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
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 0.875336 0.093324 0.000000 0
M V30 2 C -0.458333 -0.676693 0.000000 0
M V30 3 Br -1.792003 0.093324 0.000000 0
M V30 4 I -0.458333 -2.216727 0.000000 0
M V30 5 C 0.787553 1.768496 0.000000 0
M V30 6 C 0.626579 3.300060 0.000000 0
M V30 7 C -0.780281 3.926435 0.000000 0
M V30 8 C -0.458333 0.863307 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 2 4 CFG=3
M V30 4 2 5 6
M V30 5 1 6 7
M V30 6 1 5 8
M V30 7 1 2 8
M V30 END BOND
M V30 END CTAB
M END
|
