File: Issue3549146.mol

package info (click to toggle)
rdkit 202009.4-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 129,624 kB
  • sloc: cpp: 288,030; python: 75,571; java: 6,999; ansic: 5,481; sql: 1,968; yacc: 1,842; lex: 1,254; makefile: 572; javascript: 461; xml: 229; fortran: 183; sh: 134; cs: 93
file content (39 lines) | stat: -rw-r--r-- 1,571 bytes parent folder | download | duplicates (9)
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

  -ISIS-  07191219392D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.9531    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    0.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  1  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
$$$$