/data/kegg.sdf

http://github.com/rajarshi/cdkr · Unknown · 733 lines · 647 code · 86 blank · 0 comment · 0 complexity · af90695a1ef19974eaa04b5d17c2e1f4 MD5 · raw file 

    

  1. CDK     1007101112
    2. 

  2.  
    3. 

  3.  25 28  0  0  0  0  0  0  0  0999 V2000
    4. 

  4.    19.1091   -9.8451    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    5. 

  5.    17.9269  -10.5409    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    6. 

  6.    19.1153   -8.4721    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    7. 

  7.    21.4858   -9.8575    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    8. 

  8.    16.7386   -9.8575    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    9. 

  9.    17.9022  -11.8956    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    10. 

  10.    17.9146   -7.7948    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    11. 

  11.    20.3099   -7.7888    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    12. 

  12.    19.0228   -7.0129    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    13. 

  13.    21.4918   -8.4843    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    14. 

  14.    15.5686  -10.5471    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    15. 

  15.    16.7262   -8.4906    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    16. 

  16.    16.7509  -12.5790    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    17. 

  17.    20.3099   -6.5163    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    18. 

  18.    15.5686  -11.9017    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    19. 

  19.    14.3926   -9.8759    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    20. 

  20.    14.3926  -12.5852    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    21. 

  21.    13.2350  -10.5471    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    22. 

  22.    13.2350  -11.9017    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    23. 

  23.    12.0714  -12.5667    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    24. 

  24.    22.6983   -7.7982    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    25. 

  25.    10.8734  -11.8680    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    26. 

  26.    22.7073   -9.1861    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    27. 

  27.    23.8925   -8.5021    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    28. 

  28.    25.0962   -9.1973    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    29. 

  29.   1  2  1  0  0  0  0 
    30. 

  30.   1  3  1  0  0  0  0 
    31. 

  31.   1  4  1  0  0  0  0 
    32. 

  32.   2  5  1  0  0  0  0 
    33. 

  33.   2  6  1  0  0  0  0 
    34. 

  34.   3  7  1  0  0  0  0 
    35. 

  35.   3  8  1  0  0  0  0 
    36. 

  36.   3  9  1  0  0  0  0 
    37. 

  37.   4 10  1  0  0  0  0 
    38. 

  38.   5 11  1  0  0  0  0 
    39. 

  39.   5 12  1  0  0  0  0 
    40. 

  40.   6 13  1  0  0  0  0 
    41. 

  41.   8 14  1  0  0  0  0 
    42. 

  42.  11 15  2  0  0  0  0 
    43. 

  43.  11 16  1  0  0  0  0 
    44. 

  44.  15 17  1  0  0  0  0 
    45. 

  45.  16 18  2  0  0  0  0 
    46. 

  46.  17 19  2  0  0  0  0 
    47. 

  47.  19 20  1  0  0  0  0 
    48. 

  48.   7 12  1  0  0  0  0 
    49. 

  49.   8 10  1  0  0  0  0 
    50. 

  50.  13 15  1  0  0  0  0 
    51. 

  51.  18 19  1  0  0  0  0 
    52. 

  52.  10 21  1  0  0  0  0 
    53. 

  53.  20 22  1  0  0  0  0 
    54. 

  54.  10 23  1  0  0  0  0 
    55. 

  55.  23 24  1  0  0  0  0 
    56. 

  56.  24 25  1  0  0  0  0 
    57. 

  57. M  END
    58. 

  58. > <DatabaseID>
    59. 

  59. cpd:C14934
    60. 

  60. 

  61. > <cdk:Title>
    62. 

  62.  
    63. 

  63. 

  64. > <PeaksExplained>
    65. 

  65. 40
    66. 

  66. 

  67. > <cdk:Remark>
    68. 

  68.  
    69. 

  69. 

  70. > <Score>
    71. 

  71. 0.75
    72. 

  72. 

  73. $$$$
    74. 

  74.  
    75. 

  75.   CDK     1007101112
    76. 

  76.  
    77. 

  77.  25 28  0  0  0  0  0  0  0  0999 V2000
    78. 

  78.    18.4849  -13.3141    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    79. 

  79.    17.2984  -13.9830    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    80. 

  80.    19.6600  -14.0006    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    81. 

  81.    19.6600  -12.6162    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    82. 

  82.    18.5433  -11.9414    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    83. 

  83.    17.2924  -15.3500    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    84. 

  84.    16.1292  -13.2966    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    85. 

