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
|
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
0.8353 1.2104 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3465 1.4130 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 0.3629 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8041 -1.0229 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 -0.8745 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -0.2218 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 1.8834 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 2.4413 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 0.4651 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 0.5152 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -1.4453 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 -1.6812 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 -0.1786 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0824 -1.8785 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -0.3450 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 -0.6435 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 1 1 0
1 7 1 0
2 8 1 0
3 9 1 0
3 10 1 0
4 11 1 0
4 12 1 0
5 13 1 0
5 14 1 0
6 15 1 0
6 16 1 0
M END
|
