File: esters.prop_name_trunc.sdf

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 (131 lines) | stat: -rw-r--r-- 4,401 bytes parent folder | download | duplicates (5)
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
122
123
124
125
126
127
128
129
130
131
Structure1
csChFnd70/05230312262D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <ID> (3)
Lig1

$$$$
Structure1
csChFnd70/05230312262D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <ID
foo>
Lig2

$$$$
Structure1
csChFnd70/05230312262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <ID> (5)
Lig3

$$$$
Structure1
csChFnd70/05230312262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <ID> (6)
Lig4

$$$$
Structure1
csChFnd70/05230312262D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3977    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <ID> (7)
Lig5

$$$$
Structure1
csChFnd70/05230312262D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <ID> (8)
Lig6

$$$$