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/data/set2/dhfr00028.sdf

http://github.com/rajarshi/cdkr
Unknown | 92 lines | 92 code | 0 blank | 0 comment | 0 complexity | 147b9b4b8b5e08e48276970a3819eee7 MD5 | raw file
  1. 2-11g
  2. Cerius2 12180216023D 1 1.00000
  3. Structure written by MMmdl.
  4. 36 38 0 0 0 0 0 0 0 0999 V2000
  5. -3.9035 0.1250 -0.6221 N 0 0 0 0 0 0
  6. -4.1192 -1.1100 -0.1716 C 0 0 0 0 0 0
  7. -3.2376 -1.8171 0.5344 N 0 0 0 0 0 0
  8. -2.0447 -1.2397 0.8188 C 0 0 0 0 0 0
  9. -1.7184 0.0474 0.3890 C 0 0 0 0 0 0
  10. -2.7104 0.6857 -0.3563 C 0 0 0 0 0 0
  11. -0.4287 0.6843 0.6950 C 0 0 0 0 0 0
  12. 0.6958 0.4652 -0.1203 C 0 0 0 0 0 0
  13. 1.9553 1.0486 0.1613 C 0 0 0 0 0 0
  14. 2.0608 1.9011 1.2710 C 0 0 0 0 0 0
  15. 0.9390 2.1201 2.0864 C 0 0 0 0 0 0
  16. -0.2881 1.5168 1.8071 C 0 0 0 0 0 0
  17. -5.3183 -1.6900 -0.4474 N 0 0 0 0 0 0
  18. -2.5611 1.9821 -0.8158 N 0 0 0 0 0 0
  19. 3.4515 2.8339 1.7004 Cl 0 0 0 0 0 0
  20. -1.5817 -3.4221 2.0780 C 0 0 0 0 0 0
  21. -1.0628 -2.0593 1.6333 C 0 0 0 0 0 0
  22. 3.0312 0.7177 -0.7123 N 0 0 0 0 0 0
  23. 4.3940 0.8425 -0.5685 C 0 0 0 0 0 0
  24. 4.9346 0.3667 -1.7371 C 0 0 0 0 0 0
  25. 3.9382 -0.0626 -2.5551 N 0 0 0 0 0 0
  26. 2.7880 0.1235 -1.9240 N 0 0 0 0 0 0
  27. 0.5760 -0.1976 -0.9788 H 0 0 0 0 0 0
  28. 1.0065 2.7842 2.9473 H 0 0 0 0 0 0
  29. -1.1368 1.7152 2.4606 H 0 0 0 0 0 0
  30. -5.5074 -2.6245 -0.1172 H 0 0 0 0 0 0
  31. -6.0094 -1.1826 -0.9794 H 0 0 0 0 0 0
  32. -1.6398 2.2930 -1.1050 H 0 0 0 0 0 0
  33. -3.3371 2.3505 -1.3561 H 0 0 0 0 0 0
  34. -0.8161 -3.9439 2.6612 H 0 0 0 0 0 0
  35. -1.8363 -4.0510 1.2183 H 0 0 0 0 0 0
  36. -2.4739 -3.3225 2.7054 H 0 0 0 0 0 0
  37. -0.7865 -1.4930 2.5305 H 0 0 0 0 0 0
  38. -0.1558 -2.2169 1.0381 H 0 0 0 0 0 0
  39. 4.8757 1.2050 0.3224 H 0 0 0 0 0 0
  40. 5.9781 0.2972 -2.0136 H 0 0 0 0 0 0
  41. 1 2 2 0 0 0
  42. 1 6 1 0 0 0
  43. 2 3 1 0 0 0
  44. 2 13 1 0 0 0
  45. 3 4 2 0 0 0
  46. 4 5 1 0 0 0
  47. 4 17 1 0 0 0
  48. 5 6 2 0 0 0
  49. 5 7 1 0 0 0
  50. 6 14 1 0 0 0
  51. 7 8 2 0 0 0
  52. 7 12 1 0 0 0
  53. 8 9 1 0 0 0
  54. 8 23 1 0 0 0
  55. 9 10 2 0 0 0
  56. 9 18 1 0 0 0
  57. 10 11 1 0 0 0
  58. 10 15 1 0 0 0
  59. 11 12 2 0 0 0
  60. 11 24 1 0 0 0
  61. 12 25 1 0 0 0
  62. 13 26 1 0 0 0
  63. 13 27 1 0 0 0
  64. 14 28 1 0 0 0
  65. 14 29 1 0 0 0
  66. 16 17 1 0 0 0
  67. 16 30 1 0 0 0
  68. 16 31 1 0 0 0
  69. 16 32 1 0 0 0
  70. 17 33 1 0 0 0
  71. 17 34 1 0 0 0
  72. 18 19 1 0 0 0
  73. 18 22 1 0 0 0
  74. 19 20 2 0 0 0
  75. 19 35 1 0 0 0
  76. 20 21 1 0 0 0
  77. 20 36 1 0 0 0
  78. 21 22 2 0 0 0
  79. M END
  80. > <Name>
  81. 2-11g
  82. > <Family>
  83. A
  84. > <PC_uM>
  85. 24.800000
  86. > <TG_uM>
  87. 0.280000
  88. > <RL_uM>
  89. 0.380000
  90. > <set>
  91. 1
  92. $$$$