Browse Source

add dataset monoterpenoides.

v0.1
jajupmochi 5 years ago
parent
commit
0cc89ae026
100 changed files with 4824 additions and 0 deletions
  1. +1
    -0
      .gitignore
  2. +26
    -0
      datasets/monoterpenoides/1.ct
  3. +79
    -0
      datasets/monoterpenoides/1.gxl
  4. +25
    -0
      datasets/monoterpenoides/10.ct
  5. +76
    -0
      datasets/monoterpenoides/10.gxl
  6. +25
    -0
      datasets/monoterpenoides/100.ct
  7. +76
    -0
      datasets/monoterpenoides/100.gxl
  8. +24
    -0
      datasets/monoterpenoides/101.ct
  9. +73
    -0
      datasets/monoterpenoides/101.gxl
  10. +24
    -0
      datasets/monoterpenoides/102.ct
  11. +73
    -0
      datasets/monoterpenoides/102.gxl
  12. +22
    -0
      datasets/monoterpenoides/103.ct
  13. +67
    -0
      datasets/monoterpenoides/103.gxl
  14. +23
    -0
      datasets/monoterpenoides/104.ct
  15. +70
    -0
      datasets/monoterpenoides/104.gxl
  16. +25
    -0
      datasets/monoterpenoides/105.ct
  17. +76
    -0
      datasets/monoterpenoides/105.gxl
  18. +25
    -0
      datasets/monoterpenoides/106.ct
  19. +76
    -0
      datasets/monoterpenoides/106.gxl
  20. +25
    -0
      datasets/monoterpenoides/107.ct
  21. +76
    -0
      datasets/monoterpenoides/107.gxl
  22. +25
    -0
      datasets/monoterpenoides/108.ct
  23. +76
    -0
      datasets/monoterpenoides/108.gxl
  24. +23
    -0
      datasets/monoterpenoides/109.ct
  25. +70
    -0
      datasets/monoterpenoides/109.gxl
  26. +25
    -0
      datasets/monoterpenoides/11.ct
  27. +76
    -0
      datasets/monoterpenoides/11.gxl
  28. +25
    -0
      datasets/monoterpenoides/110.ct
  29. +76
    -0
      datasets/monoterpenoides/110.gxl
  30. +25
    -0
      datasets/monoterpenoides/111.ct
  31. +76
    -0
      datasets/monoterpenoides/111.gxl
  32. +25
    -0
      datasets/monoterpenoides/112.ct
  33. +76
    -0
      datasets/monoterpenoides/112.gxl
  34. +26
    -0
      datasets/monoterpenoides/113.ct
  35. +79
    -0
      datasets/monoterpenoides/113.gxl
  36. +22
    -0
      datasets/monoterpenoides/114.ct
  37. +67
    -0
      datasets/monoterpenoides/114.gxl
  38. +22
    -0
      datasets/monoterpenoides/115.ct
  39. +67
    -0
      datasets/monoterpenoides/115.gxl
  40. +25
    -0
      datasets/monoterpenoides/116.ct
  41. +76
    -0
      datasets/monoterpenoides/116.gxl
  42. +27
    -0
      datasets/monoterpenoides/117.ct
  43. +82
    -0
      datasets/monoterpenoides/117.gxl
  44. +23
    -0
      datasets/monoterpenoides/118.ct
  45. +70
    -0
      datasets/monoterpenoides/118.gxl
  46. +23
    -0
      datasets/monoterpenoides/119.ct
  47. +70
    -0
      datasets/monoterpenoides/119.gxl
  48. +23
    -0
      datasets/monoterpenoides/12.ct
  49. +70
    -0
      datasets/monoterpenoides/12.gxl
