File: m_with_enh_stereo.sdf

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 (66 lines) | stat: -rw-r--r-- 1,714 bytes parent folder | download | duplicates (3)
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
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66

     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.414605 -6.052405 0.000000 0
M  V30 2 C 6.201079 -6.934083 0.000000 0
M  V30 3 N 4.830761 -6.323978 0.000000 0
M  V30 4 C 4.673969 -4.832195 0.000000 0
M  V30 5 C 3.303650 -4.222090 0.000000 0
M  V30 6 C 2.004612 -4.972090 0.000000 0
M  V30 7 C 0.889895 -3.968394 0.000000 0
M  V30 8 C 1.500000 -2.598076 0.000000 0
M  V30 9 C 0.750000 -1.299038 0.000000 0
M  V30 10 C 1.500000 0.000000 0.000000 0
M  V30 11 C 0.750000 1.299038 0.000000 0
M  V30 12 C -0.750000 1.299038 0.000000 0
M  V30 13 C -1.500000 0.000000 0.000000 0
M  V30 14 C -0.750000 -1.299038 0.000000 0
M  V30 15 O 2.991783 -2.754869 0.000000 0
M  V30 16 N 6.357872 -8.425866 0.000000 0
M  V30 17 C 7.728190 -9.035971 0.000000 0
M  V30 18 C 9.027228 -8.285971 0.000000 0
M  V30 19 O 10.141946 -9.289667 0.000000 0
M  V30 20 C 9.531841 -10.659985 0.000000 0
M  V30 21 C 8.040058 -10.503192 0.000000 0
M  V30 22 O 7.036362 -11.617910 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 5 4 CFG=3
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 8 7 CFG=3
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 8 15
M  V30 15 1 2 16
M  V30 16 1 17 16 CFG=3
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22 CFG=3
M  V30 22 1 15 5
M  V30 23 1 21 17
M  V30 24 1 14 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(2 5 8)
M  V30 MDLV30/STERAC2 ATOMS=(2 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <_CXSMILES_Data>  (1) 
|&1:4,7,&2:16,20|

$$$$