Livestock Metabolome Database: Showing structure for LMDB01071 (2,6-bis(1,1-dimethyl) Phenol)

11335
  -OEChem-09042104203D

19 19  0     0  0  0  0  0  0999 V2000
    0.0007   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0743    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0737    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7715    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    1.3206   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.3212    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.0183   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.8031   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -0.8019   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    1.8793   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.8802   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.1044   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.4260   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.4268    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.1111   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.4346    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.4272   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.1147    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.4892    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
11335

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
19 0.45
2 -0.14
3 -0.14
4 0.08
5 -0.15
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>
9

> <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>
00002C4700000001

> <PUBCHEM_MMFF94_ENERGY>
22.9416

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16043904588440709205
16945 1 18410855455833233475
18185500 45 18266458711260651877
21040471 1 17906453581963607877
23552423 10 18045230340623672886
241688 4 18410573955086959745
2748010 2 18410288116428815877
29004967 10 18263364857412784729
5084963 1 18202283606192251898

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.72
2.06
0.61
0
0.26
0
-0.87
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.201

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB01071 (2,6-bis(1,1-dimethyl) Phenol)

Structure for LMDB01071 (2,6-bis(1,1-dimethyl) Phenol)