  50. +25
    -0
      datasets/monoterpenoides/120.ct
  51. +76
    -0
      datasets/monoterpenoides/120.gxl
  52. +25
    -0
      datasets/monoterpenoides/121.ct
  53. +76
    -0
      datasets/monoterpenoides/121.gxl
  54. +23
    -0
      datasets/monoterpenoides/122.ct
  55. +70
    -0
      datasets/monoterpenoides/122.gxl
  56. +24
    -0
      datasets/monoterpenoides/123.ct
  57. +73
    -0
      datasets/monoterpenoides/123.gxl
  58. +24
    -0
      datasets/monoterpenoides/124.ct
  59. +73
    -0
      datasets/monoterpenoides/124.gxl
  60. +25
    -0
      datasets/monoterpenoides/125.ct
  61. +76
    -0
      datasets/monoterpenoides/125.gxl
  62. +25
    -0
      datasets/monoterpenoides/126.ct
  63. +76
    -0
      datasets/monoterpenoides/126.gxl
  64. +25
    -0
      datasets/monoterpenoides/127.ct
  65. +76
    -0
      datasets/monoterpenoides/127.gxl
  66. +24
    -0
      datasets/monoterpenoides/128.ct
  67. +73
    -0
      datasets/monoterpenoides/128.gxl
  68. +25
    -0
      datasets/monoterpenoides/129.ct
  69. +76
    -0
      datasets/monoterpenoides/129.gxl
  70. +25
    -0
      datasets/monoterpenoides/13.ct
  71. +76
    -0
      datasets/monoterpenoides/13.gxl
  72. +25
    -0
      datasets/monoterpenoides/130.ct
  73. +76
    -0
      datasets/monoterpenoides/130.gxl
  74. +25
    -0
      datasets/monoterpenoides/131.ct
  75. +76
    -0
      datasets/monoterpenoides/131.gxl
  76. +23
    -0
      datasets/monoterpenoides/132.ct
  77. +70
    -0
      datasets/monoterpenoides/132.gxl
  78. +21
    -0
      datasets/monoterpenoides/133.ct
  79. +64
    -0
      datasets/monoterpenoides/133.gxl
  80. +24
    -0
      datasets/monoterpenoides/134.ct
  81. +73
    -0
      datasets/monoterpenoides/134.gxl
  82. +25
    -0
      datasets/monoterpenoides/135.ct
  83. +76
    -0
      datasets/monoterpenoides/135.gxl
  84. +23
    -0
      datasets/monoterpenoides/136.ct
  85. +70
    -0
      datasets/monoterpenoides/136.gxl
  86. +23
    -0
      datasets/monoterpenoides/137.ct
  87. +70
    -0
      datasets/monoterpenoides/137.gxl
  88. +23
    -0
      datasets/monoterpenoides/138.ct
  89. +70
    -0
      datasets/monoterpenoides/138.gxl
  90. +23
    -0
      datasets/monoterpenoides/139.ct
  91. +70
    -0
      datasets/monoterpenoides/139.gxl
  92. +25
    -0
      datasets/monoterpenoides/14.ct
  93. +76
    -0
      datasets/monoterpenoides/14.gxl
  94. +23
    -0
      datasets/monoterpenoides/140.ct
  95. +70
    -0
      datasets/monoterpenoides/140.gxl
  96. +24
    -0
      datasets/monoterpenoides/141.ct
  97. +73
    -0
      datasets/monoterpenoides/141.gxl
  98. +26
    -0
      datasets/monoterpenoides/142.ct
  99. +79
    -0
      datasets/monoterpenoides/142.gxl
  100. +30
    -0
      datasets/monoterpenoides/143.ct

