File: rxn1.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 (39 lines) | stat: -rw-r--r-- 1,560 bytes parent folder | download | duplicates (13)
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
Reaction as molecule
     RDKit          2D

 18 16  0  0  0  0  0  0  0  0999 V2000
   -2.0042   -0.9333    0.0000 C   0  0  0  0  0  0  0  1  1  3  0  0
   -1.4340   -0.6042    0.0000 C   0  0  0  0  0  0  0  1  1  2  0  0
   -0.8639   -0.9333    0.0000 O   0  0  0  0  0  0  0  1  1  0  0  0
   -1.4340    0.0542    0.0000 O   0  0  0  0  0  0  0  1  1  1  0  0
   -2.0042   -1.5917    0.0000 N   0  0  0  0  0  0  0  1  1  4  0  0
    2.1792   -0.9042    0.0000 C   0  0  0  0  0  0  0  1  2  7  0  0
    2.7493   -0.5750    0.0000 C   0  0  0  0  0  0  0  1  2  6  0  0
    3.3194   -0.9042    0.0000 O   0  0  0  0  0  0  0  1  2  0  0  0
    2.7493    0.0833    0.0000 O   0  0  0  0  0  0  0  1  2  5  0  0
    2.1792   -1.5625    0.0000 N   0  0  0  0  0  0  0  1  2  8  0  0
    8.3875   -0.8083    0.0000 C   0  0  0  0  0  0  0  2  3  3  0  0
    8.3875   -1.4667    0.0000 N   0  0  0  0  0  0  0  2  3  4  0  0
    8.9579   -1.7958    0.0000 C   0  0  0  0  0  0  0  2  3  6  0  0
    9.5282   -1.4667    0.0000 C   0  0  0  0  0  0  0  2  3  7  0  0
    9.5282   -0.8083    0.0000 N   0  0  0  0  0  0  0  2  3  8  0  0
    8.9579   -0.4792    0.0000 C   0  0  0  0  0  0  0  2  3  2  0  0
    8.9579    0.1792    0.0000 O   0  0  0  0  0  0  0  2  3  1  0  0
    8.9579   -2.4542    0.0000 O   0  0  0  0  0  0  0  2  3  5  0  0
  1  2  1  0
  2  4  2  0
  2  3  1  0
  1  5  1  0
  6  7  1  0
  7  9  2  0
  7  8  1  0
  6 10  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 12  1  0
 16 17  2  0
 11 16  1  0
 13 18  2  0
M  END