File: Issue3009836.3.mol

package info (click to toggle)
rdkit 201809.1%2Bdfsg-6
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 123,688 kB
  • sloc: cpp: 230,509; python: 70,501; java: 6,329; ansic: 5,427; sql: 1,899; yacc: 1,739; lex: 1,243; makefile: 445; xml: 229; fortran: 183; sh: 123; cs: 93
file content (71 lines) | stat: -rw-r--r-- 2,754 bytes parent folder | download | duplicates (8)
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
67
68
69
70
71

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -8.8587    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9646    0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    3.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -0.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763   -1.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 18  1  0
 16 17  1  0
 16 19  1  0
 20 21  1  0
 19 20  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 11 12  2  0
 11 25  1  0
 25 26  2  0
  6  7  1  0
  6 27  1  0
 28 29  1  0
 27 28  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 25  8  1  0
 22 13  1  0
M  END