+ 1
- 0
.gitignore View File

@@ -13,6 +13,7 @@ datasets/*
!datasets/NCI1/
!datasets/NCI109/
!datasets/AIDS/
!datasets/monoterpenoides/
notebooks/results/*
notebooks/check_gm/*
notebooks/test_parallel/*


+ 26
- 0
datasets/monoterpenoides/1.ct View File

@@ -0,0 +1,26 @@

12 12
-5.0223 0.0320 0.0000 O
-5.7368 0.4445 0.0000 C
-5.7368 1.2695 0.0000 C
-4.3079 1.2695 0.0000 C
-4.3079 0.4445 0.0000 C
-3.5934 0.0320 0.0000 C
-3.5934 0.8570 0.0000 C
-2.8789 0.4445 0.0000 C
-6.4512 0.0320 0.0000 C
-7.1657 0.4445 0.0000 C
-6.4513 -0.7930 0.0000 C
-7.1657 -1.2055 0.0000 O
1 2 1 1
1 5 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
5 7 1 1
7 8 2 2
2 9 1 1
9 10 1 1
9 11 1 1
11 12 1 1

+ 79
- 0
datasets/monoterpenoides/1.gxl View File

@@ -0,0 +1,79 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="1.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_11" to="_12">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/10.ct View File

@@ -0,0 +1,25 @@

12 11
-5.5580 1.4732 0.0000 C
-4.8436 1.8857 0.0000 C
-4.1291 1.4732 0.0000 C
-4.8436 2.7107 0.0000 O
-5.5580 0.6482 0.0000 C
-4.1291 0.6482 0.0000 C
-4.8436 0.2357 0.0000 C
-4.8436 -0.5893 0.0000 C
-5.5580 -1.0018 0.0000 C
-4.1291 -1.0018 0.0000 C
-5.5581 2.2982 0.0000 C
-4.1291 -1.8268 0.0000 O
1 2 1 1
2 3 1 1
2 4 1 1
1 5 2 2
3 6 1 1
6 7 1 1
7 8 2 2
8 9 1 1
8 10 1 1
2 11 1 1
10 12 2 2

+ 76
- 0
datasets/monoterpenoides/10.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="10.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_10" to="_12">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/100.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.1159 5.2098 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 2 2
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
7 11 1 1

+ 76
- 0
datasets/monoterpenoides/100.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="100.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/101.ct View File

@@ -0,0 +1,24 @@

11 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.5448 4.3848 0.0000 C
-6.1159 4.3848 0.0000 O
-8.2593 2.3223 0.0000 C
-8.2593 1.4973 0.0000 C
-8.9738 2.7348 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 2 2
5 6 1 1
1 6 1 1
1 7 1 1
1 8 1 1
3 9 1 1
9 10 2 2
9 11 1 1

+ 73
- 0
datasets/monoterpenoides/101.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="101.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/102.ct View File

@@ -0,0 +1,24 @@

11 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8305 4.9206 0.0000 C
-8.2593 2.3223 0.0000 C
-8.2593 1.4973 0.0000 C
-8.9738 2.7348 0.0000 O
-8.9738 1.9098 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 2 2
5 6 1 1
1 6 2 2
1 7 1 1
3 8 1 1
8 9 1 1
8 10 1 1
8 11 1 1

+ 73
- 0
datasets/monoterpenoides/102.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="102.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 22
- 0
datasets/monoterpenoides/103.ct View File

@@ -0,0 +1,22 @@

10 10
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8305 4.9206 0.0000 C
-8.2593 2.3223 0.0000 C
-8.2593 1.4973 0.0000 C
-8.9291 2.8473 0.0000 C
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
8 9 2 2
8 10 1 1

+ 67
- 0
datasets/monoterpenoides/103.gxl View File

@@ -0,0 +1,67 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="103.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/104.ct View File

@@ -0,0 +1,23 @@

10 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 2 2
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1

+ 70
- 0
datasets/monoterpenoides/104.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="104.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/105.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.1159 5.2098 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 2 2
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
7 11 2 2

+ 76
- 0
datasets/monoterpenoides/105.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="105.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/106.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-5.4014 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 2 2
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
6 11 1 1

+ 76
- 0
datasets/monoterpenoides/106.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="106.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/107.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-5.4014 3.9723 0.0000 O
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
6 11 1 1

+ 76
- 0
datasets/monoterpenoides/107.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="107.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/108.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.0938 4.5518 0.0000 O
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-7.4138 4.5557 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 2 2
1 6 1 1
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
1 11 1 1

+ 76
- 0
datasets/monoterpenoides/108.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="108.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/109.ct View File

@@ -0,0 +1,23 @@

10 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 2 2
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1

+ 70
- 0
datasets/monoterpenoides/109.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="109.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/11.ct View File

@@ -0,0 +1,25 @@

12 11
-5.5580 1.4732 0.0000 C
-4.8436 1.8857 0.0000 C
-4.1291 1.4732 0.0000 C
-4.8436 2.7107 0.0000 O
-5.5580 0.6482 0.0000 C
-4.1291 0.6482 0.0000 C
-4.8436 0.2357 0.0000 C
-4.8436 -0.5893 0.0000 C
-5.5580 -1.0018 0.0000 C
-4.1291 -1.0018 0.0000 C
-5.5581 2.2982 0.0000 C
-3.4146 0.2357 0.0000 O
1 2 1 1
2 3 1 1
2 4 1 1
1 5 2 2
3 6 1 1
6 7 1 1
7 8 1 1
8 9 1 1
8 10 1 1
2 11 1 1
6 12 2 2

