File: Issue2951221.1.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 (29 lines) | stat: -rw-r--r-- 1,076 bytes parent folder | download | duplicates (10)
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
untitled
     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.6686    0.7271    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.7467   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.7746    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    2.8497   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    0.7822    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.2752    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    0.9204    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.1279   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.4818    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.6228   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    3.1691   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    3.9041   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  2  3  1  0
  2  4  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
M  END