pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
master
rdkit/Code/GraphMol/test_data/Issue3525076.sdf
Greg Landrum 0085012701 fix and test issue 3525076
2012-05-10 05:35:20 +00:00

236 lines
9.8 KiB
Plaintext
Raw Permalink Blame History

CDK 10/22/10,14:56
99131 0 0 0 0 0 0 0 0999 V2000
6.9500 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5417 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3667 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3167 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9625 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3500 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1167 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9167 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2417 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0500 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2750 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8500 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0917 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4917 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0917 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9625 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4000 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8917 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5625 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9042 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4000 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0417 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0375 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8917 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5500 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2750 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8792 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0292 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8875 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5625 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1667 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -6.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -7.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0250 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8000 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1292 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4667 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -8.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 -7.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6417 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5625 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 -8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7042 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9875 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6125 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 -7.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5042 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1750 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 1 1 0 0 0 0
5 13 1 0 0 0 0
6 22 1 0 0 0 0
7 4 2 0 0 0 0
8 1 1 0 0 0 0
9 3 1 0 0 0 0
10 3 1 0 0 0 0
11 7 1 0 0 0 0
12 7 1 0 0 0 0
13 23 2 0 0 0 0
14 39 1 0 0 0 0
15 4 1 0 0 0 0
16 8 2 0 0 0 0
17 19 2 0 0 0 0
18 16 1 0 0 0 0
19 8 1 0 0 0 0
20 17 1 0 0 0 0
21 5 1 0 0 0 0
22 35 1 0 0 0 0
23 20 1 0 0 0 0
24 17 1 0 0 0 0
25 16 1 0 0 0 0
26 18 1 0 0 0 0
27 50 1 0 0 0 0
28 47 1 0 0 0 0
29 38 1 0 0 0 0
30 26 2 0 0 0 0
31 36 1 0 0 0 0
32 14 2 0 0 0 0
33 36 1 0 0 0 0
34 27 2 0 0 0 0
35 24 1 0 0 0 0
36 15 1 0 0 0 0
37 21 1 0 0 0 0
38 45 2 0 0 0 0
39 30 1 0 0 0 0
40 25 1 0 0 0 0
41 9 1 0 0 0 0
42 10 1 0 0 0 0
43 11 1 0 0 0 0
44 12 1 0 0 0 0
45 33 1 0 0 0 0
46 31 1 0 0 0 0
47 46 2 0 0 0 0
48 56 2 0 0 0 0
49 57 2 0 0 0 0
50 51 1 0 0 0 0
51 44 2 0 0 0 0
52 53 1 0 0 0 0
53 40 2 0 0 0 0
54 43 2 0 0 0 0
55 41 2 0 0 0 0
56 61 1 0 0 0 0
57 60 1 0 0 0 0
58 54 1 0 0 0 0
59 42 2 0 0 0 0
60 55 1 0 0 0 0
61 59 1 0 0 0 0
62 2 1 0 0 0 0
63 2 1 0 0 0 0
65 64 1 0 0 0 0
6 65 1 0 0 0 0
5 66 1 0 0 0 0
67 62 2 0 0 0 0
68 63 2 0 0 0 0
69 73 1 0 0 0 0
70 62 1 0 0 0 0
71 63 1 0 0 0 0
72 64 1 0 0 0 0
73 85 1 0 0 0 0
74 87 1 0 0 0 0
75 86 1 0 0 0 0
76 90 1 0 0 0 0
77 97 1 0 0 0 0
78 95 1 0 0 0 0
79 93 1 0 0 0 0
80 89 1 0 0 0 0
81 82 1 0 0 0 0
82 72 1 0 0 0 0
83 71 1 0 0 0 0
84 70 1 0 0 0 0
85 80 1 0 0 0 0
86 91 1 0 0 0 0
87 88 1 0 0 0 0
88 79 1 0 0 0 0
89 96 1 0 0 0 0
90 83 1 0 0 0 0
91 78 1 0 0 0 0
92 76 1 0 0 0 0
93 92 1 0 0 0 0
94 77 1 0 0 0 0
95 94 1 0 0 0 0
96 81 1 0 0 0 0
97 84 1 0 0 0 0
98 74 1 0 0 0 0
99 75 1 0 0 0 0
2 3 1 0 0 0 0
19 15 1 0 0 0 0
25 10 2 0 0 0 0
11 9 2 0 0 0 0
41 42 1 0 0 0 0
24 18 2 0 0 0 0
26 40 1 0 0 0 0
20 33 2 0 0 0 0
31 12 2 0 0 0 0
44 43 1 0 0 0 0
53 59 1 0 0 0 0
54 55 1 0 0 0 0
23 35 1 0 0 0 0
22 30 1 0 0 0 0
45 46 1 0 0 0 0
47 51 1 0 0 0 0
60 61 2 0 0 0 0
39 52 2 0 0 0 0
38 13 1 0 0 0 0
50 58 2 0 0 0 0
58 57 1 0 0 0 0
56 52 1 0 0 0 0
5 6 1 0 0 0 0
6 14 1 0 0 0 0
21 29 1 0 0 0 0
29 28 2 0 0 0 0
28 27 1 0 0 0 0
32 48 1 0 0 0 0
34 49 1 0 0 0 0
48 49 1 0 0 0 0
66 64 1 0 0 0 0
37 32 1 0 0 0 0
37 34 1 0 0 0 0
M END
Reference in New Issue View Git Blame Copy Permalink