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
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -9.458300 1.935800 0.000000 0
M V30 2 C -10.792100 1.165800 0.000000 0
M V30 3 C -10.792100 -0.374400 0.000000 0
M V30 4 C -9.458300 -1.144200 0.000000 0
M V30 5 C -8.124600 -0.374400 0.000000 0
M V30 6 C -8.124600 1.165800 0.000000 0
M V30 7 C -9.458300 3.475800 0.000000 0
M V30 8 O -12.125700 -1.144400 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 3 4
M V30 3 1 4 5
M V30 4 1 5 6
M V30 5 2 3 8
M V30 6 1 1 2
M V30 7 1 1 6
M V30 8 1 1 7 CFG=3
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 1)
M V30 END COLLECTION
M V30 END CTAB
M END
|
