ContaminantDB: Showing structure for CHEM015193: 9,10-Anthracenedione, 1-amino-2,4-dibromo-

8039
  -OEChem-10091910473D

14 13  0     0  0  0  0  0  0999 V2000
    2.0315    1.2559   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.2558   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.4212    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    0.4211    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.8930    0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    0.8930    0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.0838   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.0838   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.3904    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    1.3903    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.8542    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.6762   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    1.8542    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.6764   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8039

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.37
11 0.37
12 0.37
13 0.37
14 0.37
2 -0.57
3 -0.43
4 -0.43
5 -0.8
6 -0.8
7 0.69
8 0.69
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001F6700000001

> <PUBCHEM_MMFF94_ENERGY>
11.6597

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.101

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410293631161204754
14390081 3 18410572932948124489
23552423 10 18335419084080431258
29004967 10 14764351552289676162
5460574 1 9295290542671790147

> <PUBCHEM_SHAPE_MULTIPOLES>
132.97
4.32
1.12
0.58
0
0
0
0
-0.24
0
-0.09
0
0
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.191

> <PUBCHEM_SHAPE_VOLUME>
81.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015193: 9,10-Anthracenedione, 1-amino-2,4-dibromo-

Structure for CHEM015193: 9,10-Anthracenedione, 1-amino-2,4-dibromo-