-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathsdf_sample.sdf
46 lines (44 loc) · 1.72 KB
/
sdf_sample.sdf
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
sample
20 20 0 0 0 0 0 0 0 0999 V2000
-3.7054 -0.1908 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 0.4579 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 1.6715 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 -0.4619 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0663 -0.2106 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 1.0571 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 1.2244 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 0.1191 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 -1.1480 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 -1.3127 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2021 0.2381 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 0.4479 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 -1.1618 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -0.3196 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -1.4285 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 1.9413 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 2.2212 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9558 -2.0053 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -2.3139 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 1.1744 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
10 5 1 0
1 12 1 0
1 13 1 0
1 14 1 0
4 15 1 0
6 16 1 0
7 17 1 0
9 18 1 0
10 19 1 0
11 20 1 0
M END
$$$$