ContaminantDB: Showing structure for CHEM005343: DI-2-FURYLMETHANE

281459
  -OEChem-10091908023D

19 19  0     0  0  0  0  0  0999 V2000
    1.9370    0.9586   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.3270    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    0.7355   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.3560    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.3781   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.0208   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -1.4852   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    1.3537    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.3306    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    1.1379   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    1.6907    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -1.6268   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -2.5168   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.9915    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.9916   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    0.8693    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    0.6926   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    0.6935    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    2.2109   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
281459

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
11 0.27
12 0.15
13 0.15
2 -0.57
3 0.03
4 -0.33
5 -0.24
6 -0.15
7 -0.15
8 0.18
9 0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
5 3 4 5 6 7 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>
2

> <PUBCHEM_CONFORMER_ID>
00044B7300000001

> <PUBCHEM_MMFF94_ENERGY>
10.2918

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18268710678709950038
12932764 1 17560796683976377538
13380535 21 18337967743554327778
13380535 76 18410852174647303742
14325111 11 18410573963961516229
14390081 3 18341611550758393456
14897335 6 18411693288009691140
15775835 57 18408889529058847600
16945 1 18194401319107448263
19973954 147 18410577292276398988
20653085 51 18269564857632156619
20871998 184 18128262387762263071
21040471 1 18410856564045695555
23402655 69 18270949156210693541
23552423 10 18334856108373199314
2748010 2 18410580578068902839
3248919 1 18335409192818091434
369184 2 18408039619655795843
5084963 1 18057880256054947051

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.9
1.58
0.59
1.6
0.11
0
-2.2
0
-0.19
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.942

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005343: DI-2-FURYLMETHANE

Structure for CHEM005343: DI-2-FURYLMETHANE