File: MOL_00006.mol

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 (108 lines) | stat: -rw-r--r-- 2,963 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
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

  ChemDraw01202309422D

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Pd -0.795550 0.559801 0.000000 0 CHG=2
M  V30 2 P 1.443750 -0.736599 0.000000 0
M  V30 3 O -0.677650 -0.795599 0.000000 0 CHG=-1
M  V30 4 N -1.797349 -0.029499 0.000000 0
M  V30 5 C -0.795550 1.679401 0.000000 0 CHG=-1
M  V30 6 C 2.091950 -0.383099 0.000000 0
M  V30 7 C 3.270550 -3.270598 0.000000 0
M  V30 8 C 1.443750 -1.502699 0.000000 0
M  V30 9 S -1.325950 -1.149099 0.000000 0
M  V30 10 C -2.799150 0.559801 0.000000 0
M  V30 11 C -1.797349 2.268700 0.000000 0
M  V30 12 C 0.206250 2.268700 0.000000 0
M  V30 13 C 2.091950 -1.208099 0.000000 0
M  V30 14 C 1.679450 0.324100 0.000000 0
M  V30 15 C 2.916949 -0.383099 0.000000 0
M  V30 16 C 3.270550 -2.445598 0.000000 0
M  V30 17 C 2.858050 -3.977699 0.000000 0
M  V30 18 C 4.095549 -3.270598 0.000000 0
M  V30 19 C 0.795550 -1.856299 0.000000 0
M  V30 20 O -1.679449 -1.797299 0.000000 0
M  V30 21 O -0.913450 -1.797299 0.000000 0
M  V30 22 C -2.209849 -0.618799 0.000000 0
M  V30 23 C -2.799150 1.679401 0.000000 0
M  V30 24 C -3.800949 -0.029499 0.000000 0
M  V30 25 C -1.797349 3.388400 0.000000 0
M  V30 26 C 0.206250 3.388400 0.000000 0
M  V30 27 C 2.799049 -1.620598 0.000000 0
M  V30 28 C 2.386549 -0.088400 0.000000 0
M  V30 29 C 3.624049 -0.795599 0.000000 0
M  V30 30 C 3.977649 -2.033098 0.000000 0
M  V30 31 C 3.565149 -3.565199 0.000000 0
M  V30 32 C 4.802649 -2.858098 0.000000 0
M  V30 33 C 0.147350 -1.502699 0.000000 0
M  V30 34 C -3.800949 2.268700 0.000000 0
M  V30 35 C -4.802649 0.559801 0.000000 0
M  V30 36 C -0.795550 3.977699 0.000000 0
M  V30 37 C 2.386549 -0.913400 0.000000 0
M  V30 38 C 3.447349 -1.502699 0.000000 0
M  V30 39 C 3.211549 -0.088400 0.000000 0
M  V30 40 C 3.565149 -2.740199 0.000000 0
M  V30 41 C 4.625849 -2.150899 0.000000 0
M  V30 42 C 4.390149 -3.565199 0.000000 0
M  V30 43 C -0.500950 -1.856299 0.000000 0
M  V30 44 C -4.802649 1.679401 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 9 2 1
M  V30 2 9 3 1
M  V30 3 9 4 1
M  V30 4 9 5 1
M  V30 5 1 2 6
M  V30 6 1 2 7
M  V30 7 1 2 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 2 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 1 7 18
M  V30 18 1 8 19
M  V30 19 2 9 20
M  V30 20 2 9 21
M  V30 21 1 9 22
M  V30 22 2 10 23
M  V30 23 1 10 24
M  V30 24 2 11 25
M  V30 25 1 12 26
M  V30 26 1 13 27
M  V30 27 1 14 28
M  V30 28 1 15 29
M  V30 29 1 16 30
M  V30 30 1 17 31
M  V30 31 1 18 32
M  V30 32 1 19 33
M  V30 33 1 23 34
M  V30 34 2 24 35
M  V30 35 1 25 36
M  V30 36 1 27 37
M  V30 37 1 27 38
M  V30 38 1 28 39
M  V30 39 1 30 40
M  V30 40 1 30 41
M  V30 41 1 31 42
M  V30 42 1 33 43
M  V30 43 2 34 44
M  V30 44 1 11 23
M  V30 45 2 26 36
M  V30 46 1 28 37
M  V30 47 1 29 38
M  V30 48 1 29 39
M  V30 49 1 31 40
M  V30 50 1 32 41
M  V30 51 1 32 42
M  V30 52 1 35 44
M  V30 END BOND
M  V30 END CTAB
M  END