ContaminantDB: Showing structure for CHEM059586: 1H-Indole, 6-methyl-

137928
  -OEChem-10071922183D

19 20  0     0  0  0  0  0  0999 V2000
    1.6894    1.3085   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.6398   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.7265    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.2046   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    1.1349   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -1.6456   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.8535    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.1648   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    0.4145    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    0.6882    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    2.2034    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.7156    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.3139   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -1.7731    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.8797    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.7595    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    0.7721    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.6676   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.0022   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137928

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.14
11 0.15
12 0.15
13 0.27
14 0.15
15 0.15
16 0.15
2 -0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00021AC800000001

> <PUBCHEM_MMFF94_ENERGY>
16.9212

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18411697690362043822
14325111 11 18410855460434233825
16945 1 18410573950807576006
193761 8 17762337320203807365
21040471 1 18410855503183381766
23235685 24 18411695474185032965
23402655 69 18196074570538401085
23552423 10 18260830461736177166
241688 4 17187571542146862738
2748010 2 18338800146733750879
29004967 10 15140673683383004834
369184 2 18410290332647491939
5084963 1 18201717301890419425
528886 8 18411414012072014923

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.97
1.53
0.61
0.85
0.27
0
-0.82
0
0.02
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.326

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059586: 1H-Indole, 6-methyl-

Structure for CHEM059586: 1H-Indole, 6-methyl-