File: dfca0e07572de29e2c7ef4d18e9c768f9826c2c3

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: 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 (50 lines) | stat: -rw-r--r-- 1,913 bytes parent folder | download | duplicates (6)
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

     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.7646    0.6326   -2.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    0.1972   -2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.0489   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    2.4220   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    3.2449   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    2.6915    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.5409    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.3174    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    0.7170    1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.4672    3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.4755   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.0028    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.6866   -0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -2.7554   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.2927   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.4515    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -0.9026    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.1042    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.5556    2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -1.2259   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -2.1111   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -2.6313   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 11  3  1  0
 22 15  1  0
M  END000