File: testRXNChirality3.sdf

package info (click to toggle)
rdkit 202503.6-4
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 222,000 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: 581; xml: 229; fortran: 183; sh: 121
file content (22 lines) | stat: -rw-r--r-- 889 bytes parent folder | download | duplicates (6)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
"
  Mrv0541 12291411382D          

  9  8  0  0  1  0            999 V2000
    3.1821    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.8966    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  1  0  0
    3.8966   -0.6187    0.0000 F   0  0  0  0  0  0  0  0  0  2  0  0
    4.6111    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3256    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  5  0  0
    6.0400    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  7  0  0
    6.7545    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  8  0  0
    7.4690    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  9  0  0
    6.7545   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0 10  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
M  END