+ 76
- 0
datasets/monoterpenoides/11.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="11.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_12">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/110.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.1159 5.2098 0.0000 O
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
7 11 1 1

+ 76
- 0
datasets/monoterpenoides/110.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="110.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/111.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-5.4014 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
6 11 1 1

+ 76
- 0
datasets/monoterpenoides/111.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="111.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/112.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.0938 4.5518 0.0000 O
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-7.4138 4.5557 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
1 11 1 1

+ 76
- 0
datasets/monoterpenoides/112.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="112.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 26
- 0
datasets/monoterpenoides/113.ct View File

@@ -0,0 +1,26 @@

11 13
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.0938 4.5518 0.0000 O
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-7.4138 4.5557 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
4 8 1 1
8 9 1 1
8 10 1 1
1 11 1 1
6 7 1 1

+ 79
- 0
datasets/monoterpenoides/113.gxl View File

@@ -0,0 +1,79 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="113.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 22
- 0
datasets/monoterpenoides/114.ct View File

@@ -0,0 +1,22 @@

10 10
-8.4598 6.8295 0.0000 C
-9.1743 6.4170 0.0000 C
-9.1743 5.5920 0.0000 C
-8.4598 5.1794 0.0000 C
-7.7454 5.5920 0.0000 C
-7.7454 6.4170 0.0000 C
-8.4598 7.6545 0.0000 C
-9.8888 5.1795 0.0000 C
-9.8888 4.3545 0.0000 C
-10.6032 5.5920 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
8 9 1 1
8 10 1 1

+ 67
- 0
datasets/monoterpenoides/114.gxl View File

@@ -0,0 +1,67 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="114.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 22
- 0
datasets/monoterpenoides/115.ct View File

@@ -0,0 +1,22 @@

10 10
-8.4598 6.8295 0.0000 C
-9.1743 6.4170 0.0000 C
-9.1743 5.5920 0.0000 C
-8.4598 5.1794 0.0000 C
-7.7454 5.5920 0.0000 C
-7.7454 6.4170 0.0000 C
-8.4598 7.6545 0.0000 C
-9.8888 5.1795 0.0000 C
-9.8888 4.3545 0.0000 C
-10.6032 5.5920 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 2 2
5 6 1 1
1 6 1 1
1 7 1 1
3 8 1 1
8 9 2 2
8 10 1 1

+ 67
- 0
datasets/monoterpenoides/115.gxl View File

@@ -0,0 +1,67 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="115.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/116.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
6 11 2 2

+ 76
- 0
datasets/monoterpenoides/116.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="116.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 27
- 0
datasets/monoterpenoides/117.ct View File

@@ -0,0 +1,27 @@

12 13
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-5.8036 4.4402 0.0000 O
-5.4014 3.9723 0.0000 O
-7.6273 4.6293 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
6 11 1 1
1 12 1 1

+ 82
- 0
datasets/monoterpenoides/117.gxl View File

@@ -0,0 +1,82 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="117.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_12">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/118.ct View File

@@ -0,0 +1,23 @@

10 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1

+ 70
- 0
datasets/monoterpenoides/118.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="118.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/119.ct View File

@@ -0,0 +1,23 @@

10 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 2 2
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1

+ 70
- 0
datasets/monoterpenoides/119.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="119.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/12.ct View File

@@ -0,0 +1,23 @@

11 10
-5.5580 1.4732 0.0000 C
-4.8436 1.8857 0.0000 C
-4.1291 1.4732 0.0000 C
-4.8436 2.7107 0.0000 O
-5.5580 0.6482 0.0000 C
-4.1291 0.6482 0.0000 C
-4.8436 0.2357 0.0000 C
-4.8436 -0.5893 0.0000 C
-5.5580 -1.0018 0.0000 C
-4.1291 -1.0018 0.0000 C
-5.5581 2.2982 0.0000 C
1 2 1 1
2 3 1 1
2 4 1 1
1 5 2 2
3 6 1 1
6 7 2 2
7 8 1 1
8 9 1 1
8 10 2 2
2 11 1 1

