ContaminantDB: Showing structure for CHEM007758: 2,3,6-TRIMETHYLPHENOL

17016
  -OEChem-09042102163D

22 22  0     0  0  0  0  0  0999 V2000
   -1.3418    1.9362   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.7068   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.5176   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.7401   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.7086    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.6753    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    1.9861    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -0.5806   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.4359    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.6711    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.6124    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    2.0466   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.8761   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    2.0536    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.1024   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -0.0926    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.6148    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.0658    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.0659   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    1.8130   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17016

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.45
3 -0.14
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 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>
9

> <PUBCHEM_CONFORMER_ID>
0000427800000001

> <PUBCHEM_MMFF94_ENERGY>
27.7175

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336546019132226645
12423570 1 12325890986646330609
16945 1 18410575084679176006
18185500 45 18122062009495487354
193761 8 17689999363401296486
21040471 1 17978510059109390400
23402655 69 18123450710848078213
23552423 10 18045499965690421478
241688 4 17978795605804963634
2748010 2 18122347044984424622
5084963 1 18202845452349660130
66348 1 18409729543052005988

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.29
2.08
0.61
0.3
0.52
0
-0.28
0
-0.3
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.421

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007758: 2,3,6-TRIMETHYLPHENOL

Structure for CHEM007758: 2,3,6-TRIMETHYLPHENOL