Skip to content

Commit

Permalink
Bucky ball test molecule
Browse files Browse the repository at this point in the history
  • Loading branch information
@egonw
mark_rynbeek authored and egonw committed Dec 23, 2009
1 parent c3c9110 commit 0724464
Showing 1 changed file with 155 additions and 0 deletions.
155 changes: 155 additions & 0 deletions src/test/data/mdl/buckyball.mol
View file
@@ -0,0 +1,155 @@

Marvin 03120912472D

60 90 0 0 0 0 999 V2000
0.1975 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 -0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0705 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 -1.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 -1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 -1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 -2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 -2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -2.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -3.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -3.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -2.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -2.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 -2.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 -2.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 -3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 -3.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 -4.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -3.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 -3.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 -4.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -4.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 -4.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -3.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 -3.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 -3.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -4.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 5 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 10 1 0 0 0 0
6 1 1 0 0 0 0
7 6 2 0 0 0 0
8 19 1 0 0 0 0
9 1 1 0 0 0 0
10 23 2 0 0 0 0
11 4 1 0 0 0 0
12 13 2 0 0 0 0
13 8 1 0 0 0 0
14 7 1 0 0 0 0
15 3 1 0 0 0 0
16 7 1 0 0 0 0
17 6 1 0 0 0 0
18 24 1 0 0 0 0
19 17 1 0 0 0 0
20 4 1 0 0 0 0
21 25 1 0 0 0 0
22 21 1 0 0 0 0
23 9 1 0 0 0 0
24 21 2 0 0 0 0
25 9 2 0 0 0 0
26 33 1 0 0 0 0
27 26 2 0 0 0 0
28 30 2 0 0 0 0
29 19 1 0 0 0 0
30 20 1 0 0 0 0
31 34 1 0 0 0 0
32 22 2 0 0 0 0
33 25 1 0 0 0 0
34 18 1 0 0 0 0
35 29 1 0 0 0 0
36 11 1 0 0 0 0
37 16 1 0 0 0 0
38 14 1 0 0 0 0
39 15 1 0 0 0 0
40 12 1 0 0 0 0
41 32 1 0 0 0 0
42 27 1 0 0 0 0
43 41 1 0 0 0 0
44 28 1 0 0 0 0
45 35 2 0 0 0 0
46 36 2 0 0 0 0
47 44 1 0 0 0 0
48 46 1 0 0 0 0
49 45 1 0 0 0 0
50 51 1 0 0 0 0
51 43 2 0 0 0 0
52 38 2 0 0 0 0
53 37 2 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 2 0 0 0 0
57 47 2 0 0 0 0
58 52 1 0 0 0 0
59 48 1 0 0 0 0
60 59 2 0 0 0 0
23 17 1 0 0 0 0
33 20 1 0 0 0 0
14 11 2 0 0 0 0
30 36 1 0 0 0 0
22 26 1 0 0 0 0
24 10 1 0 0 0 0
29 16 2 0 0 0 0
5 8 2 0 0 0 0
37 38 1 0 0 0 0
27 28 1 0 0 0 0
18 2 1 0 0 0 0
13 35 1 0 0 0 0
45 53 1 0 0 0 0
52 46 1 0 0 0 0
44 48 2 0 0 0 0
41 42 2 0 0 0 0
34 32 1 0 0 0 0
3 12 1 0 0 0 0
54 58 2 0 0 0 0
42 47 1 0 0 0 0
59 58 1 0 0 0 0
15 31 2 0 0 0 0
31 43 1 0 0 0 0
40 49 2 0 0 0 0
40 39 1 0 0 0 0
49 55 1 0 0 0 0
51 57 1 0 0 0 0
57 60 1 0 0 0 0
56 60 1 0 0 0 0
50 56 1 0 0 0 0
50 39 2 0 0 0 0
M END

0 comments on commit 0724464

Please sign in to comment.