diff options
Diffstat (limited to 'java/resources/aspirin3D.mol')
| -rw-r--r-- | java/resources/aspirin3D.mol | 47 |
1 files changed, 0 insertions, 47 deletions
diff --git a/java/resources/aspirin3D.mol b/java/resources/aspirin3D.mol deleted file mode 100644 index 66a8aac..0000000 --- a/java/resources/aspirin3D.mol +++ /dev/null @@ -1,47 +0,0 @@ -aspirin 3D protonated
- -ISIS- 3D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 21 21 0 0 0 0 0 0 0 0 1 V2000
- 13.2411 -8.3767 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4259 -7.8858 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6397 -8.2768 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6728 -9.1591 2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4852 -9.6491 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2713 -9.2586 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8926 -7.7529 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8735 -9.5331 2.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.0820 -10.7713 3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1882 -11.5873 3.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4268 -11.1240 3.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7851 -8.6019 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1307 -6.5673 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3651 -8.0948 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4050 -7.2491 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5043 -10.2854 3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4167 -9.6134 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.3654 -11.1079 4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1090 -10.4583 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6945 -12.0388 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6379 -8.2465 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 1 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 4 1 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 2 0 0 0 0
- 11 9 1 0 0 0 0
- 12 7 1 0 0 0 0
- 13 7 2 0 0 0 0
- 14 1 1 0 0 0 0
- 15 2 1 0 0 0 0
- 16 5 1 0 0 0 0
- 17 6 1 0 0 0 0
- 18 11 1 0 0 0 0
- 19 11 1 0 0 0 0
- 20 11 1 0 0 0 0
- 21 12 1 0 0 0 0
-M END
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