File: FalseAtropisomer.mrv.noReapply.expected.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 (47 lines) | stat: -rw-r--r-- 1,217 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

     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -14.187500 1.019167 0.000000 0
M  V30 2 C -15.521233 0.249167 0.000000 0
M  V30 3 C -15.521233 -1.291020 0.000000 0
M  V30 4 C -14.187500 -2.060833 0.000000 0
M  V30 5 C -12.853767 -1.291020 0.000000 0
M  V30 6 C -12.853767 0.249167 0.000000 0
M  V30 7 C -14.187500 2.559167 0.000000 0
M  V30 8 C -12.853767 3.329167 0.000000 0
M  V30 9 C -12.853767 4.869353 0.000000 0
M  V30 10 C -14.187500 5.639167 0.000000 0
M  V30 11 C -15.521233 4.869353 0.000000 0
M  V30 12 C -15.521233 3.329167 0.000000 0
M  V30 13 C -11.520094 2.559155 0.000000 0
M  V30 14 C -16.854906 2.559155 0.000000 0
M  V30 15 C -11.520094 1.019178 0.000000 0
M  V30 16 C -16.854906 1.019178 0.000000 0
M  V30 17 C -18.188592 0.249190 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 1 7
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 7 8
M  V30 13 2 7 12
M  V30 14 1 8 13
M  V30 15 1 12 14
M  V30 16 1 6 15
M  V30 17 1 2 16
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END