File: clash.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 (30 lines) | stat: -rw-r--r-- 1,208 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

  Mrv0541 02081506532D          

 12 13  0  0  0  0            999 V2000
   -2.3645    2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END