File: chi3d_r1_bad.mol

package info (click to toggle)
rdkit 201809.1%2Bdfsg-6
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 123,688 kB
  • sloc: cpp: 230,509; python: 70,501; java: 6,329; ansic: 5,427; sql: 1,899; yacc: 1,739; lex: 1,243; makefile: 445; xml: 229; fortran: 183; sh: 123; cs: 93
file content (14 lines) | stat: -rw-r--r-- 560 bytes parent folder | download | duplicates (8) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
 
Bond wedging does not match 3D structure
  Marvin  05260815413D          

  5  4  0  0  1  0            999 V2000
    1.5392    0.0007    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.0013   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    0.8264   -1.4317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.8109   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.6428    1.1128 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
M  END