 16 17 1 0 0 0
  61. 16 26 1 0 0 0
  62. 16 27 1 0 0 0
  63. 16 28 1 0 0 0
  64. 17 29 1 0 0 0
  65. 17 30 1 0 0 0
  66. M END
  67. > <Name>
  68. 1-pyrimethamine
  69. > <Family>
  70. A
  71. > <PC_uM>
  72. 3.7
  73. > <TG_uM>
  74. 0.39
  75. > <RL_uM>
  76. 2.3
  77. > <set>
  78. 1
  79. $$$$