File: chebi_15469.v3k.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 (121 lines) | stat: -rw-r--r-- 2,796 bytes parent folder | download | duplicates (7)
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
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
CHEBI:15469
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.6785 4.259 0 0
M  V30 2 O 6.0111 4.7439 0 0
M  V30 3 C 6.4236 3.4744 0 0
M  V30 4 C 5.3436 4.259 0 0
M  V30 5 C 5.5986 3.4744 0 0
M  V30 6 O 6.9085 2.8069 0 0
M  V30 7 C -0.0672 0.218 0 0
M  V30 8 C 0.6756 -0.1945 0 0
M  V30 9 N -0.7817 -0.1945 0 0
M  V30 10 C -1.4961 0.218 0 0
M  V30 11 O -2.2106 -0.1945 0 0
M  V30 12 C -0.7533 1.4555 0 0
M  V30 13 C -1.4961 1.043 0 0
M  V30 14 N -0.7533 2.2805 0 0
M  V30 15 O -2.1822 2.2805 0 0
M  V30 16 C -1.4678 2.6931 0 0
M  V30 17 C -0.0388 3.5181 0 0
M  V30 18 C -1.1658 4.645 0 0
M  V30 19 C -0.7533 3.9306 0 0
M  V30 20 C -0.3408 4.645 0 0
M  V30 21 C -1.4678 3.5181 0 0
M  V30 22 O -2.1823 3.9306 0 0
M  V30 23 O 0.6756 3.9306 0 0
M  V30 24 O 2.3256 3.9306 0 0
M  V30 25 O 3.9756 3.9306 0 0
M  V30 26 O 1.5006 4.7556 0 0
M  V30 27 O 1.5006 3.1056 0 0
M  V30 28 O 3.1506 4.7556 0 0
M  V30 29 O 3.1506 3.1056 0 0
M  V30 30 P 1.5006 3.9306 0 0
M  V30 31 P 3.1506 3.9306 0 0
M  V30 32 C 4.559 4.5139 0 0
M  V30 33 O 5.1136 2.8069 0 0
M  V30 34 O 4.2886 1.9819 0 0
M  V30 35 O 5.9386 1.9819 0 0
M  V30 36 P 5.1136 1.9819 0 0
M  V30 37 O 5.1136 1.1569 0 0
M  V30 38 N 7.4631 4.5139 0 0
M  V30 39 C 8.0763 3.9619 0 0
M  V30 40 C 7.7987 5.2676 0 0
M  V30 41 C 8.7907 4.3744 0 0
M  V30 42 N 8.0763 3.1369 0 0
M  V30 43 N 8.6192 5.1814 0 0
M  V30 44 C 9.5052 3.962 0 0
M  V30 45 C 8.7908 2.7245 0 0
M  V30 46 N 9.5052 3.137 0 0
M  V30 47 N 10.2196 4.3745 0 0
M  V30 48 S 1.3901 0.218 0 0
M  V30 49 O 2.1046 -1.0195 0 0
M  V30 50 C 2.1046 -0.1945 0 0
M  V30 51 C 2.819 0.218 0 0
M  V30 52 C 3.5335 -0.1945 0 0
M  V30 53 R 4.248 0.218 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 38 CFG=1
M  V30 2 1 2 1
M  V30 3 1 3 1
M  V30 4 1 4 2
M  V30 5 1 5 3
M  V30 6 1 3 6 CFG=3
M  V30 7 1 4 32 CFG=1
M  V30 8 1 5 4
M  V30 9 1 5 33 CFG=3
M  V30 10 1 13 10
M  V30 11 1 10 9
M  V30 12 1 9 7
M  V30 13 1 7 8
M  V30 14 1 8 48
M  V30 15 2 10 11
M  V30 16 1 12 14
M  V30 17 1 16 14
M  V30 18 1 13 12
M  V30 19 2 16 15
M  V30 20 1 21 16 CFG=3
M  V30 21 1 21 19
M  V30 22 1 19 17
M  V30 23 1 17 23
M  V30 24 1 19 18
M  V30 25 1 19 20
M  V30 26 1 21 22
M  V30 27 1 23 30
M  V30 28 1 30 24
M  V30 29 1 24 31
M  V30 30 1 31 25
M  V30 31 2 30 26
M  V30 32 1 30 27
M  V30 33 2 31 28
M  V30 34 1 31 29
M  V30 35 1 32 25
M  V30 36 1 33 36
M  V30 37 1 36 34
M  V30 38 1 36 35
M  V30 39 2 36 37
M  V30 40 1 39 38
M  V30 41 1 40 38
M  V30 42 2 41 39
M  V30 43 1 42 39
M  V30 44 2 43 40
M  V30 45 1 44 41
M  V30 46 1 43 41
M  V30 47 2 45 42
M  V30 48 2 46 44
M  V30 49 1 47 44
M  V30 50 1 46 45
M  V30 51 1 48 50
M  V30 52 2 50 49
M  V30 53 1 50 51
M  V30 54 2 51 52 CFG=2
M  V30 55 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END