ContaminantDB: Showing structure for CHEM005792: FURFURYL THIOACETATE

61660
  -OEChem-09042106393D

18 18  0     0  0  0  0  0  0999 V2000
    1.3302   -0.7186   -0.3449 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.9901   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    1.1014    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.1289    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.5286    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.9473    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.7485    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.4436   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.0205   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -0.7988   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    1.4878   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.6554    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -1.7781    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.3931    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    1.0105   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.9333   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -1.7701    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -0.2763   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61660

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.37
10 0.06
13 0.15
14 0.15
15 0.15
2 -0.28
3 -0.57
4 -0.04
5 0.41
6 -0.15
7 -0.15
8 -0.01
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000F0DC00000001

> <PUBCHEM_MMFF94_ENERGY>
6.042

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15357698591350865670
12897270 3 18410856542623470226
12932764 1 17822005398092201384
14325111 11 18411136952532655008
15775835 57 13045947918961572298
18175812 5 18411419522689116158
18186145 218 18335138674350412744
190213 19 15339121234171329766
1986462 14 18259988154003350151
20201158 50 18341615893033730662
20279233 1 18411699898249306754
20645464 45 18341339920205414887
20645477 70 18131349674694675966
21061003 4 18201447999099082145
23402539 116 18186511112435202335
3248919 1 15913333506771008206
57812782 119 18411135831693981246

> <PUBCHEM_SHAPE_MULTIPOLES>
197.91
7.08
1.1
0.78
3.58
0
0.01
0.67
0.74
0.04
-0.04
-0.05
0
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.985

> <PUBCHEM_SHAPE_VOLUME>
121

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005792: FURFURYL THIOACETATE

Structure for CHEM005792: FURFURYL THIOACETATE