+ 70
- 0
datasets/monoterpenoides/12.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="12.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/120.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 2.3223 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
5 11 1 1

+ 76
- 0
datasets/monoterpenoides/120.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="120.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/121.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 2.3223 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
5 11 2 2

+ 76
- 0
datasets/monoterpenoides/121.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="121.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/122.ct View File

@@ -0,0 +1,23 @@

10 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1

+ 70
- 0
datasets/monoterpenoides/122.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="122.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/123.ct View File

@@ -0,0 +1,24 @@

11 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 2.3223 0.0000 O
-8.2593 2.3223 0.0000 C
-8.2593 1.4973 0.0000 C
-8.9737 2.7348 0.0000 C
1 2 1 1
2 3 1 1
3 4 2 2
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
5 8 2 2
3 9 1 1
9 10 1 1
9 11 1 1

+ 73
- 0
datasets/monoterpenoides/123.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="123.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/124.ct View File

@@ -0,0 +1,24 @@

11 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 2.3223 0.0000 O
-8.2593 2.3223 0.0000 C
-8.2593 1.4973 0.0000 C
-8.9737 2.7348 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
1 7 1 1
5 8 2 2
3 9 1 1
9 10 2 2
9 11 1 1

+ 73
- 0
datasets/monoterpenoides/124.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="124.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/125.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 2.3223 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 2 2
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
5 11 1 1

+ 76
- 0
datasets/monoterpenoides/125.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="125.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/126.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-8.2593 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 2 2
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
2 11 1 1

+ 76
- 0
datasets/monoterpenoides/126.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="126.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/127.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-8.2593 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
2 11 1 1

+ 76
- 0
datasets/monoterpenoides/127.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="127.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/128.ct View File

@@ -0,0 +1,24 @@

11 11
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-8.2593 2.3223 0.0000 C
-8.2593 1.4973 0.0000 C
-8.9737 2.7348 0.0000 C
-5.4014 2.3223 0.0000 O
-6.8304 4.7973 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
7 8 1 1
7 9 1 1
5 10 1 1
1 11 1 1

+ 73
- 0
datasets/monoterpenoides/128.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="128.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/129.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-5.4014 2.3223 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 2 2
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
5 11 2 2

+ 76
- 0
datasets/monoterpenoides/129.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="129.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/13.ct View File

@@ -0,0 +1,25 @@

12 11
-5.5580 1.4732 0.0000 C
-4.8436 1.8857 0.0000 C
-4.1291 1.4732 0.0000 C
-4.8436 2.7107 0.0000 O
-5.5580 0.6482 0.0000 C
-4.1291 0.6482 0.0000 C
-4.8436 0.2357 0.0000 C
-4.8436 -0.5893 0.0000 C
-5.5580 -1.0018 0.0000 C
-4.1291 -1.0018 0.0000 O
-5.5581 2.2982 0.0000 C
-5.5581 -0.1768 0.0000 C
1 2 1 1
2 3 1 1
2 4 1 1
1 5 2 2
3 6 1 1
6 7 2 2
7 8 1 1
8 9 1 1
8 10 1 1
2 11 1 1
8 12 1 1

+ 76
- 0
datasets/monoterpenoides/13.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="13.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_12">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/130.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-8.2593 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 2 2
2 11 1 1

+ 76
- 0
datasets/monoterpenoides/130.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="130.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/131.ct View File

@@ -0,0 +1,25 @@

11 12
-6.8304 3.9723 0.0000 C
-7.5448 3.5598 0.0000 C
-7.5448 2.7348 0.0000 C
-6.8304 2.3223 0.0000 C
-6.1159 2.7348 0.0000 C
-6.1159 3.5598 0.0000 C
-7.6343 2.0545 0.0000 C
-8.4312 1.8409 0.0000 C
-7.6343 1.2295 0.0000 C
-6.8304 4.7973 0.0000 C
-8.2593 3.9723 0.0000 O
1 2 1 1
2 3 1 1
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
4 7 1 1
7 8 1 1
7 9 1 1
1 10 1 1
2 11 2 2

+ 76
- 0
datasets/monoterpenoides/131.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="131.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/132.ct View File

