/data/set2/dhfr00038.sdf

http://github.com/rajarshi/cdkr · Unknown · 127 lines · 127 code · 0 blank · 0 comment · 0 complexity · 7cd68951b1732d55d24dc8760fdc94ef MD5 · raw file 

    

  1. 3-10
    2. 

  2.   Cerius2 12180216023D 1   1.00000                          
    3. 

  3.  Structure written by MMmdl.
    4. 

  4.  53 55  0  0  0  0  0  0  0  0999 V2000
    5. 

  5.    -6.3732   -1.2536    0.7238 N   0  0  0  0  0  0
    6. 

  6.    -6.2800   -2.5485    0.4248 C   0  0  0  0  0  0
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  7.    -5.1510   -3.1563    0.0619 N   0  0  0  0  0  0
    8. 

  8.    -4.0232   -2.4078   -0.0106 C   0  0  0  0  0  0
    9. 

  9.    -4.0133   -1.0439    0.2852 C   0  0  0  0  0  0
    10. 

  10.    -5.2484   -0.5183    0.6678 C   0  0  0  0  0  0
    11. 

  11.    -2.7969   -0.2220    0.2030 C   0  0  0  0  0  0
    12. 

  12.    -2.0011    0.0016    1.3329 C   0  0  0  0  0  0
    13. 

  13.    -0.8443    0.7890    1.2225 C   0  0  0  0  0  0
    14. 

  14.    -0.4272    1.3744    0.0150 C   0  0  0  0  0  0
    15. 

  15.    -1.2401    1.1391   -1.1041 C   0  0  0  0  0  0
    16. 

  16.    -2.4020    0.3577   -1.0127 C   0  0  0  0  0  0
    17. 

  17.    -7.4095   -3.3032    0.4934 N   0  0  0  0  0  0
    18. 

  18.    -5.4193    0.8266    0.9431 N   0  0  0  0  0  0
    19. 

  19.     0.7148    2.1825   -0.0803 N   0  0  0  0  0  0
    20. 

  20.    -2.9176   -4.6140   -0.6983 C   0  0  0  0  0  0
    21. 

  21.    -2.7540   -3.1210   -0.4360 C   0  0  0  0  0  0
    22. 

  22.     1.6907    1.8090   -1.1210 C   0  0  0  0  0  0
    23. 

  23.     3.0865    2.2703   -0.7519 C   0  0  0  0  0  0
    24. 

  24.     3.7198    1.7795    0.4002 C   0  0  0  0  0  0
    25. 

  25.     5.0071    2.2049    0.7441 C   0  0  0  0  0  0
    26. 

  26.     5.6829    3.1264   -0.0650 C   0  0  0  0  0  0
    27. 

  27.     5.0586    3.6138   -1.2201 C   0  0  0  0  0  0
    28. 

  28.     3.7712    3.1881   -1.5612 C   0  0  0  0  0  0
    29. 

  29.    -0.0514    0.9657    2.4186 N   0  3  0  0  0  0
    30. 

  30.    -0.3875    1.8721    3.2025 O   0  0  0  0  0  0
    31. 

  31.     0.8887    0.1729    2.6094 O   0  5  0  0  0  0
    32. 

  32.     7.0503    3.6114    0.2594 C   0  0  0  0  0  0
    33. 

  33.     7.6978    4.4062   -0.4028 O   0  0  0  0  0  0
    34. 

  34.     7.5308    3.0756    1.3972 O   0  0  0  0  0  0
    35. 

  35.     0.4359    3.6146    0.0812 C   0  0  0  0  0  0
    36. 

  36.    -2.2747   -0.4329    2.2931 H   0  0  0  0  0  0
    37. 

  37.    -0.9907    1.5773   -2.0693 H   0  0  0  0  0  0
    38. 

  38.    -3.0036    0.2098   -1.9096 H   0  0  0  0  0  0
    39. 

  39.    -7.3646   -4.2876    0.2762 H   0  0  0  0  0  0
    40. 

  40.    -8.2814   -2.8768    0.7695 H   0  0  0  0  0  0
    41. 

  41.    -4.6645    1.3360    1.3890 H   0  0  0  0  0  0
    42. 

  42.    -6.3558    1.1041    1.2187 H   0  0  0  0  0  0
    43. 

  43.    -1.9591   -5.0516   -0.9957 H   0  0  0  0  0  0
    44. 

  44.    -3.6364   -4.7995   -1.5037 H   0  0  0  0  0  0
    45. 

  45.    -3.2645   -5.1395    0.1977 H   0  0  0  0  0  0
    46. 