  85.    17.3509  -12.6162    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    86. 

  86.    19.6543  -15.3617    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    87. 

  87.    17.2751  -11.2491    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    88. 

  88.    19.7242  -11.2433    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    89. 

  89.    16.1059  -16.0305    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    90. 

  90.    14.9367  -13.9656    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    91. 

  91.    14.9251  -15.3324    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    92. 

  92.    16.1059  -17.3975    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    93. 

  93.    13.7384  -16.0189    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    94. 

  94.    14.9135  -18.0840    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    95. 

  95.    13.7327  -17.3859    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    96. 

  96.    12.5578  -15.3267    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    97. 

  97.    13.7269  -14.6461    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    98. 

  98.    14.9717  -19.4451    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    99. 

  99.    12.5578  -18.0780    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    100. 

  100.    11.3653  -16.0189    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    101. 

  101.    11.3653  -17.3859    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    102. 

  102.    10.1786  -18.0664    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    103. 

  103.   1  2  1  0  0  0  0 
    104. 

  104.   1  3  1  0  0  0  0 
    105. 

  105.   1  4  1  0  0  0  0 
    106. 

  106.   1  5  1  0  0  0  0 
    107. 

  107.   2  6  1  0  0  0  0 
    108. 

  108.   2  7  1  0  0  0  0 
    109. 

  109.   2  8  1  0  0  0  0 
    110. 

  110.   3  9  1  0  0  0  0 
    111. 

  111.   5 10  1  0  0  0  0 
    112. 

  112.   5 11  2  0  0  0  0 
    113. 

  113.   6 12  1  0  0  0  0 
    114. 

  114.   7 13  1  0  0  0  0 
    115. 

  115.  12 14  1  0  0  0  0 
    116. 

  116.  12 15  1  0  0  0  0 
    117. 

  117.  14 16  1  0  0  0  0 
    118. 

  118.  15 17  1  0  0  0  0 
    119. 

  119.  16 18  1  0  0  0  0 
    120. 

  120.  16 19  1  0  0  0  0 
    121. 

  121.  16 20  1  0  0  0  0 
    122. 

  122.  17 21  1  0  0  0  0 
    123. 

  123.  18 22  2  0  0  0  0 
    124. 

  124.  19 23  1  0  0  0  0 
    125. 

  125.  22 24  1  0  0  0  0 
    126. 

  126.  24 25  2  0  0  0  0 
    127. 

  127.   6  9  1  0  0  0  0 
    128. 

  128.  13 14  1  0  0  0  0 
    129. 

  129.  17 18  1  0  0  0  0 
    130. 

  130.  23 24  1  0  0  0  0 
    131. 

  131. M  END
    132. 

  132. > <DatabaseID>
    133. 

  133. cpd:C07119
    134. 

  134. 

  135. > <cdk:Title>
    136. 

  136.  
    137. 

  137. 

  138. > <PeaksExplained>
    139. 

  139. 24
    140. 

  140. 

  141. > <cdk:Remark>
    142. 

  142.  
    143. 

  143. 

  144. > <Score>
    145. 

  145. 0.43700000000000006
    146. 

  146. 

  147. $$$$
    148. 

  148.  
    149. 

  149.   CDK     1007101112
    150. 

  150.  
    151. 

  151.  25 28  0  0  0  0  0  0  0  0999 V2000
    152. 

  152.    23.7350  -19.3088    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    153. 

  153.    24.9083  -19.9976    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    154. 

  154.    22.5442  -19.9859    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    155. 

  155.    23.7466  -17.9427    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    156. 

  156.    26.0934  -19.3204    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    157. 

  157.    24.9083  -21.3696    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    158. 

  158.    22.5382  -21.3636    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    159. 

  159.    21.3591  -19.3030    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    160. 

  160.    22.5325  -18.6199    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    161. 

  161.    24.9317  -17.2715    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    162. 

  162.    26.1108  -17.9544    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    163. 

  163.    28.4634  -19.3497    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    164. 

  164.    23.7233  -22.0525    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    165. 

  165.    21.3591  -22.0467    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    166. 

  166.    20.1798  -19.9859    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    167. 

  167.    27.2958  -17.2832    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    168. 

  168.    26.1050  -16.5767    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    169. 

  169.    28.4809  -17.9778    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    170. 

  170.    20.1798  -21.3636    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    171. 

  171.    27.3075  -15.9112    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    172. 

  172.    18.9831  -22.0408    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    173. 

  173.    28.4926  -15.2283    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    174. 

