ContaminantDB: Showing structure for CHEM004917: BUTYL BETA-NAPHTHYL ETHER

3283
  -OEChem-10231902323D

15 14  0     0  0  0  0  0  0999 V2000
    0.0008   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.1590   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.1588    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    1.1590    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.1590   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.0362    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -1.0362   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    0.1989    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -1.0366   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -1.0366    0.8796 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
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
3283

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00000CD300000001

> <PUBCHEM_MMFF94_ENERGY>
1.6597

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934769861
14390081 3 10809347753865978702
16714656 1 8358258150621479643
20096714 4 9151165459139035758
29004967 10 16917072156887344026
5460574 1 18410856555492534821

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
3.6
0.79
0.6
0
0.04
0
-0.67
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.647

> <PUBCHEM_SHAPE_VOLUME>
68.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004917: BUTYL BETA-NAPHTHYL ETHER

Structure for CHEM004917: BUTYL BETA-NAPHTHYL ETHER