File: ChiralTest.sdf

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • 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: 580; xml: 229; fortran: 183; sh: 105
file content (27 lines) | stat: -rw-r--r-- 638 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
23
24
25
26
27

     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.875336 0.093324 0.000000 0
M  V30 2 C -0.458333 -0.676693 0.000000 0
M  V30 3 Br -1.792003 0.093324 0.000000 0
M  V30 4 I -0.458333 -2.216727 0.000000 0
M  V30 5 C 0.787553 1.768496 0.000000 0
M  V30 6 C 0.626579 3.300060 0.000000 0
M  V30 7 C -0.780281 3.926435 0.000000 0
M  V30 8 C -0.458333 0.863307 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4 CFG=3
M  V30 4 2 5 6
M  V30 5 1 6 7
M  V30 6 1 5 8
M  V30 7 1 2 8
M  V30 END BOND
M  V30 END CTAB
M  END