@@ -0,0 +1,23 @@

11 10
-11.2054 5.6250 0.0000 C
-10.4909 6.0375 0.0000 C
-9.7764 5.6250 0.0000 C
-9.0619 6.0375 0.0000 C
-9.0688 5.2329 0.0000 C
-10.4909 5.2125 0.0000 C
-8.3475 5.6250 0.0000 C
-9.0619 6.8625 0.0000 O
-7.6330 6.0375 0.0000 C
-6.9185 5.6250 0.0000 C
-7.6330 6.8625 0.0000 C
1 2 2 2
2 3 1 1
3 4 1 1
3 5 1 1
3 6 1 1
4 7 1 1
4 8 2 2
7 9 1 1
9 10 2 2
9 11 1 1

+ 70
- 0
datasets/monoterpenoides/132.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="132.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_7" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 21
- 0
datasets/monoterpenoides/133.ct View File

@@ -0,0 +1,21 @@

10 9
-11.2054 5.6250 0.0000 C
-10.4909 6.0375 0.0000 C
-9.7764 5.6250 0.0000 C
-9.0619 6.0375 0.0000 C
-9.0688 5.2329 0.0000 C
-10.4909 5.2125 0.0000 C
-8.3475 5.6250 0.0000 C
-7.6330 6.0375 0.0000 C
-6.9185 5.6250 0.0000 C
-7.6330 6.8625 0.0000 C
1 2 2 2
2 3 1 1
3 4 1 1
3 5 1 1
3 6 1 1
4 7 2 2
7 8 1 1
8 9 2 2
8 10 1 1

+ 64
- 0
datasets/monoterpenoides/133.gxl View File

@@ -0,0 +1,64 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="133.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_7">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/134.ct View File

@@ -0,0 +1,24 @@

11 11
-8.9286 6.6956 0.0000 C
-9.6430 6.2830 0.0000 C
-9.6430 5.4580 0.0000 C
-8.9286 5.0455 0.0000 C
-8.2141 5.4580 0.0000 C
-8.2141 6.2830 0.0000 C
-10.3575 5.0455 0.0000 C
-7.4996 5.0455 0.0000 C
-8.2141 4.6330 0.0000 C
-10.3575 6.6955 0.0000 C
-11.0720 6.2830 0.0000 O
1 2 1 1
2 3 2 2
3 4 1 1
4 5 1 1
5 6 1 1
1 6 1 1
3 7 1 1
5 8 1 1
5 9 1 1
2 10 1 1
10 11 2 2

+ 73
- 0
datasets/monoterpenoides/134.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="134.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_10" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/135.ct View File

@@ -0,0 +1,25 @@

12 11
-8.9286 6.6956 0.0000 C
-9.6430 6.2830 0.0000 C
-9.6430 5.4580 0.0000 C
-8.9286 5.0455 0.0000 C
-8.2141 6.2830 0.0000 C
-10.3575 6.6955 0.0000 C
-11.0720 6.2830 0.0000 O
-8.9286 7.5206 0.0000 C
-8.9286 4.2205 0.0000 C
-8.2141 3.8080 0.0000 O
-9.6430 3.8080 0.0000 C
-8.9286 3.3955 0.0000 C
1 2 1 1
2 3 1 1
3 4 2 2
1 5 1 1
2 6 1 1
6 7 1 1
1 8 2 2
4 9 1 1
9 10 1 1
9 11 1 1
9 12 1 1

+ 76
- 0
datasets/monoterpenoides/135.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="135.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_4" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_12">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/136.ct View File

@@ -0,0 +1,23 @@

11 10
-8.9286 6.6956 0.0000 C
-9.6430 6.2830 0.0000 C
-9.6430 5.4580 0.0000 C
-8.9286 5.0455 0.0000 C
-8.2141 6.2830 0.0000 C
-10.3575 6.6955 0.0000 C
-11.0720 6.2830 0.0000 O
-8.9286 7.5206 0.0000 C
-8.9286 4.2205 0.0000 C
-8.2141 3.8080 0.0000 C
-9.6430 3.8080 0.0000 C
1 2 1 1
2 3 1 1
3 4 1 1
1 5 1 1
2 6 1 1
6 7 1 1
1 8 2 2
4 9 2 2
9 10 1 1
9 11 1 1

+ 70
- 0
datasets/monoterpenoides/136.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="136.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_4" to="_9">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/137.ct View File