  174.    29.6776  -15.9112    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    175. 

  175.    28.4809  -13.8623    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    176. 

  176.    30.8510  -15.2283    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    177. 

  177.   1  2  1  0  0  0  0 
    178. 

  178.   1  3  1  0  0  0  0 
    179. 

  179.   1  4  1  0  0  0  0 
    180. 

  180.   2  5  1  0  0  0  0 
    181. 

  181.   2  6  1  0  0  0  0 
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  182.   3  7  1  0  0  0  0 
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  183.   3  8  1  0  0  0  0 
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  184.   3  9  1  0  0  0  0 
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  186.   5 11  1  0  0  0  0 
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  187.   5 12  1  0  0  0  0 
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  189.   7 14  2  0  0  0  0 
    190. 

  190.   8 15  1  0  0  0  0 
    191. 

  191.  11 16  1  0  0  0  0 
    192. 

  192.  11 17  1  0  0  0  0 
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  193.  12 18  1  0  0  0  0 
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  194.  14 19  1  0  0  0  0 
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  195.  16 20  1  0  0  0  0 
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  196.  19 21  2  0  0  0  0 
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  197.  20 22  1  0  0  0  0 
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  201.   7 13  1  0  0  0  0 
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  202.  10 11  1  0  0  0  0 
    203. 

  203.  15 19  1  0  0  0  0 
    204. 

  204.  16 18  1  0  0  0  0 
    205. 

  205. M  END
    206. 

  206. > <DatabaseID>
    207. 

  207. cpd:C08158
    208. 

  208. 

  209. > <cdk:Title>
    210. 

  210.  
    211. 

  211. 

  212. > <PeaksExplained>
    213. 

  213. 9
    214. 

  214. 

  215. > <cdk:Remark>
    216. 

  216.  
    217. 

  217. 

  218. > <Score>
    219. 

  219. 0.42200000000000004
    220. 

  220. 

  221. $$$$
    222. 

  222.  
    223. 

  223.   CDK     1007101112
    224. 

  224.  
    225. 

  225.  25 28  0  0  0  0  0  0  0  0999 V2000
    226. 

  226.    22.8475  -17.1928    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    227. 

  227.    21.6817  -16.5248    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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  228.    24.0197  -16.5126    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    229. 

  229.    22.8291  -18.5895    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    230. 

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    232. 

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    233. 

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    234. 

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    235. 

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    236. 

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    237. 

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    238. 

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    239. 

  239.    25.1977  -14.4844    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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    251. 

  251.   1  2  1  0  0  0  0 
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  252.   1  3  1  0  0  0  0 
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  253.   1  4  1  0  0  0  0 
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    263. 

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    264. 

  264.   7 15  1  0  0  0  0 
    265. 

  265.   8 16  1  0  0  0  0 
    266. 

  266.  10 17  2  0  0  0  0 
    267. 

  267.  11 18  1  0  0  0  0 
    268. 

  268.  17 19  1  0  0  0  0 
    269. 

  269.   7 13  1  0  0  0  0 
    270. 

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    271. 

  271.  14 16  1  0  0  0  0 
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    274. 

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    275. 

  275.  21 22  1  0  0  0  0 
    276. 

  276.  22 23  1  0  0  0  0 
    277. 

  277.  23 24  1  0  0  0  0 
    278. 

  278.  23 25  2  0  0  0  0 
    279. 

  279. M  END
    280. 

  280. > <DatabaseID>
    281. 

  281. cpd:C15064
    282. 

  282. 

  283. > <cdk:Title>
    284. 

  284.  
    285. 

  285. 

  286. > <PeaksExplained>
    287. 

  287. 9
    288. 

  288. 

  289. > <cdk:Remark>
    290. 

  290.  
    291. 

  291. 

  292. > <Score>
    293. 

  293. 0.42200000000000004
    294. 

  294. 

  295. $$$$
    296. 

  296.  
    297. 

  297.   CDK     1007101112
    298. 

  298.  
    299. 

  299.  25 28  0  0  0  0  0  0  0  0999 V2000
    300. 

  300.    27.0475  -19.7828    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    301. 

  301.    25.8817  -19.1148    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    302. 

  302.    28.2197  -19.1026    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    303. 

  303.    27.0291  -21.1795    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    304. 

  304.    24.7218  -19.7950    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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  322.    31.8022  -15.6804    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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  323.    30.6244  -13.5804    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    324. 

  324.    33.0015  -14.9960    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    325. 

