PageRenderTime 40ms CodeModel.GetById 19ms RepoModel.GetById 1ms app.codeStats 0ms

/data/set2/dhfr00025.sdf

http://github.com/rajarshi/cdkr
Unknown | 138 lines | 138 code | 0 blank | 0 comment | 0 complexity | 49af8305782eec697e9892027fea12c0 MD5 | raw file
  1. 2-4
  2. Cerius2 12180216023D 1 1.00000
  3. Structure written by MMmdl.
  4. 59 61 0 0 0 0 0 0 0 0999 V2000
  5. -5.9706 0.2918 -0.3538 N 0 0 0 0 0 0
  6. -6.1445 -0.9906 -0.0380 C 0 0 0 0 0 0
  7. -5.2500 -1.7321 0.6142 N 0 0 0 0 0 0
  8. -4.0880 -1.1415 0.9857 C 0 0 0 0 0 0
  9. -3.8064 0.1949 0.6993 C 0 0 0 0 0 0
  10. -4.8074 0.8681 -0.0016 C 0 0 0 0 0 0
  11. -2.5497 0.8436 1.1003 C 0 0 0 0 0 0
  12. -1.4038 0.7497 0.2917 C 0 0 0 0 0 0
  13. -0.1839 1.3402 0.6687 C 0 0 0 0 0 0
  14. -0.1344 2.0639 1.8692 C 0 0 0 0 0 0
  15. -1.2658 2.1728 2.6813 C 0 0 0 0 0 0
  16. -2.4637 1.5643 2.2998 C 0 0 0 0 0 0
  17. -7.3123 -1.5853 -0.4026 N 0 0 0 0 0 0
  18. -4.7009 2.2095 -0.3231 N 0 0 0 0 0 0
  19. 1.3189 2.8434 2.3888 Cl 0 0 0 0 0 0
  20. -3.5599 -3.4238 2.0226 C 0 0 0 0 0 0
  21. -3.0887 -2.0031 1.7336 C 0 0 0 0 0 0
  22. 0.9441 1.2393 -0.1738 N 0 0 0 0 0 0
  23. 1.3152 0.0534 -0.2562 N 0 0 0 0 0 0
  24. 2.3784 -0.1487 -1.0906 N 0 0 0 0 0 0
  25. 3.1157 0.9240 -1.7678 C 0 0 0 0 0 0
  26. 4.4958 1.1433 -1.1931 C 0 0 0 0 0 0
  27. 2.8319 -1.5317 -1.2225 C 0 0 0 0 0 0
  28. 3.6652 -2.0146 -0.0346 C 0 0 0 0 0 0
  29. 4.0049 -3.4039 -0.2442 O 0 0 0 0 0 0
  30. 4.8079 -4.0647 0.6255 C 0 0 0 0 0 0
  31. 5.3288 -3.3071 1.8111 C 0 0 0 0 0 0
  32. 4.6557 1.6957 0.0861 C 0 0 0 0 0 0
  33. 5.9296 1.8817 0.6256 C 0 0 0 0 0 0
  34. 7.0572 1.5193 -0.1083 C 0 0 0 0 0 0
  35. 6.9126 0.9730 -1.3823 C 0 0 0 0 0 0
  36. 5.6392 0.7860 -1.9233 C 0 0 0 0 0 0
  37. 5.0890 -5.2475 0.4285 O 0 0 0 0 0 0
  38. -1.4525 0.2040 -0.6504 H 0 0 0 0 0 0
  39. -1.2253 2.7315 3.6139 H 0 0 0 0 0 0
  40. -3.3350 1.6607 2.9474 H 0 0 0 0 0 0
  41. -7.4681 -2.5564 -0.1772 H 0 0 0 0 0 0
  42. -8.0112 -1.0537 -0.8994 H 0 0 0 0 0 0
  43. -3.7871 2.5822 -0.5577 H 0 0 0 0 0 0
  44. -5.4796 2.6013 -0.8427 H 0 0 0 0 0 0
  45. -2.7842 -3.9747 2.5643 H 0 0 0 0 0 0
  46. -3.7741 -3.9682 1.0966 H 0 0 0 0 0 0
