File: grignard_2.mol

package info (click to toggle)
rdkit 202503.6-2
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 222,024 kB
  • sloc: cpp: 411,111; python: 78,482; ansic: 26,181; java: 8,285; javascript: 4,404; sql: 2,393; yacc: 1,626; lex: 1,267; cs: 1,090; makefile: 580; xml: 229; fortran: 183; sh: 121
file content (28 lines) | stat: -rw-r--r-- 677 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

     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.714471 -0.825000 0.000000 0
M  V30 2 C -1.428942 -0.412500 0.000000 0
M  V30 3 C -1.428942 0.412500 0.000000 0
M  V30 4 C -0.714471 0.825000 0.000000 0
M  V30 5 C -0.000000 0.412500 0.000000 0
M  V30 6 C -0.000000 -0.412500 0.000000 0 CHG=-1
M  V30 7 Mg 0.714471 -0.825000 0.000000 0 CHG=2 VAL=2
M  V30 8 Cl 1.428942 -0.412500 0.000000 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 1 6
M  V30 7 9 6 7
M  V30 8 9 8 7
M  V30 END BOND
M  V30 END CTAB
M  END