  325.   1  2  1  0  0  0  0 
    326. 

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  327.   1  4  1  0  0  0  0 
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  328.   2  5  1  0  0  0  0 
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  329.   2  6  1  0  0  0  0 
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    351. 

  351.  22 24  2  0  0  0  0 
    352. 

  352.  23 25  1  0  0  0  0 
    353. 

  353. M  END
    354. 

  354. > <DatabaseID>
    355. 

  355. cpd:C15273
    356. 

  356. 

  357. > <cdk:Title>
    358. 

  358.  
    359. 

  359. 

  360. > <PeaksExplained>
    361. 

  361. 9
    362. 

  362. 

  363. > <cdk:Remark>
    364. 

  364.  
    365. 

  365. 

  366. > <Score>
    367. 

  367. 0.42200000000000004
    368. 

  368. 

  369. $$$$
    370. 

  370.  
    371. 

  371.   CDK     1007101112
    372. 

  372.  
    373. 

  373.  25 28  0  0  0  0  0  0  0  0999 V2000
    374. 

  374.    22.1651  -19.7569    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    375. 

  375.    22.1651  -21.1183    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    376. 

  376.    23.3439  -21.7988    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    377. 

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    378. 

  378.    24.5228  -19.7569    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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  394.    24.4988  -17.0207    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
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  395.    25.7017  -23.1897    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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  396.    20.9444  -21.8233    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
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  398.    28.0193  -14.9597    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
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  399.   1  2  1  0  0  0  0 
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    425. 

  425.  19 24  1  0  0  0  0 
    426. 

  426.  19 25  2  0  0  0  0 
    427. 

  427. M  END
    428. 

  428. > <DatabaseID>
    429. 

  429. cpd:C14643
    430. 

  430. 

  431. > <cdk:Title>
    432. 

  432.  
    433. 

  433. 

  434. > <PeaksExplained>
    435. 

  435. 8
    436. 

  436. 

  437. > <cdk:Remark>
    438. 

  438.  
    439. 

  439. 

  440. > <Score>
    441. 

  441. 0.40075
    442. 

  442. 

  443. $$$$
    444. 

  444.  
    445. 

  445.   CDK     1007101112
    446. 

  446.  
    447. 

  447.  25 28  0  0  0  0  0  0  0  0999 V2000
    448. 

  448.    22.3470  -17.5806    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    449. 

  449.    21.2283  -16.9454    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    450. 

  450.    23.4543  -16.9337    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    451. 

  451.    22.3237  -18.8509    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    452. 

  452.    20.1328  -17.5923    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
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    500. 

  500.  13 25  1  0  0  0  0 
    501. 

  501. M  END
    502. 

  502. > <DatabaseID>
    503. 

  503. cpd:C14964
    504. 

  504. 

  505. > <cdk:Title>
    506. 

  506.  
    507. 

  507. 

  508. > <PeaksExplained>
    509. 

  509. 12
    510. 

  510. 

  511. > <cdk:Remark>
    512. 

  512.  
    513. 

  513. 

  514. > <Score>
    515. 

  515. 0.3855
    516. 

  516. 

  517. $$$$
    518. 

  518. 

  519.   CDK     1007101112
    520. 

  520. 

  521.  25 27  0  0  0  0  0  0  0  0999 V2000
    522. 

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    523. 

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  541.     5.3824   -6.6511    0.0000 N   0  0  0  0  0  3  0  0  0  0  0  0
    542. 

  542.     5.9367   -6.0321    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    543. 

  543.     5.5176   -5.3148    0.0000 N   0  0  0  0  0  3  0  0  0  0  0  0
    544. 

  544.     4.7070   -5.4889    0.0000 N   0  0  0  0  0  3  0  0  0  0  0  0
    545. 

  545.     4.0887   -4.9381    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    546. 

  546.     6.7616   -6.1156    0.0000 N   0  0  0  0  0  3  0  0  0  0  0  0
    547. 

  547.   3  4  1  0  0  0  0 
    548. 

  548.   3 12  1  0  0  0  0 
    549. 

  549.   4  5  2  0  0  0  0 
    550. 

  550.  12 13  1  0  0  0  0 
    551. 

  551.  13 14  1  0  0  0  0 
    552. 

  552.   5  6  1  0  0  0  0 
    553. 

  553.   6  7  2  0  0  0  0 
    554. 

  554.   7  2  1  0  0  0  0 
    555. 

  555.  13 18  1  0  0  0  0 
    556. 

