ContaminantDB: Showing structure for CHEM044928: 6-hydroxyindole

524508
  -OEChem-10101916033D

17 18  0     0  0  0  0  0  0999 V2000
   -3.1624    0.6795    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    1.2969   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.6396   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.7294   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -0.8697    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.6384   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    0.2264    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.1453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    2.3014   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.7945    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    2.2161    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.7101   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    0.7286    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -1.8533   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.0831    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
524508

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.45
2 0.03
3 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.3
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
1 2 donor
5 2 3 4 5 8 rings
6 3 4 6 7 9 10 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>
000800DC00000001

> <PUBCHEM_MMFF94_ENERGY>
16.2608

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855468818446593
16945 1 18410575054635263590
193761 8 17762618795138274533
21040471 1 18410574028233038370
23235685 24 18411976949140638125
23402655 69 18195792000329186245
23552423 10 18260830461762570414
241688 4 17187571542194335506
2748010 2 18338799042911331559
29004967 10 15140673687709627150
369184 2 18410570708112581330
5084963 1 18201717301890393424
528886 8 18411414012050922403

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.68
1.53
0.6
0.38
0.24
0
-0.63
0
0.08
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.732

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044928: 6-hydroxyindole

Structure for CHEM044928: 6-hydroxyindole