File: adjustqueryprops_MDLfivering_4.mol

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 (33 lines) | stat: -rw-r--r-- 708 bytes parent folder | download | duplicates (4)
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
32
33
Azulene
  Mrv2007 06162009042D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.0833 6.435 0 0
M  V30 2 C -0.1625 5.5298 0 0
M  V30 3 C 0.3133 4.0652 0 0
M  V30 4 C 1.8533 4.0652 0 0
M  V30 5 C 2.3292 5.5298 0 0
M  V30 6 C 1.0143 7.9734 0 0
M  V30 7 C 2.174 8.9866 0 0
M  V30 8 C 3.6893 8.7116 0 0
M  V30 9 C 4.419 7.3555 0 0
M  V30 10 C 3.8137 5.9394 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 1 5
M  V30 6 1 6 7
M  V30 7 1 8 9
M  V30 8 1 10 5
M  V30 9 2 1 6
M  V30 10 2 7 8
M  V30 11 2 9 10
M  V30 END BOND
M  V30 END CTAB
M  END