@@ -0,0 +1,23 @@

11 10
-10.4687 7.4554 0.0000 C
-9.7543 7.8679 0.0000 C
-9.0398 7.4554 0.0000 C
-8.3253 7.8679 0.0000 C
-7.6109 7.4554 0.0000 C
-9.7543 7.0429 0.0000 C
-8.3253 7.0429 0.0000 C
-6.8964 7.8679 0.0000 C
-6.1819 7.4554 0.0000 C
-6.8964 8.6929 0.0000 C
-8.3253 6.2179 0.0000 O
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
3 6 1 1
3 7 1 1
5 8 2 2
8 9 1 1
8 10 1 1
7 11 2 2

+ 70
- 0
datasets/monoterpenoides/137.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="137.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/138.ct View File

@@ -0,0 +1,23 @@

11 10
-10.4687 7.4554 0.0000 C
-9.7543 7.8679 0.0000 C
-9.0398 7.4554 0.0000 C
-8.3253 7.8679 0.0000 C
-7.6109 7.4554 0.0000 C
-9.7543 7.0429 0.0000 C
-8.3253 7.0429 0.0000 C
-6.8964 7.8679 0.0000 C
-6.1819 7.4554 0.0000 C
-6.8964 8.6929 0.0000 C
-8.3253 8.6929 0.0000 O
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
3 6 1 1
3 7 1 1
5 8 2 2
8 9 1 1
8 10 1 1
4 11 2 2

+ 70
- 0
datasets/monoterpenoides/138.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="138.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/139.ct View File

@@ -0,0 +1,23 @@

11 10
-10.4687 7.4554 0.0000 C
-9.7543 7.8679 0.0000 C
-9.0398 7.4554 0.0000 C
-8.3253 7.8679 0.0000 C
-7.6109 7.4554 0.0000 C
-9.7543 7.0429 0.0000 C
-8.3253 7.0429 0.0000 C
-6.8964 7.8679 0.0000 C
-6.1819 7.4554 0.0000 C
-6.8964 8.6929 0.0000 C
-8.3253 8.6929 0.0000 O
1 2 2 2
2 3 1 1
3 4 1 1
4 5 1 1
3 6 1 1
3 7 1 1
5 8 2 2
8 9 1 1
8 10 1 1
4 11 1 1

+ 70
- 0
datasets/monoterpenoides/139.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="139.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 25
- 0
datasets/monoterpenoides/14.ct View File

@@ -0,0 +1,25 @@

12 11
-5.5580 1.4732 0.0000 C
-4.8436 1.8857 0.0000 C
-4.1291 1.4732 0.0000 C
-4.8436 2.7107 0.0000 O
-5.5580 0.6482 0.0000 C
-4.1291 0.6482 0.0000 C
-4.8436 0.2357 0.0000 C
-4.8436 -0.5893 0.0000 C
-5.5580 -1.0018 0.0000 C
-5.5581 2.2982 0.0000 C
-4.1291 -1.0018 0.0000 C
-4.1291 -0.1768 0.0000 O
1 2 1 1
2 3 1 1
2 4 1 1
1 5 2 2
3 6 1 1
6 7 1 1
7 8 1 1
8 9 1 1
2 10 1 1
8 11 2 2
7 12 1 1

+ 76
- 0
datasets/monoterpenoides/14.gxl View File

@@ -0,0 +1,76 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="14.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_7" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_11">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_7" to="_12">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 23
- 0
datasets/monoterpenoides/140.ct View File

@@ -0,0 +1,23 @@

11 10
-10.4687 7.4554 0.0000 C
-9.7543 7.8679 0.0000 C
-9.0398 7.4554 0.0000 C
-8.3253 7.8679 0.0000 C
-7.6109 7.4554 0.0000 C
-9.7543 7.0429 0.0000 C
-8.3253 7.0429 0.0000 C
-6.8964 7.8679 0.0000 C
-6.1819 7.4554 0.0000 C
-6.8964 8.6929 0.0000 O
-6.1819 8.2804 0.0000 C
1 2 2 2
2 3 1 1
3 4 1 1
4 5 2 2
3 6 1 1
3 7 1 1
5 8 1 1
8 9 1 1
8 10 1 1
8 11 1 1

