File: ferrocene.mol

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 (38 lines) | stat: -rw-r--r-- 1,046 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
ferrocene
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -34.237900 13.261800 0.000000 0 CHG=-1
M  V30 2 C -35.057400 14.266900 0.000000 0
M  V30 3 C -37.855700 14.284400 0.000000 0
M  V30 4 C -38.759100 13.293300 0.000000 0
M  V30 5 C -36.552000 12.683200 0.000000 0
M  V30 6 C -34.152900 8.363300 0.000000 0 CHG=-1
M  V30 7 C -34.972400 9.368400 0.000000 0
M  V30 8 C -37.770600 9.385900 0.000000 0
M  V30 9 C -38.674100 8.394800 0.000000 0
M  V30 10 C -36.450300 7.767900 0.000000 0
M  V30 11 Fe -36.435100 10.904500 0.000000 0 CHG=2
M  V30 12 * -36.522400 13.604600 0.000000 0
M  V30 13 * -36.404100 8.656100 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 9 12 11 ENDPTS=(5 2 3 4 5 1) ATTACH=ALL
M  V30 2 1 1 5
M  V30 3 2 4 5
M  V30 4 1 4 3
M  V30 5 2 2 3
M  V30 6 1 1 2
M  V30 7 1 6 10
M  V30 8 2 9 10
M  V30 9 1 9 8
M  V30 10 2 7 8
M  V30 11 1 6 7
M  V30 12 9 13 11 ENDPTS=(5 7 8 9 10 6) ATTACH=ALL
M  V30 END BOND
M  V30 END CTAB
M  END
$$$$