ContaminantDB: Showing structure for CHEM006502: O-METHYLANISOLE

33637
  -OEChem-09042104173D

19 19  0     0  0  0  0  0  0999 V2000
    1.8944   -0.3225   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.6661   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.3354    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -2.4485    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.6758   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.6766    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.7629   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.4334   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.1660    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -3.1086    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -2.6831   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.6829    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.9417   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.7212    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.3661    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.3662   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.3289   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33637

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.14
3 0.08
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0000836500000003

> <PUBCHEM_MMFF94_ENERGY>
31.245

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 14635141348024181692
16714656 1 18410013268639169460
16945 1 18338799047211605957
18185500 45 17689437512890729846
193761 8 17906453221233723845
20871998 184 18056204806550980870
21040471 1 18410573972414313764
23552423 10 18120377557676576799
241688 4 16393520660000372347
2748010 2 18410015394595136175
369184 2 18410288129535094880
5084963 1 18202562852149468672

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.9
2.12
0.61
1.66
0.95
0
-0.89
0
-0.39
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.457

> <PUBCHEM_SHAPE_VOLUME>
105.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006502: O-METHYLANISOLE

Structure for CHEM006502: O-METHYLANISOLE