ContaminantDB: Showing structure for CHEM004587: ACETONE PEROXIDES

15908632
  -OEChem-09042106043D

15 14  0     0  0  0  0  0  0999 V2000
    0.8361   -0.3457    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.3586   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -1.1730    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -1.1762   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.4253    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    1.3009    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.3273   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6965    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159    1.8674    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.9995    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.0144   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.9074   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.7398   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.6577    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.9737   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15908632

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
14 0.4
15 0.4
2 -0.28
3 -0.4
4 -0.4
5 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00F2BF1800000001

> <PUBCHEM_MMFF94_ENERGY>
8.2954

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14894301577456776601
16714656 1 17760941640521456462
29004967 10 17968362546090270113
5943 1 13234331300397341825

> <PUBCHEM_SHAPE_MULTIPOLES>
120.58
1.69
1.52
1
0
0.11
0
-0.53
0.01
0.01
-0.01
0
0.17
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.213

> <PUBCHEM_SHAPE_VOLUME>
80.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004587: ACETONE PEROXIDES

Structure for CHEM004587: ACETONE PEROXIDES