File: cyclobutadiene.mol

package info (click to toggle)
rdkit 202009.4-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 129,624 kB
  • sloc: cpp: 288,030; python: 75,571; java: 6,999; ansic: 5,481; sql: 1,968; yacc: 1,842; lex: 1,254; makefile: 572; javascript: 461; xml: 229; fortran: 183; sh: 134; cs: 93
file content (22 lines) | stat: -rw-r--r-- 737 bytes parent folder | download | duplicates (19)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22



  8  8  0  0  0  0  0  0  0  0999 V2000
    0.7573    0.6502   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -0.7253    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.5977   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.6728    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.1713    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.3019   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.1166   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.2510    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
M  END