File: v3k.crash1.mol

package info (click to toggle)
rdkit 201203-3
  • links: PTS, VCS
  • area: main
  • in suites: wheezy
  • size: 37,840 kB
  • sloc: cpp: 93,902; python: 51,897; java: 5,192; ansic: 3,497; xml: 2,499; sql: 1,641; yacc: 1,518; lex: 1,076; makefile: 325; fortran: 183; sh: 153; cs: 51
file content (31 lines) | stat: -rw-r--r-- 700 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
31

  -BINGO- 02151011022D

  0  0  0  0  0  0  0  0  0  0  0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.500000 0.866026 0.000000 0
M  V30 2 C 1.500000 0.866026 0.000000 0
M  V30 3 C 2.000000 0.000000 0.000000 0
M  V30 4 C 1.500000 -0.866025 0.000000 0
M  V30 5 C 0.500000 -0.866025 0.000000 0
M  V30 6 C 0.000000 0.000000 0.000000 0
M  V30 7 C -1.000000 -0.000000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 4 1 2
M  V30 2 4 2 3
M  V30 3 4 3 4
M  V30 4 4 4 5
M  V30 5 4 5 6
M  V30 6 4 6 1
M  V30 7 1 6 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/HILITE BONDS=(1 7)
M  V30 MDLV30/HILITE ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END