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
|
example
-ISIS- 10171405052D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 15 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.4292 -1.1916 0 0 CFG=3
M V30 2 C 7.0125 -0.6042 0 0
M V30 3 N 6.4292 -0.0250999 0 0
M V30 4 C 5.8416 -0.6042 0 0
M V30 5 C 5.8416 -1.7708 0 0
M V30 6 N 6.4292 -2.3584 0 0 CFG=3
M V30 7 C 7.0125 -1.7708 0 0
M V30 8 O 5.7166 -3.5875 0 0
M V30 9 C 5.7166 -4.4125 0 0 CFG=3
M V30 10 C 4.8875 -4.4125 0 0
M V30 11 C 6.5376 -4.4166 0 0
M V30 12 C 5.7166 -5.2376 0 0
M V30 13 C 6.4292 -3.175 0 0
M V30 14 O 7.1375 -3.5875 0 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 1 4 1
M V30 5 1 1 5
M V30 6 1 5 6
M V30 7 1 6 7
M V30 8 1 7 1
M V30 9 1 6 13
M V30 10 1 8 9
M V30 11 1 9 10
M V30 12 1 9 11
M V30 13 1 9 12
M V30 14 2 13 14
M V30 15 1 8 13
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(7 8 9 10 11 12 13 14) XBONDS=(1 9) BRKXYZ=(9 6.24 -2.9 0 -
M V30 6.24 -2.9 0 0 0 0) CSTATE=(4 9 0 0.82 0) LABEL=Boc
M V30 END SGROUP
M V30 END CTAB
M END
|
