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
42
43
44
|
RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
3.3709 -0.4775 0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0231 -1.0195 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 0.1720 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 -0.3063 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2298 0.9287 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 0.5798 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 -0.1384 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 0.2414 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 0.0361 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -1.5221 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -1.6968 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 0.8040 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 0.7881 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 -0.9003 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -0.9393 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 1.4993 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 1.5878 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 1.5115 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 -0.0336 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -1.1150 -0.8754 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 7 1 0
1 8 1 0
1 9 1 0
2 10 1 0
2 11 1 0
3 12 1 0
3 13 1 0
4 14 1 0
4 15 1 0
5 16 1 0
5 17 1 0
6 18 1 0
6 19 1 0
7 20 1 0
M END
|