  556.  14 15  1  0  0  0  0 
    557. 

  557.  15 16  1  0  0  0  0 
    558. 

  558.  16 17  1  0  0  0  0 
    559. 

  559.  17 18  1  0  0  0  0 
    560. 

  560.   1 19  1  0  0  0  0 
    561. 

  561.   8  9  1  0  0  0  0 
    562. 

  562.   9 10  1  0  0  0  0 
    563. 

  563.   2  3  2  0  0  0  0 
    564. 

  564.  10 11  1  0  0  0  0 
    565. 

  565.  19 20  2  0  0  0  0 
    566. 

  566.  20 21  1  0  0  0  0 
    567. 

  567.  21 22  2  0  0  0  0 
    568. 

  568.  22 23  1  0  0  0  0 
    569. 

  569.  23 19  1  0  0  0  0 
    570. 

  570.  11  1  1  0  0  0  0 
    571. 

  571.  23 24  1  0  0  0  0 
    572. 

  572.   8  5  1  0  0  0  0 
    573. 

  573.  21 25  1  0  0  0  0 
    574. 

  574. M  END
    575. 

  575. > <DatabaseID>
    576. 

  576. cpd:C11804
    577. 

  577. 

  578. > <PeaksExplained>
    579. 

  579. 9
    580. 

  580. 

  581. > <Score>
    582. 

  582. 0.20449999999999996
    583. 

  583. 

  584. $$$$
    585. 

  585.  
    586. 

  586.   CDK     1007101112
    587. 

  587.  
    588. 

  588.  25 28  0  0  0  0  0  0  0  0999 V2000
    589. 

  589.    22.7075  -16.6328    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    590. 

  590.    21.5417  -15.9648    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    591. 

  591.    23.8797  -15.9526    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    592. 

  592.    22.6891  -18.0295    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    593. 

  593.    20.3818  -16.6450    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    594. 

  594.    21.5295  -14.6105    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    595. 

  595.    23.8856  -14.5984    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    596. 

  596.    26.2237  -15.9586    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    597. 

  597.    21.5477  -18.6489    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    598. 

  598.    20.3818  -17.9809    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    599. 

  599.    19.2401  -15.9891    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    600. 

  600.    20.3636  -15.0173    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    601. 

  601.    22.7015  -13.9304    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    602. 

  602.    25.0577  -13.9244    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    603. 

  603.    23.8855  -12.9863    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    604. 

  604.    26.2237  -14.6105    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    605. 

  605.    19.2218  -18.6550    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    606. 

  606.    18.0803  -16.6450    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    607. 

  607.    18.0803  -17.9809    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    608. 

  608.    27.4500  -13.9090    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    609. 

  609.    28.6612  -14.6146    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    610. 

  610.    16.8452  -18.6859    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    611. 

  611.    15.6566  -17.9917    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    612. 

  612.    14.4591  -18.6752    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    613. 

  613.    15.6635  -16.5901    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    614. 

  614.   1  2  1  0  0  0  0 
    615. 

  615.   1  3  1  0  0  0  0 
    616. 

  616.   1  4  1  0  0  0  0 
    617. 

  617.   2  5  1  0  0  0  0 
    618. 

  618.   2  6  1  0  0  0  0 
    619. 

  619.   3  7  1  0  0  0  0 
    620. 

  620.   3  8  1  0  0  0  0 
    621. 

  621.   4  9  1  0  0  0  0 
    622. 

  622.   5 10  1  0  0  0  0 
    623. 

  623.   5 11  1  0  0  0  0 
    624. 

  624.   5 12  1  0  0  0  0 
    625. 

  625.   6 13  1  0  0  0  0 
    626. 

  626.   7 14  1  0  0  0  0 
    627. 

  627.   7 15  1  0  0  0  0 
    628. 

  628.   8 16  1  0  0  0  0 
    629. 

  629.  10 17  1  0  0  0  0 
    630. 

  630.  11 18  1  0  0  0  0 
    631. 

  631.  17 19  1  0  0  0  0 
    632. 

  632.   7 13  1  0  0  0  0 
    633. 

  633.   9 10  1  0  0  0  0 
    634. 

  634.  14 16  2  0  0  0  0 
    635. 

  635.  18 19  1  0  0  0  0 
    636. 

  636.  16 20  1  0  0  0  0 
    637. 

  637.  20 21  2  0  0  0  0 
    638. 

  638.  19 22  1  0  0  0  0 
    639. 

  639.  22 23  1  0  0  0  0 
    640. 

