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
38
39
40
41
|
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
0.0738 -1.4331 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 -0.2985 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 1.2126 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 1.3088 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 0.3011 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -1.0917 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 -1.2106 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -2.3367 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 -0.6642 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 -0.2384 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 1.7289 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 1.2198 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 2.2250 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 0.8785 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8852 -0.0066 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 0.8577 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 -0.7858 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 -1.6668 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
1 8 1 0
2 9 1 0
2 10 1 0
3 11 1 0
3 12 1 0
4 13 1 0
4 14 1 0
5 15 1 0
5 16 1 0
6 17 1 0
6 18 1 0
M END
|
