ContaminantDB: Showing structure for CHEM005971: 1-HEXEN-3-OL

20928
  -OEChem-09042103453D

19 18  0     1  0  0  0  0  0999 V2000
   -1.3773   -1.7591   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -0.7067   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.5221    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.5375    0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0780    0.2935   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.5797   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.6080    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9480   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.5829    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    1.3963   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.7565    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.3965    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.0873   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.5515    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.1819    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.5372   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.6731    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    2.3828   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    1.6960    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20928

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
29
12
25
21
23
27
4
17
28
20
6
26
10
8
5
14
22
11
3
24
18
2
9
13
19
7
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.15
17 0.4
18 0.15
19 0.15
4 0.42
6 -0.29
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000051C000000001

> <PUBCHEM_MMFF94_ENERGY>
2.3772

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343014480598845200
16714656 1 18410294748000420747
19973954 147 18339923843723680480
20096714 4 18265893553746878913
21040471 1 18338511928674248648
23235685 24 18339920415938832120
23552423 10 18187365445839210890
23552449 1 18339921644309774944
29004967 10 16630257999310314874

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.65
1.53
0.66
2.47
0.29
0.01
-1.33
0.13
-1.05
-0.04
-0.02
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.848

> <PUBCHEM_SHAPE_VOLUME>
91.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005971: 1-HEXEN-3-OL

Structure for CHEM005971: 1-HEXEN-3-OL