  640.  23 24  1  0  0  0  0 
    641. 

  641.  23 25  2  0  0  0  0 
    642. 

  642. M  END
    643. 

  643. > <DatabaseID>
    644. 

  644. cpd:C15001
    645. 

  645. 

  646. > <cdk:Title>
    647. 

  647.  
    648. 

  648. 

  649. > <PeaksExplained>
    650. 

  650. 8
    651. 

  651. 

  652. > <cdk:Remark>
    653. 

  653.  
    654. 

  654. 

  655. > <Score>
    656. 

  656. 0.17975000000000002
    657. 

  657. 

  658. $$$$
    659. 

  659.  
    660. 

  660.   CDK     1007101112
    661. 

  661.  
    662. 

  662.  25 28  0  0  0  0  0  0  0  0999 V2000
    663. 

  663.    24.4575  -16.6328    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    664. 

  664.    23.2917  -15.9648    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    665. 

  665.    25.6297  -15.9526    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    666. 

  666.    24.4391  -18.0295    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    667. 

  667.    22.1318  -16.6450    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    668. 

  668.    23.2795  -14.6105    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    669. 

  669.    25.6356  -14.5984    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    670. 

  670.    27.9737  -15.9586    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    671. 

  671.    23.2977  -18.6489    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    672. 

  672.    22.1318  -17.9809    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    673. 

  673.    20.9901  -15.9891    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    674. 

  674.    22.1136  -15.0173    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    675. 

  675.    24.4515  -13.9304    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    676. 

  676.    26.8077  -13.9244    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    677. 

  677.    25.6355  -12.9863    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    678. 

  678.    27.9737  -14.6105    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    679. 

  679.    20.9718  -18.6550    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    680. 

  680.    19.8303  -16.6450    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    681. 

  681.    19.8303  -17.9809    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    682. 

  682.    18.5952  -18.6859    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    683. 

  683.    26.8147  -12.5300    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    684. 

  684.    28.1600  -13.5620    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    685. 

  685.    17.4066  -17.9917    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    686. 

  686.    16.2091  -18.6752    0.0000 C   0  0  0  0  0  4  0  0  0  0  0  0
    687. 

  687.    17.4136  -16.5901    0.0000 O   0  0  0  0  0  2  0  0  0  0  0  0
    688. 

  688.   1  2  1  0  0  0  0 
    689. 

  689.   1  3  1  0  0  0  0 
    690. 

  690.   1  4  1  0  0  0  0 
    691. 

  691.   2  5  1  0  0  0  0 
    692. 

  692.   2  6  1  0  0  0  0 
    693. 

  693.   3  7  1  0  0  0  0 
    694. 

  694.   3  8  1  0  0  0  0 
    695. 

  695.   4  9  2  0  0  0  0 
    696. 

  696.   5 10  1  0  0  0  0 
    697. 

  697.   5 11  1  0  0  0  0 
    698. 

  698.   5 12  1  0  0  0  0 
    699. 

  699.   6 13  1  0  0  0  0 
    700. 

  700.   7 14  1  0  0  0  0 
    701. 

  701.   7 15  1  0  0  0  0 
    702. 

  702.   8 16  1  0  0  0  0 
    703. 

  703.  10 17  2  0  0  0  0 
    704. 

  704.  11 18  1  0  0  0  0 
    705. 

  705.  17 19  1  0  0  0  0 
    706. 

  706.   7 13  1  0  0  0  0 
    707. 

  707.   9 10  1  0  0  0  0 
    708. 

  708.  14 16  1  0  0  0  0 
    709. 

  709.  18 19  1  0  0  0  0 
    710. 

  710.  19 20  1  0  0  0  0 
    711. 

  711.  14 21  1  0  0  0  0 
    712. 

  712.  14 22  1  0  0  0  0 
    713. 

  713.  20 23  1  0  0  0  0 
    714. 

  714.  23 24  1  0  0  0  0 
    715. 

  715.  23 25  2  0  0  0  0 
    716. 

  716. M  END
    717. 

  717. > <DatabaseID>
    718. 

  718. cpd:C14954
    719. 

  719. 

  720. > <cdk:Title>
    721. 

  721.  
    722. 

  722. 

  723. > <PeaksExplained>
    724. 

  724. 23
    725. 

  725. 

  726. > <cdk:Remark>
    727. 

  727.  
    728. 

  728. 

  729. > <Score>
    730. 

  730. 0.14775
    731. 

  731. 

  732. $$$$
    733.