/data/set2/dhfr00030.sdf

http://github.com/rajarshi/cdkr · Unknown · 108 lines · 108 code · 0 blank · 0 comment · 0 complexity · 0aa19c8b8d265d220895454853f7328f MD5 · raw file 

    

  1. 2-23a
    2. 

  2.   Cerius2 12180216023D 1   1.00000                          
    3. 

  3.  Structure written by MMmdl.
    4. 

  4.  44 46  0  0  0  0  0  0  0  0999 V2000
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  5.    -4.7375   -0.8084    1.1731 N   0  0  0  0  0  0
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  6.    -5.1238   -1.7820    0.3504 C   0  0  0  0  0  0
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  7.    -4.4359   -2.1780   -0.7195 N   0  0  0  0  0  0
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  8.    -3.2663   -1.5439   -0.9884 C   0  0  0  0  0  0
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  9.    -2.7723   -0.5113   -0.1923 C   0  0  0  0  0  0
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  10.    -3.5691   -0.1955    0.9096 C   0  0  0  0  0  0
    11. 

  11.    -1.5120    0.1905   -0.4781 C   0  0  0  0  0  0
    12. 

  12.    -0.2774   -0.3587   -0.0877 C   0  0  0  0  0  0
    13. 

  13.     0.9419    0.3002   -0.3331 C   0  0  0  0  0  0
    14. 

  14.     0.9174    1.5073   -1.0521 C   0  0  0  0  0  0
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  15.    -0.3085    2.0681   -1.4338 C   0  0  0  0  0  0
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  16.    -1.5111    1.4238   -1.1381 C   0  0  0  0  0  0
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  17.    -6.2985   -2.4142    0.6160 N   0  0  0  0  0  0
    18. 

  18.    -3.2439    0.8312    1.7784 N   0  0  0  0  0  0
    19. 

  19.     2.3280    2.2852   -1.6853 Cl  0  0  0  0  0  0
    20. 

  20.    -2.9873   -1.2337   -3.4700 C   0  0  0  0  0  0
    21. 

  21.    -2.5621   -2.0194   -2.2382 C   0  0  0  0  0  0
    22. 

  22.     2.0938   -0.3678    0.1482 N   0  0  0  0  0  0
    23. 

  23.     3.2668    0.2034    0.6009 C   0  0  0  0  0  0
    24. 

  24.     3.4293    1.3932    0.8606 O   0  0  0  0  0  0
    25. 

  25.     4.3729   -0.7597    0.8900 C   0  0  0  0  0  0
    26. 

  26.     5.3089   -0.4377    1.8825 C   0  0  0  0  0  0
    27. 

  27.     6.3579   -1.3132    2.1716 C   0  0  0  0  0  0
    28. 

  28.     6.4830   -2.5088    1.4657 C   0  0  0  0  0  0
    29. 

  29.     5.5644   -2.8295    0.4668 C   0  0  0  0  0  0
    30. 

  30.     4.5127   -1.9573    0.1745 C   0  0  0  0  0  0
    31. 

  31.    -0.2751   -1.3101    0.4454 H   0  0  0  0  0  0
    32. 

  32.    -0.3368    3.0010   -1.9941 H   0  0  0  0  0  0
    33. 

  33.    -2.4483    1.8829   -1.4510 H   0  0  0  0  0  0
    34. 

  34.    -6.6151   -3.1548    0.0082 H   0  0  0  0  0  0
    35. 

  35.    -6.8445   -2.1390    1.4187 H   0  0  0  0  0  0
    36. 

  36.    -3.8843    0.9724    2.5529 H   0  0  0  0  0  0
    37. 

  37.    -2.2653    1.0043    1.9819 H   0  0  0  0  0  0
    38. 

  38.    -2.4837   -1.6249   -4.3597 H   0  0  0  0  0  0
    39. 

  39.    -2.7357   -0.1728   -3.3794 H   0  0  0  0  0  0
    40. 

