ContaminantDB: Showing structure for CHEM007035: OX BILE EXTRACT

71081
  -OEChem-10201904443D

6  5  0     0  0  0  0  0  0999 V2000
    1.2316    1.1536    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.1536    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.1535   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.1536   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71081

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.9
2 -0.9
3 -0.9
4 -0.9
5 0.8
6 0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 5 anion
3 2 4 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000115A900000001

> <PUBCHEM_MMFF94_ENERGY>
11.7121

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.702

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343648729411
16714656 1 17762628282784568926
20096714 4 18338238150289592337
21015797 1 9222967962036600832
21040471 1 18266459793534576581
29004967 10 17973450094019633155

> <PUBCHEM_SHAPE_MULTIPOLES>
100
1.65
1.33
0.54
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
195.976

> <PUBCHEM_SHAPE_VOLUME>
59.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007035: OX BILE EXTRACT

Structure for CHEM007035: OX BILE EXTRACT