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
|
RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
1.1843 0.6926 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 1.4214 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 0.7558 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -0.6381 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 -1.3686 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -0.6999 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 -1.5994 -0.0823 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1376 1.2137 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 2.5072 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 1.3242 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -1.1552 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -2.4537 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 1 1 0
1 8 1 0
2 9 1 0
3 10 1 0
4 11 1 0
5 12 1 0
M END
$$$$
|