  40.    -4.0680   -1.3080   -3.6319 H   0  0  0  0  0  0
    41. 

  41.    -2.8052   -3.0782   -2.3943 H   0  0  0  0  0  0
    42. 

  42.    -1.4746   -1.9831   -2.1198 H   0  0  0  0  0  0
    43. 

  43.     1.9812   -1.3606    0.3400 H   0  0  0  0  0  0
    44. 

  44.     5.2227    0.4925    2.4414 H   0  0  0  0  0  0
    45. 

  45.     7.0785   -1.0612    2.9477 H   0  0  0  0  0  0
    46. 

  46.     7.3020   -3.1903    1.6907 H   0  0  0  0  0  0
    47. 

  47.     5.6701   -3.7588   -0.0906 H   0  0  0  0  0  0
    48. 

  48.     3.8246   -2.2195   -0.6262 H   0  0  0  0  0  0
    49. 

  49.   1  2  2  0  0  0
    50. 

  50.   1  6  1  0  0  0
    51. 

  51.   2  3  1  0  0  0
    52. 

  52.   2 13  1  0  0  0
    53. 

  53.   3  4  2  0  0  0
    54. 

  54.   4  5  1  0  0  0
    55. 

  55.   4 17  1  0  0  0
    56. 

  56.   5  6  2  0  0  0
    57. 

  57.   5  7  1  0  0  0
    58. 

  58.   6 14  1  0  0  0
    59. 

  59.   7  8  2  0  0  0
    60. 

  60.   7 12  1  0  0  0
    61. 

  61.   8  9  1  0  0  0
    62. 

  62.   8 27  1  0  0  0
    63. 

  63.   9 10  2  0  0  0
    64. 

  64.   9 18  1  0  0  0
    65. 

  65.  10 11  1  0  0  0
    66. 

  66.  10 15  1  0  0  0
    67. 

  67.  11 12  2  0  0  0
    68. 

  68.  11 28  1  0  0  0
    69. 

  69.  12 29  1  0  0  0
    70. 

  70.  13 30  1  0  0  0
    71. 

  71.  13 31  1  0  0  0
    72. 

  72.  14 32  1  0  0  0
    73. 

  73.  14 33  1  0  0  0
    74. 

  74.  16 17  1  0  0  0
    75. 

  75.  16 34  1  0  0  0
    76. 

  76.  16 35  1  0  0  0
    77. 

  77.  16 36  1  0  0  0
    78. 

  78.  17 37  1  0  0  0
    79. 

  79.  17 38  1  0  0  0
    80. 

  80.  18 19  1  0  0  0
    81. 

  81.  18 39  1  0  0  0
    82. 

  82.  19 20  2  0  0  0
    83. 

  83.  19 21  1  0  0  0
    84. 

  84.  21 22  2  0  0  0
    85. 

  85.  21 26  1  0  0  0
    86. 

  86.  22 23  1  0  0  0
    87. 

  87.  22 40  1  0  0  0
    88. 

  88.  23 24  2  0  0  0
    89. 

  89.  23 41  1  0  0  0
    90. 

  90.  24 25  1  0  0  0
    91. 

  91.  24 42  1  0  0  0
    92. 

  92.  25 26  2  0  0  0
    93. 

  93.  25 43  1  0  0  0
    94. 

  94.  26 44  1  0  0  0
    95. 

  95. M  END
    96. 

  96. >  <Name>
    97. 

  97. 2-23a
    98. 

  98. >  <Family>
    99. 

  99. A
    100. 

  100. >  <PC_uM>
    101. 

  101. 10.800000
    102. 

  102. >  <TG_uM>
    103. 

  103. 0.510000
    104. 

  104. >  <RL_uM>
    105. 

  105. 4.100000
    106. 

  106. >  <set>
    107. 

  107. 2
    108. 

  108. $$$$
    109.