blob: 66a8aac8ade90f3b42befc42be89cdfc31f895db (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
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
|
