File: marvin11.mrv.expected.rxn

package info (click to toggle)
rdkit 202503.1-4
  • links: PTS, VCS
  • area: main
  • in suites: trixie
  • 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: 578; xml: 229; fortran: 183; sh: 105
file content (76 lines) | stat: -rw-r--r-- 1,833 bytes parent folder | download | duplicates (4)
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
72
73
74
75
76
$RXN V3000

      RDKit

M  V30 COUNTS 2 1
M  V30 BEGIN REACTANT
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.033348 -8.916980 0.000000 4
M  V30 2 C 0.734402 -9.666971 0.000000 0
M  V30 3 C 0.734402 -11.167149 0.000000 0
M  V30 4 C 2.033348 -11.917140 0.000000 0
M  V30 5 C 3.332391 -11.167149 0.000000 5
M  V30 6 C 3.332391 -9.666971 0.000000 3
M  V30 7 C 2.033250 -13.417122 0.000000 0
M  V30 8 C -0.564641 -11.917042 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 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 4 7
M  V30 8 1 3 8
M  V30 END BOND
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 4 3 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.903518 -10.092324 0.000000 1
M  V30 2 O 6.903518 -8.592341 0.000000 2 MASS=18
M  V30 3 Cl 5.604475 -10.842315 0.000000 0
M  V30 4 C 8.202464 -10.842315 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 4
M  V30 2 2 1 2
M  V30 3 1 1 3
M  V30 END BOND
M  V30 END CTAB
M  V30 END REACTANT
M  V30 BEGIN PRODUCT
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 20.742512 -8.632860 0.000000 4
M  V30 2 C 19.443663 -9.382851 0.000000 0
M  V30 3 C 19.443663 -10.883029 0.000000 0
M  V30 4 C 20.742512 -11.633020 0.000000 0
M  V30 5 C 22.041555 -10.883029 0.000000 5
M  V30 6 C 22.041555 -9.382851 0.000000 3
M  V30 7 C 23.340598 -8.632860 0.000000 1
M  V30 8 O 23.340598 -7.132878 0.000000 2 MASS=18
M  V30 9 C 24.639641 -9.382851 0.000000 0
M  V30 10 C 20.742512 -13.133002 0.000000 0
M  V30 11 C 18.144620 -11.633020 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 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 6 7
M  V30 8 1 7 9
M  V30 9 2 7 8
M  V30 10 1 4 10
M  V30 11 1 3 11
M  V30 END BOND
M  V30 END CTAB
M  V30 END PRODUCT
M  END