ContaminantDB: Showing structure for CHEM018963: Tiliquinol

71208
  -OEChem-10091913473D

21 22  0     0  0  0  0  0  0999 V2000
   -0.7757    2.8300   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    1.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.7107    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -1.2976    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.6931    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    1.4657    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.5009    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -1.4888    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.8824    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -2.7820   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -0.8792    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.9390    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -2.5750    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    1.4989    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -3.0575   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -3.2267   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -3.2296    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.4652    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    1.0325   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    3.2063   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  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
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71208

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.14
11 -0.15
12 0.16
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.62
20 0.15
21 0.45
4 -0.14
5 0.31
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
6 2 3 5 8 11 12 rings
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001162800000001

> <PUBCHEM_MMFF94_ENERGY>
36.3138

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855507409809763
12423570 1 15591289085115780399
12524768 44 18342182180071246063
16945 1 18410855438848575590
193761 8 15888840051422070982
20871998 184 18200878473308358327
21040471 1 18194683657567614816
2334 1 18050286161191263522
23402539 116 18271511057638115607
23552423 10 18188772889151915278
23559900 14 18271251526566958262
241688 4 18266457787779464547
2748010 2 18196089073808989654
5084963 1 17986665970102686323
528886 8 18411695529972200163
66348 1 18410575058898614862

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
3.28
2.67
0.6
1.27
0.05
0
-0.31
0
-1.09
0
-0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.905

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018963: Tiliquinol

Structure for CHEM018963: Tiliquinol