File: nonProprietary.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 (48 lines) | stat: -rw-r--r-- 1,858 bytes parent folder | download | duplicates (2)
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
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48

  MJ221900                      

 17 16  0  0  0  0  0  0  0  0999 V2000
   -7.0052   -0.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    0.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    0.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 16  2  1  0  0  0  0
 10 11  1  0  0  0  0
  1 13  1  0  0  0  0
  6  5  1  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  STY  2   1 MUL   2 SRU
M  SAL   1 10   2   3   4   5  12  13  14  15  16  17
M  SPA   1  5  13  14  15  16  17
M  SMT   1 2
M  SBL   1  2   10  11
M  SCN  1   2 HT 
M  SAL   2  4   6   7   8   9
M  SMT   2 1
M  SBL   2  2  11   7
M  END