  47. -4.4662 -3.4242 2.6375 H 0 0 0 0 0 0
  48. -2.8524 -1.5235 2.6908 H 0 0 0 0 0 0
  49. -2.1650 -2.0626 1.1463 H 0 0 0 0 0 0
  50. 2.5627 1.8691 -1.7446 H 0 0 0 0 0 0
  51. 3.1799 0.6473 -2.8273 H 0 0 0 0 0 0
  52. 3.3939 -1.6428 -2.1573 H 0 0 0 0 0 0
  53. 1.9450 -2.1686 -1.3333 H 0 0 0 0 0 0
  54. 3.0858 -1.9228 0.8906 H 0 0 0 0 0 0
  55. 4.5821 -1.4257 0.0483 H 0 0 0 0 0 0
  56. 5.9257 -3.9856 2.4295 H 0 0 0 0 0 0
  57. 4.5042 -2.9413 2.4267 H 0 0 0 0 0 0
  58. 5.9802 -2.4916 1.4891 H 0 0 0 0 0 0
  59. 3.7825 1.9779 0.6714 H 0 0 0 0 0 0
  60. 6.0415 2.3092 1.6203 H 0 0 0 0 0 0
  61. 8.0505 1.6637 0.3128 H 0 0 0 0 0 0
  62. 7.7938 0.6915 -1.9564 H 0 0 0 0 0 0
  63. 5.5462 0.3545 -2.9194 H 0 0 0 0 0 0
  64. 1 2 2 0 0 0
  65. 1 6 1 0 0 0
  66. 2 3 1 0 0 0
  67. 2 13 1 0 0 0
  68. 3 4 2 0 0 0
  69. 4 5 1 0 0 0
  70. 4 17 1 0 0 0
  71. 5 6 2 0 0 0
  72. 5 7 1 0 0 0
  73. 6 14 1 0 0 0
  74. 7 8 2 0 0 0
  75. 7 12 1 0 0 0
  76. 8 9 1 0 0 0
  77. 8 34 1 0 0 0
  78. 9 10 2 0 0 0
  79. 9 18 1 0 0 0
  80. 10 11 1 0 0 0
  81. 10 15 1 0 0 0
  82. 11 12 2 0 0 0
  83. 11 35 1 0 0 0
  84. 12 36 1 0 0 0
  85. 13 37 1 0 0 0
  86. 13 38 1 0 0 0
  87. 14 39 1 0 0 0
  88. 14 40 1 0 0 0
  89. 16 17 1 0 0 0
  90. 16 41 1 0 0 0
  91. 16 42 1 0 0 0
  92. 16 43 1 0 0 0
  93. 17 44 1 0 0 0
  94. 17 45 1 0 0 0
  95. 18 19 2 0 0 0
  96. 19 20 1 0 0 0
  97. 20 21 1 0 0 0
  98. 20 23 1 0 0 0
  99. 21 22 1 0 0 0
  100. 21 46 1 0 0 0
  101. 21 47 1 0 0 0
  102. 22 28 2 0 0 0
  103. 22 32 1 0 0 0
  104. 23 24 1 0 0 0
  105. 23 48 1 0 0 0
  106. 23 49 1 0 0 0
  107. 24 25 1 0 0 0
  108. 24 50 1 0 0 0
  109. 24 51 1 0 0 0
  110. 25 26 1 0 0 0
  111. 26 27 1 0 0 0
  112. 26 33 2 0 0 0
  113. 27 52 1 0 0 0
  114. 27 53 1 0 0 0
  115. 27 54 1 0 0 0
  116. 28 29 1 0 0 0
  117. 28 55 1 0 0 0
  118. 29 30 2 0 0 0
  119. 29 56 1 0 0 0
  120. 30 31 1 0 0 0
  121. 30 57 1 0 0 0
  122. 31 32 2 0 0 0
  123. 31 58 1 0 0 0
  124. 32 59 1 0 0 0
  125. M END
  126. > <Name>
  127. 2-4
  128. > <Family>
  129. A
  130. > <PC_uM>
  131. 0.170000
  132. > <TG_uM>
  133. 0.690000
  134. > <RL_uM>
  135. 19.400000
  136. > <set>
  137. 1
  138. $$$$