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
|
RDKit 3D
13 13 0 0 0 0 0 0 0 0999 V2000
0.2208 -1.3269 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -1.0998 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 0.2061 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 1.2845 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 1.0593 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 -0.2474 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -0.5140 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -2.3410 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -1.9403 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 0.3831 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 2.3007 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 1.9070 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 0.3287 -1.2660 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
7 13 1 0
M END
|