  46.    -1.9970   -2.9938    0.3468 H   0  0  0  0  0  0
    47. 

  47.    -2.3762   -2.6542   -1.3531 H   0  0  0  0  0  0
    48. 

  48.     1.3890    2.2297   -2.0885 H   0  0  0  0  0  0
    49. 

  49.     1.7312    0.7179   -1.2431 H   0  0  0  0  0  0
    50. 

  50.     3.2058    1.0637    1.0406 H   0  0  0  0  0  0
    51. 

  51.     5.4681    1.8087    1.6464 H   0  0  0  0  0  0
    52. 

  52.     5.5683    4.3290   -1.8635 H   0  0  0  0  0  0
    53. 

  53.     3.3056    3.5823   -2.4641 H   0  0  0  0  0  0
    54. 

  54.     8.4328    3.4577    1.5223 H   0  0  0  0  0  0
    55. 

  55.     1.3625    4.1808    0.2190 H   0  0  0  0  0  0
    56. 

  56.    -0.1848    3.8013    0.9648 H   0  0  0  0  0  0
    57. 

  57.    -0.0816    4.0140   -0.7984 H   0  0  0  0  0  0
    58. 

  58.   1  2  2  0  0  0
    59. 

  59.   1  6  1  0  0  0
    60. 

  60.   2  3  1  0  0  0
    61. 

  61.   2 13  1  0  0  0
    62. 

  62.   3  4  2  0  0  0
    63. 

  63.   4  5  1  0  0  0
    64. 

  64.   4 17  1  0  0  0
    65. 

  65.   5  6  2  0  0  0
    66. 

  66.   5  7  1  0  0  0
    67. 

  67.   6 14  1  0  0  0
    68. 

  68.   7  8  2  0  0  0
    69. 

  69.   7 12  1  0  0  0
    70. 

  70.   8  9  1  0  0  0
    71. 

  71.   8 32  1  0  0  0
    72. 

  72.   9 10  2  0  0  0
    73. 

  73.   9 25  1  0  0  0
    74. 

  74.  10 11  1  0  0  0
    75. 

  75.  10 15  1  0  0  0
    76. 

  76.  11 12  2  0  0  0
    77. 

  77.  11 33  1  0  0  0
    78. 

  78.  12 34  1  0  0  0
    79. 

  79.  13 35  1  0  0  0
    80. 

  80.  13 36  1  0  0  0
    81. 

  81.  14 37  1  0  0  0
    82. 

  82.  14 38  1  0  0  0
    83. 

  83.  15 18  1  0  0  0
    84. 

  84.  15 31  1  0  0  0
    85. 

  85.  16 17  1  0  0  0
    86. 

  86.  16 39  1  0  0  0
    87. 

  87.  16 40  1  0  0  0
    88. 

  88.  16 41  1  0  0  0
    89. 

  89.  17 42  1  0  0  0
    90. 

  90.  17 43  1  0  0  0
    91. 

  91.  18 19  1  0  0  0
    92. 

  92.  18 44  1  0  0  0
    93. 

  93.  18 45  1  0  0  0
    94. 

  94.  19 20  2  0  0  0
    95. 

  95.  19 24  1  0  0  0
    96. 

  96.  20 21  1  0  0  0
    97. 

  97.  20 46  1  0  0  0
    98. 

  98.  21 22  2  0  0  0
    99. 

  99.  21 47  1  0  0  0
    100. 

  100.  22 23  1  0  0  0
    101. 

  101.  22 28  1  0  0  0
    102. 

  102.  23 24  2  0  0  0
    103. 

  103.  23 48  1  0  0  0
    104. 

  104.  24 49  1  0  0  0
    105. 

  105.  25 26  2  0  0  0
    106. 

  106.  25 27  1  0  0  0
    107. 

  107.  28 29  2  0  0  0
    108. 

  108.  28 30  1  0  0  0
    109. 

  109.  30 50  1  0  0  0
    110. 

  110.  31 51  1  0  0  0
    111. 

  111.  31 52  1  0  0  0
    112. 

  112.  31 53  1  0  0  0
    113. 

  113. M  CHG  2  25   1  27  -1
    114. 

  114. M  END
    115. 

  115. >  <Name>
    116. 

  116. 3-10
    117. 

  117. >  <Family>
    118. 

  118. A
    119. 

  119. >  <PC_uM>
    120. 

  120. 0.270000
    121. 

  121. >  <TG_uM>
    122. 

  122. 0.003100
    123. 

  123. >  <RL_uM>
    124. 

  124. 0.003800
    125. 

  125. >  <set>
    126. 

  126. 0
    127. 

  127. $$$$
    128.