File: ChiralTest2.mrv.expected.sdf

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • 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: 580; xml: 229; fortran: 183; sh: 105
file content (112 lines) | stat: -rw-r--r-- 3,364 bytes parent folder | download | duplicates (2)
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

     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 4 0 0
M  V30 BEGIN ATOM
M  V30 1 H -3.850000 0.000000 0.000000 0
M  V30 2 O 3.308333 0.041667 0.000000 0
M  V30 3 C 4.022049 1.406295 0.000000 0
M  V30 4 C 3.197105 2.706705 0.000000 0
M  V30 5 N -1.643200 1.155000 0.000000 0
M  V30 6 C -2.976800 -1.155000 0.000000 0
M  V30 7 C -0.309500 -1.155000 0.000000 0
M  V30 8 C -0.309500 -2.695000 0.000000 0
M  V30 9 C 0.936400 -3.600200 0.000000 0
M  V30 10 N 0.460500 -5.064800 0.000000 0
M  V30 11 C -1.079500 -5.064800 0.000000 0
M  V30 12 N -1.555400 -3.600200 0.000000 0
M  V30 13 C -1.643200 -0.385000 0.000000 0
M  V30 14 O -4.310500 -0.385000 0.000000 0
M  V30 15 N -1.436850 -1.155000 0.000000 0
M  V30 16 C -0.103150 1.155000 0.000000 0
M  V30 17 C -8.668950 -3.524800 0.000000 0
M  V30 18 C -10.208950 -3.524800 0.000000 0
M  V30 19 N -10.684750 -2.060200 0.000000 0
M  V30 20 C -9.438950 -1.155000 0.000000 0
M  V30 21 C -9.438950 0.385000 0.000000 0
M  V30 22 O -10.772550 1.155000 0.000000 0
M  V30 23 N -8.105250 1.155000 0.000000 0
M  V30 24 C -6.771550 0.385000 0.000000 0
M  V30 25 C -5.437850 1.155000 0.000000 0
M  V30 26 C -4.104150 0.385000 0.000000 0
M  V30 27 C -2.770550 1.155000 0.000000 0
M  V30 28 C -1.436850 0.385000 0.000000 0
M  V30 29 C -6.728350 -1.584300 0.000000 0
M  V30 30 C -8.193050 -2.060200 0.000000 0
M  V30 31 O 1.230550 0.385000 0.000000 0
M  V30 32 N 0.103150 -1.155000 0.000000 0
M  V30 33 C 1.436850 1.155000 0.000000 0
M  V30 34 C -1.230550 1.155000 0.000000 0
M  V30 35 C -2.564250 0.385000 0.000000 0
M  V30 36 N -2.564250 -1.155000 0.000000 0
M  V30 37 O -3.897950 1.155000 0.000000 0
M  V30 38 C 0.103150 0.385000 0.000000 0
M  V30 39 O 2.770450 0.385000 0.000000 0
M  V30 40 N 2.976850 -1.155000 0.000000 0
M  V30 41 C 1.643150 1.155000 0.000000 0
M  V30 42 O -1.024250 -0.385000 0.000000 0
M  V30 43 C 1.643150 -0.385000 0.000000 0
M  V30 44 C 0.309450 -2.695000 0.000000 0
M  V30 45 C 0.309450 -1.155000 0.000000 0
M  V30 46 O 2.976850 1.925000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 6 15
M  V30 3 1 16 32
M  V30 4 1 33 40
M  V30 5 1 41 2
M  V30 6 1 2 3
M  V30 7 1 3 4
M  V30 8 1 13 5 CFG=1
M  V30 9 1 13 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 8 12
M  V30 16 1 13 6
M  V30 17 2 6 14
M  V30 18 1 30 29 CFG=3
M  V30 19 1 30 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 1 30 20
M  V30 24 1 20 21 CFG=1
M  V30 25 2 21 22
M  V30 26 1 21 23
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 1 28 15 CFG=1
M  V30 33 1 28 16
M  V30 34 2 16 31
M  V30 35 1 38 32 CFG=1
M  V30 36 1 38 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 2 35 37
M  V30 40 1 38 33
M  V30 41 2 33 39
M  V30 42 1 44 45
M  V30 43 1 45 42 CFG=1
M  V30 44 1 45 43
M  V30 45 1 43 40 CFG=1
M  V30 46 1 43 41
M  V30 47 2 41 46
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(10 5 6 7 8 9 10 11 12 13 14) XBONDS=(2 1 2) LABEL=His
M  V30 2 SUP 0 ATOMS=(17 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31) -
M  V30 XBONDS=(2 2 3) LABEL=Pyl
M  V30 3 SUP 0 ATOMS=(8 32 33 34 35 36 37 38 39) XBONDS=(2 3 4) LABEL=Asx
M  V30 4 SUP 0 ATOMS=(7 40 41 42 43 44 45 46) XBONDS=(2 4 5) LABEL=Thr
M  V30 END SGROUP
M  V30 END CTAB
M  END