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
|
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 17 2 0 0
M V30 BEGIN ATOM
M V30 1 C 15.225000 -9.862500 0.000000 0
M V30 2 C 16.442041 -10.746733 0.000000 0
M V30 3 C 14.007959 -10.746733 0.000000 0
M V30 4 C 15.977165 -12.177408 0.000000 0
M V30 5 C 14.472835 -12.177408 0.000000 0
M V30 6 C 15.225000 -8.397244 0.000000 0
M V30 7 C 16.527900 -9.149444 0.000000 0
M V30 8 C 13.922200 -9.149444 0.000000 0
M V30 9 C 15.225000 -6.892944 0.000000 0
M V30 10 O 15.725000 -5.892944 0.000000 0
M V30 11 C 15.225000 -6.892944 0.000000 0
M V30 12 O 15.725000 -5.892944 0.000000 0
M V30 13 C 15.225000 -6.892944 0.000000 0
M V30 14 O 15.725000 -5.892944 0.000000 0
M V30 15 C 15.225000 -6.892944 0.000000 0
M V30 16 O 15.725000 -5.892944 0.000000 0
M V30 17 C 15.725000 -4.892944 0.000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 3 5
M V30 5 1 4 5
M V30 6 1 1 6
M V30 7 1 6 7
M V30 8 1 6 8
M V30 9 1 6 9
M V30 10 1 9 10
M V30 11 1 17 16
M V30 12 1 11 12
M V30 13 1 11 10
M V30 14 1 13 14
M V30 15 1 13 12
M V30 16 1 15 16
M V30 17 1 15 14
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(12 6 7 8 9 10 11 12 13 14 15 16 17) XBONDS=(1 6) -
M V30 LABEL=tBu
M V30 2 MUL 0 ATOMS=(8 9 10 11 12 13 14 15 16) XBONDS=(2 9 11) -
M V30 PATOMS=(2 9 10) MULT=4
M V30 END SGROUP
M V30 END CTAB
M END
|