+ 70
- 0
datasets/monoterpenoides/140.gxl View File

@@ -0,0 +1,70 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="140.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_4" to="_5">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_3" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_5" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 24
- 0
datasets/monoterpenoides/141.ct View File

@@ -0,0 +1,24 @@

11 11
-7.9688 9.1964 0.0000 C
-8.5521 8.6131 0.0000 C
-7.3854 8.6131 0.0000 C
-8.6832 9.6089 0.0000 C
-7.2543 9.6089 0.0000 C
-8.9646 7.8986 0.0000 C
-9.7896 7.8986 0.0000 O
-6.9729 7.8986 0.0000 C
-6.1479 7.8986 0.0000 C
-5.7354 7.1841 0.0000 C
-5.7354 8.6131 0.0000 C
1 2 1 1
1 3 1 1
2 3 1 1
1 4 1 1
1 5 1 1
2 6 1 1
6 7 1 1
3 8 1 1
8 9 2 2
9 10 1 1
9 11 1 1

+ 73
- 0
datasets/monoterpenoides/141.gxl View File

@@ -0,0 +1,73 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="141.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
</graph>
</gxl>

+ 26
- 0
datasets/monoterpenoides/142.ct View File

@@ -0,0 +1,26 @@

12 12
-7.9688 9.1964 0.0000 C
-8.5521 8.6131 0.0000 C
-7.3854 8.6131 0.0000 C
-8.6832 9.6089 0.0000 C
-7.2543 9.6089 0.0000 C
-8.9646 7.8986 0.0000 C
-9.7896 7.8986 0.0000 O
-6.9729 7.8986 0.0000 C
-6.1479 7.8986 0.0000 C
-5.7354 7.1841 0.0000 C
-5.7354 8.6131 0.0000 C
-9.1781 7.1017 0.0000 O
1 2 1 1
1 3 1 1
2 3 1 1
1 4 1 1
1 5 1 1
2 6 1 1
6 7 1 1
3 8 1 1
8 9 2 2
9 10 1 1
9 11 1 1
6 12 2 2

+ 79
- 0
datasets/monoterpenoides/142.gxl View File

@@ -0,0 +1,79 @@
<?xml version="1.0"?>
<!DOCTYPE gxl SYSTEM "http://www.gupro.de/GXL/gxl-1.0.dtd">
<gxl>

<graph id="142.ct" edgeids="false" edgemode="undirected">
<node id="_1">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_2">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_3">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_4">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_5">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_6">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_7">
<attr name="chem"><int>8</int> </attr>
</node>
<node id="_8">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_9">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_10">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_11">
<attr name="chem"><int>6</int> </attr>
</node>
<node id="_12">
<attr name="chem"><int>8</int> </attr>
</node>
<edge from="_1" to="_2">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_3">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_4">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_1" to="_5">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_2" to="_6">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_7">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_3" to="_8">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_8" to="_9">
<attr name="valence"><int>2</int> </attr>
</edge>
<edge from="_9" to="_10">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_9" to="_11">
<attr name="valence"><int>1</int> </attr>
</edge>
<edge from="_6" to="_12">
<attr name="valence"><int>2</int> </attr>
</edge>
</graph>
</gxl>

+ 30
- 0
datasets/monoterpenoides/143.ct View File

@@ -0,0 +1,30 @@

14 14
-7.9688 9.1964 0.0000 C
-8.5521 8.6131 0.0000 C
-7.3854 8.6131 0.0000 C
-8.6832 9.6089 0.0000 C
-7.2543 9.6089 0.0000 C
-8.9646 7.8986 0.0000 C
-9.7896 7.8986 0.0000 O
-6.9729 7.8986 0.0000 C
-6.1479 7.8986 0.0000 C
-5.7354 7.1841 0.0000 C
-5.7354 8.6131 0.0000 C
-9.1781 7.1017 0.0000 O
-4.9104 7.1841 0.0000 O
-6.1479 6.4697 0.0000 O
1 2 1 1
1 3 1 1
2 3 1 1
1 4 1 1
1 5 1 1
2 6 1 1
6 7 1 1
3 8 1 1
8 9 2 2
9 10 1 1
9 11 1 1
6 12 2 2
10 13 2 2
10 14 1 1

Some files were not shown because too many files changed in this diff

Loading…
Cancel
Save