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
45
46
47
|
$RXN
Marvin 081001161950
1 1
$MOL
Mrv1532 08101619502D
8 7 0 0 0 0 999 V2000
-15.9153 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2009 3.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4865 3.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.2009 4.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6299 3.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3443 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7719 3.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0575 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 7 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
M END
$MOL
Mrv1532 08101619502D
8 7 0 0 0 0 999 V2000
-5.0519 3.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 3.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7664 3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4808 3.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 3.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 7 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
M END
|
