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
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.481000 0.612600 0.000000 0
M V30 2 C 1.756200 0.212700 0.000000 0
M V30 3 O 1.743800 -0.612300 0.000000 0
M V30 4 C 1.031300 -1.012500 0.000000 0
M V30 5 C 0.318800 -0.587400 0.000000 0
M V30 6 C -0.393700 -0.987300 0.000000 0
M V30 7 C -1.097900 -0.570800 0.000000 0
M V30 8 C -1.106200 0.250000 0.000000 0
M V30 9 C -0.406100 0.654400 0.000000 0
M V30 10 O 0.281200 0.250000 0.000000 0
M V30 11 O -0.406100 1.479300 0.000000 0
M V30 12 C -1.106200 1.887500 0.000000 0
M V30 13 C -1.693700 2.475000 0.000000 0
M V30 14 C -0.518600 2.475000 0.000000 0
M V30 15 C 0.064500 3.062300 0.000000 0
M V30 16 C 0.064500 1.899900 0.000000 0
M V30 17 C -1.106200 3.062300 0.000000 0
M V30 18 O -1.793500 1.479300 0.000000 0
M V30 19 C -1.793500 0.654400 0.000000 0
M V30 20 O -2.481000 0.250000 0.000000 0
M V30 21 C -0.406100 -1.812200 0.000000 0
M V30 22 C 0.293600 -2.237300 0.000000 0
M V30 23 Br 0.281200 -3.062300 0.000000 0
M V30 24 C 1.018900 -1.837500 0.000000 0
M V30 25 O 1.718600 -2.262200 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 8 9
M V30 9 2 9 10
M V30 10 1 9 11
M V30 11 1 11 12
M V30 12 1 12 13
M V30 13 1 12 14
M V30 14 1 14 15
M V30 15 1 14 16
M V30 16 1 14 17
M V30 17 1 12 18
M V30 18 1 18 19
M V30 19 2 19 20
M V30 20 2 6 21
M V30 21 1 21 22
M V30 22 1 22 23
M V30 23 2 22 24
M V30 24 1 24 25
M V30 25 1 24 4
M V30 26 1 19 8
M V30 END BOND
M V30 END CTAB
M END
|
