File: manycharges.mol

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • 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: 580; xml: 229; fortran: 183; sh: 105
file content (37 lines) | stat: -rw-r--r-- 1,514 bytes parent folder | download | duplicates (8)
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

  Marvin  09050806192D          

 14 16  0  0  0  0            999 V2000
   -0.4125    0.2652    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.1473    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.9723    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.3848    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2652    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3848    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.2652    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.3848    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.9723    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.1473    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1   7  -1   8  -1  11  -1  12  -1
M  CHG  2  13  -1  14  -1
M  END