1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
RDKit 3D
8 7 0 0 0 0 0 0 0 0999 V2000
-0.7491 0.0327 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 -0.0313 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -0.3663 0.8454 H 0 0 0 0 0 1 0 0 0 0 0 0
-1.0255 1.0787 -0.2156 H 0 0 0 0 0 1 0 0 0 0 0 0
-1.0295 -0.5710 -0.9359 H 0 0 0 0 0 1 0 0 0 0 0 0
1.0400 -0.9983 0.2076 H 0 0 0 0 0 1 0 0 0 0 0 0
1.0437 0.5220 0.8715 H 0 0 0 0 0 1 0 0 0 0 0 0
1.1904 0.3335 -0.7702 H 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 4 1 0
1 5 1 0
2 6 1 0
2 7 1 0
2 8 1 0
M CHG 1 2 1
M END
|
