ContaminantDB: Showing structure for CHEM010317: 4-Methoxyphenol

9015
  -OEChem-09042102183D

17 17  0     0  0  0  0  0  0999 V2000
    2.3274   -0.5058    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    0.3433    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -0.2960    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.1337   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.2198   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.1673   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.8932    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -2.3978    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    2.2353   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -2.0220   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    1.2446    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.2446   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.2972   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.5173    0.0007 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  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9015

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
17 0.45
2 -0.53
3 0.08
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000233700000001

> <PUBCHEM_MMFF94_ENERGY>
29.644

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337103574532779984
14325111 11 18410855442953619328
15310529 11 16732973215545588744
16714656 1 18410575084705276982
16945 1 18410573980877602341
20871998 184 18129387175029833543
21040471 1 18410573950797052487
21293036 1 18410284835432147245
23235685 24 18411414007861521441
23402655 69 18195509417367029269
23552423 10 18116431646941762716
2748010 2 18123185972435318101
29004967 10 15285637681571707418
369184 2 16226041210790877056
5084963 1 18200311009502135538

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.87
1.37
0.6
1.22
0.14
0
-0.69
0
-0.16
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.003

> <PUBCHEM_SHAPE_VOLUME>
100.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010317: 4-Methoxyphenol

Structure for CHEM010317: 4-Methoxyphenol