ContaminantDB: Showing structure for CHEM007790: 1,3,5-UNDECATRIENE

61832
  -OEChem-10091914163D

29 28  0     0  0  0  0  0  0999 V2000
    2.9260   -0.2951    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    1.1846    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.2929   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    1.7061   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -2.7461   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    1.5077    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.7854   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    0.6019    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.1213   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.3055    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.0249   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.4683    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.5113    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    1.3567   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    1.7811    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -1.1286   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -1.1142   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    2.7800   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    1.2323   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -2.9710    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -3.4122   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -2.9667    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    1.9954    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    0.3046   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.0817    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.6015   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    0.1674    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805   -1.1301    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -1.5198   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  3  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  3  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
45
99
9
79
81
19
77
20
29
89
22
2
47
3
93
26
39
58
101
23
8
105
18
56
6
92
44
69
21
46
38
48
74
104
50
36
63
96
17
33
28
52
37
35
97
85
75
16
80
94
25
53
103
14
72
51
82
86
13
57
64
32
61
12
60
95
83
27
100
41
59
78
4
76
91
71
54
67
43
62
88
98
7
90
30
5
34
55
84
68
102
70
87
31
11
49
15
73
65
24
66
40
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
10 -0.15
11 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 5 hydrophobe
5 1 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F18800000001

> <PUBCHEM_MMFF94_ENERGY>
2.8286

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 38 18335985367534921435
12346645 6 18335984284976699372
12616999 72 18114753723626103572
13533116 47 18343866641260865235
14251705 54 18124314909100934078
14251710 61 18338801113138530079
14251717 144 18409447003113621883
14251731 5 18194967331663202254
14252887 29 18408040723409728176
14350558 41 18408325501179398348
15477762 27 18407760339555072948
177051 138 18341896285720737801
17834074 16 18334579096310543131
20432913 95 18411140264189862891
20621476 91 17973423440165290570
20645477 70 18261107512943922223
20871998 22 18337106770357953348
21354914 76 18412545388146776695
22224240 67 18128240367997368384
22485316 2 18342454889626198021
23590187 173 7853573478608672878
33824 294 18410008870956629378
4416823 128 18339081463234683830
4463277 69 18412260610419174807
573450 72 17489592260255335771
581208 293 18409728503844130144
59391676 29 18412545413884698093
94968 8 18335988584270448606

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
8.92
2.26
0.76
10.23
1.2
0.01
4.59
0.43
-2.85
-0.18
-0.16
-0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.577

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007790: 1,3,5-UNDECATRIENE

Structure for CHEM007790: 1,3,5-UNDECATRIENE