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
0.1997 1.2435 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 0.9817 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6331 -0.2518 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -1.2233 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -0.9633 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 0.2707 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 0.5677 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 2.2016 -0.8331 H 0 0 0 0 0 1 0 0 0 0 0 0
-1.8741 1.7390 -0.7799 H 0 0 0 0 0 1 0 0 0 0 0 0
-2.7005 -0.4558 0.0369 H 0 0 0 0 0 1 0 0 0 0 0 0
-1.0904 -2.1833 0.7984 H 0 0 0 0 0 1 0 0 0 0 0 0
1.3376 -1.7276 0.7472 H 0 0 0 0 0 1 0 0 0 0 0 0
2.9241 -0.1992 0.2315 H 0 0 0 0 0 1 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
|
