File: vendor839.sdf.expected.sdf

package info (click to toggle)
rdkit 202503.1-4
  • links: PTS, VCS
  • area: main
  • in suites: trixie
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 578; xml: 229; fortran: 183; sh: 105
file content (63 lines) | stat: -rw-r--r-- 1,674 bytes parent folder | download | duplicates (4)
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
63

     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.106200 0.250000 0.000000 0
M  V30 2 C -1.106200 1.887500 0.000000 0
M  V30 3 C -0.406100 0.654400 0.000000 0
M  V30 4 C -1.793500 0.654400 0.000000 0
M  V30 5 O -1.793500 1.479300 0.000000 0
M  V30 6 O -0.406100 1.479300 0.000000 0
M  V30 7 C -1.097900 -0.570800 0.000000 0
M  V30 8 C 1.018900 -1.837500 0.000000 0
M  V30 9 C 0.293600 -2.237300 0.000000 0
M  V30 10 C 1.031300 -1.012500 0.000000 0
M  V30 11 C -0.393700 -0.987300 0.000000 0
M  V30 12 C -0.518600 2.475000 0.000000 0
M  V30 13 C -0.406100 -1.812200 0.000000 0
M  V30 14 C 0.318800 -0.587400 0.000000 0
M  V30 15 O 0.281200 0.250000 0.000000 0
M  V30 16 O -2.481000 0.250000 0.000000 0
M  V30 17 Br 0.281200 -3.062300 0.000000 0
M  V30 18 O 1.718600 -2.262200 0.000000 0
M  V30 19 C -1.693700 2.475000 0.000000 0
M  V30 20 O 1.743800 -0.612300 0.000000 0
M  V30 21 C 0.064500 3.062300 0.000000 0
M  V30 22 C 0.064500 1.899900 0.000000 0
M  V30 23 C -1.106200 3.062300 0.000000 0
M  V30 24 C 1.756200 0.212700 0.000000 0
M  V30 25 C 2.481000 0.612600 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 3 1
M  V30 2 1 4 1
M  V30 3 2 7 1
M  V30 4 1 2 5
M  V30 5 1 12 2
M  V30 6 1 19 2
M  V30 7 1 2 6
M  V30 8 1 6 3
M  V30 9 2 15 3
M  V30 10 1 5 4
M  V30 11 2 16 4
M  V30 12 1 11 7
M  V30 13 2 8 10
M  V30 14 1 18 8
M  V30 15 1 9 8
M  V30 16 2 9 13
M  V30 17 1 17 9
M  V30 18 1 10 14
M  V30 19 1 20 10
M  V30 20 1 13 11
M  V30 21 2 14 11
M  V30 22 1 21 12
M  V30 23 1 22 12
M  V30 24 1 23 12
M  V30 25 1 24 20
M  V30 26 1 25 24
M  V30 END BOND
M  V30 END CTAB
M  END