Milk Composition Database: Showing structure for BMDB0006779 (Indole-5,6-quinone)

440728
  -OEChem-09032121253D

16 17  0     0  0  0  0  0  0999 V2000
   -2.6706    1.3101   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.3760   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.1225   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.6986    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -1.1267   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.4808    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.4607    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.0118   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    0.7429    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -0.7697    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    2.0724    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -2.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    2.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -2.5431    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.1343   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440728

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.56
11 0.56
12 0.4
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.6
4 0.1
6 -0.15
7 -0.14
8 -0.14
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 3 4 5 6 9 rings
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0006B99800000001

> <PUBCHEM_MMFF94_ENERGY>
45.9821

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912813978184522
11206711 2 18409165549595605565
12897270 3 18410572894314193102
13380535 76 18339637820323589543
14325111 11 18410855456060184224
16945 1 18194401095800641478
193761 8 15456495607859181764
19973954 147 18410858771642964028
20871998 184 18201722876985057023
21040471 1 18410856542628816388
21501502 16 18409729568869282548
23235685 24 18268142072094929601
23402655 69 18269259176695007005
23552423 10 18260832604914269366
23559900 14 18270967843940283518
241688 4 18408321090189898345
2748010 2 18411136943710631460
369184 2 18410854352037174986
5084963 1 18272654583837396818
528886 8 18339073800569727808

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.89
1.7
0.59
0.24
0.02
0
0.05
0
-0.48
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.5

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006779 (Indole-5,6-quinone)

Structure for BMDB0006779 (Indole-5,6-quinone)