PageRenderTime 44ms CodeModel.GetById 18ms RepoModel.GetById 1ms app.codeStats 0ms

/data/set2/dhfr00035.sdf

http://github.com/rajarshi/cdkr
Unknown | 121 lines | 121 code | 0 blank | 0 comment | 0 complexity | c8b50e8add2a1b57f04a8649c389c209 MD5 | raw file
  1. 3-6-MBP
  2. Cerius2 12180216023D 1 1.00000
  3. Structure written by MMmdl.
  4. 50 52 0 0 0 0 0 0 0 0999 V2000
  5. -5.4082 -1.1458 -0.3352 N 0 0 0 0 0 0
  6. -5.3442 -2.4569 -0.1069 C 0 0 0 0 0 0
  7. -4.2140 -3.1247 0.1198 N 0 0 0 0 0 0
  8. -3.0538 -2.4204 0.1227 C 0 0 0 0 0 0
  9. -3.0103 -1.0456 -0.1049 C 0 0 0 0 0 0
  10. -4.2523 -0.4573 -0.3484 C 0 0 0 0 0 0
  11. -1.7623 -0.2688 -0.1000 C 0 0 0 0 0 0
  12. -1.0189 -0.0931 -1.2742 C 0 0 0 0 0 0
  13. 0.1610 0.6663 -1.2425 C 0 0 0 0 0 0
  14. 0.6557 1.2624 -0.0710 C 0 0 0 0 0 0
  15. -0.1029 1.0746 1.0941 C 0 0 0 0 0 0
  16. -1.2914 0.3288 1.0794 C 0 0 0 0 0 0
  17. -6.5077 -3.1615 -0.0994 N 0 0 0 0 0 0
  18. -4.3908 0.9051 -0.5478 N 0 0 0 0 0 0
  19. 1.8353 2.0223 -0.0469 N 0 0 0 0 0 0
  20. -1.5571 -3.3554 1.9148 C 0 0 0 0 0 0
  21. -1.8179 -3.2373 0.4201 C 0 0 0 0 0 0
  22. 2.9113 1.4792 0.8043 C 0 0 0 0 0 0
  23. 4.2722 1.9667 0.3513 C 0 0 0 0 0 0
  24. 5.0526 2.7839 1.1835 C 0 0 0 0 0 0
  25. 6.3086 3.2275 0.7648 C 0 0 0 0 0 0
  26. 6.7985 2.8592 -0.4869 C 0 0 0 0 0 0
  27. 6.0352 2.0457 -1.3216 C 0 0 0 0 0 0
  28. 4.7794 1.6003 -0.9051 C 0 0 0 0 0 0
  29. 0.8809 0.8200 -2.4864 N 0 3 0 0 0 0
  30. 1.6889 -0.0744 -2.7969 O 0 0 0 0 0 0
  31. 0.6146 1.8127 -3.1885 O 0 5 0 0 0 0
  32. 1.6027 3.4699 0.0250 C 0 0 0 0 0 0
  33. -1.3551 -0.5388 -2.2089 H 0 0 0 0 0 0
  34. 0.2170 1.5192 2.0357 H 0 0 0 0 0 0
  35. -1.8526 0.2226 2.0081 H 0 0 0 0 0 0
  36. -6.4888 -4.1544 0.0811 H 0 0 0 0 0 0
  37. -7.3828 -2.6844 -0.2568 H 0 0 0 0 0 0
  38. -5.3355 1.2311 -0.7230 H 0 0 0 0 0 0
  39. -3.6568 1.4062 -1.0367 H 0 0 0 0 0 0
  40. -0.6676 -3.9676 2.0961 H 0 0 0 0 0 0
  41. -2.4023 -3.8275 2.4266 H 0 0 0 0 0 0
  42. -1.3943 -2.3762 2.3749 H 0 0 0 0 0 0
  43. -0.9383 -2.8286 -0.0880 H 0 0 0 0 0 0
  44. -1.9572 -4.2429 0.0041 H 0 0 0 0 0 0
  45. 2.9265 0.3821 0.7545 H 0 0 0 0 0 0
  46. 2.7357 1.7484 1.8535 H 0 0 0 0 0 0
  47. 4.6859 3.0818 2.1653 H 0 0 0 0 0 0
  48. 6.9061 3.8607 1.4177 H 0 0 0 0 0 0
  49. 7.7773 3.2069 -0.8126 H 0 0 0 0 0 0
  50. 6.4168 1.7571 -2.2991 H 0 0 0 0 0 0
  51. 4.1912 0.9652 -1.5662 H 0 0 0 0 0 0
  52. 2.5233 4.0234 -0.1837 H 0 0 0 0 0 0
  53. 1.2455 3.7632 1.0187 H 0 0 0 0 0 0
  54. 0.8644 3.7865 -0.7207 H 0 0 0 0 0 0
  55. 1 2 2 0 0 0
  56. 1 6 1 0 0 0
  57. 2 3 1 0 0 0
  58. 2 13 1 0 0 0
  59. 3 4 2 0 0 0
  60. 4 5 1 0 0 0
  61. 4 17 1 0 0 0
  62. 5 6 2 0 0 0
  63. 5 7 1 0 0 0
  64. 6 14 1 0 0 0
  65. 7 8 2 0 0 0
  66. 7 12 1 0 0 0
  67. 8 9 1 0 0 0
  68. 8 29 1 0 0 0
  69. 9 10 2 0 0 0
  70. 9 25 1 0 0 0
  71. 10 11 1 0 0 0
  72. 10 15 1 0 0 0
  73. 11 12 2 0 0 0
  74. 11 30 1 0 0 0
  75. 12 31 1 0 0 0
  76. 13 32 1 0 0 0
  77. 13 33 1 0 0 0
  78. 14 34 1 0 0 0
  79. 14 35 1 0 0 0
  80. 15 18 1 0 0 0
  81. 15 28 1 0 0 0
  82. 16 17 1 0 0 0
  83. 16 36 1 0 0 0
  84. 16 37 1 0 0 0
  85. 16 38 1 0 0 0
  86. 17 39 1 0 0 0
  87. 17 40 1 0 0 0
  88. 18 19 1 0 0 0
  89. 18 41 1 0 0 0
  90. 18 42 1 0 0 0
  91. 19 20 2 0 0 0
  92. 19 24 1 0 0 0
  93. 20 21 1 0 0 0
  94. 20 43 1 0 0 0
  95. 21 22 2 0 0 0
  96. 21 44 1 0 0 0
  97. 22 23 1 0 0 0
  98. 22 45 1 0 0 0
  99. 23 24 2 0 0 0
  100. 23 46 1 0 0 0
  101. 24 47 1 0 0 0
  102. 25 26 2 0 0 0
  103. 25 27 1 0 0 0
  104. 28 48 1 0 0 0
  105. 28 49 1 0 0 0
  106. 28 50 1 0 0 0
  107. M CHG 2 25 1 27 -1
  108. M END
  109. > <Name>
  110. 3-6-MBP
  111. > <Family>
  112. A
  113. > <PC_uM>
  114. 1.600000
  115. > <TG_uM>
  116. 0.091000
  117. > <RL_uM>
  118. 0.003200
  119. > <set>
  120. 0
  121. $$$$