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
|
$RXN
Mrv1805 071301181400
2 1
$MOL
Mrv1805 07131814002D
3 2 1 0 0 0 999 V2000
2.0546 0.6489 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
0.6473 0.0223 0.0000 L 0 0 0 0 0 0 0 0 0 3 0 0
2 1 1 0 0 0 0
3 2 7 0 0 0 0
3 F 2 6 7
M ALS 3 2 F C N
M END
$MOL
Mrv1805 07131814002D
2 1 0 0 0 0 999 V2000
4.8875 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
4.0625 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
2 1 1 0 0 0 0
M END
$MOL
Mrv1805 07131814002D
4 3 1 0 0 0 999 V2000
12.1057 0.3043 0.0000 L 0 0 0 0 0 0 0 0 0 3 0 0
11.2807 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
10.8682 1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0
10.0432 1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
1 2 7 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
1 F 2 6 7
M ALS 1 3 F H C N
M END
|
