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
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 1
M V30 BEGIN ATOM
M V30 1 O 2.099200 3.558900 0.000000 0
M V30 2 O -1.662100 0.150500 0.000000 0
M V30 3 N 1.063700 0.445200 0.000000 0
M V30 4 N 1.224700 -1.049800 0.000000 0
M V30 5 N 0.399800 1.751600 0.000000 0
M V30 6 N -1.218200 1.508700 0.000000 0
M V30 7 C 0.812200 -0.335300 0.000000 0
M V30 8 C -0.012600 -0.335300 0.000000 0
M V30 9 C 1.825500 1.393500 0.000000 0
M V30 10 C 0.399800 0.926600 0.000000 0
M V30 11 C -0.264000 0.445200 0.000000 0
M V30 12 C 1.655400 2.200800 0.000000 0
M V30 13 C 2.609600 1.137200 0.000000 0
M V30 14 C -0.425000 -1.049800 0.000000 0
M V30 15 C -0.012600 -1.764200 0.000000 0
M V30 16 C 0.812200 -1.764200 0.000000 0
M V30 17 C 2.269400 2.751700 0.000000 0
M V30 18 C 3.223600 1.688200 0.000000 0
M V30 19 C -1.048200 0.701500 0.000000 0
M V30 20 C 0.871200 2.457100 0.000000 0
M V30 21 C 2.779700 0.330000 0.000000 0
M V30 22 C 3.053500 2.495400 0.000000 0
M V30 23 C -0.425000 -2.478600 0.000000 0
M V30 24 C 1.224700 -2.478600 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 17
M V30 2 2 2 19
M V30 3 1 3 7
M V30 4 1 3 9
M V30 5 1 3 10
M V30 6 1 4 7
M V30 7 2 4 16
M V30 8 1 5 10
M V30 9 1 6 19
M V30 10 2 7 8
M V30 11 1 8 11
M V30 12 1 8 14
M V30 13 1 9 12
M V30 14 2 9 13
M V30 15 2 10 11
M V30 16 1 11 19
M V30 17 2 12 17
M V30 18 1 12 20
M V30 19 1 13 18
M V30 20 1 13 21
M V30 21 2 14 15
M V30 22 1 15 16
M V30 23 1 15 23
M V30 24 1 16 24
M V30 25 1 17 22
M V30 26 2 18 22
M V30 END BOND
M V30 END CTAB
M END
|
