File: Sgroups_Mixture_False.mol

package info (click to toggle)
rdkit 202209.3-1
  • links: PTS, VCS
  • area: main
  • in suites: bookworm
  • size: 203,880 kB
  • sloc: cpp: 334,239; python: 80,247; ansic: 24,579; java: 7,667; sql: 2,123; yacc: 1,884; javascript: 1,358; lex: 1,260; makefile: 576; xml: 229; fortran: 183; cs: 181; sh: 101
file content (31 lines) | stat: -rw-r--r-- 1,295 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

  ACCLDraw04231812542D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.6460   -5.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -6.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -6.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039   -7.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468   -2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -5.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -3.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  STY  1   1 MIX
M  SLB  1   1   1
M  SAL   1 11   1   2   3   4   5   6   7   8   9  10  11
M  SDI   1  4    6.2858   -8.0514    6.2858   -1.6958
M  SDI   1  4   14.8316   -1.6958   14.8316   -8.0514
M  END