ContaminantDB: Showing structure for CHEM056724: Cyclohexanone, 3,3-dimethyl-

76322
  -OEChem-09162621183D

23 23  0     0  0  0  0  0  0999 V2000
   -2.2517    1.2718   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.1914    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.3206    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    1.0126    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -1.7782   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.9766    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    0.5197   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    0.5754    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    0.5045    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.5585    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -1.9073   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    2.0704    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    0.9552    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -2.8411   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -1.6887   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.1941    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -1.2351   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.3268   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    1.5763   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.0768   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    0.3622    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.0168    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.6437    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76322

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00012A2200000001

> <PUBCHEM_MMFF94_ENERGY>
14.8742

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10150783191472589870
12716758 59 18343033206750935014
137420 1 10836254688940755474
16945 1 18265895937374697866
18185500 45 17902791100004420890
20653085 51 17391115660532879108
21040471 1 18410579465545551619
21922407 69 16371584732979661777
23552423 10 18260554428536011898
241688 4 16467556288415651579
24536 1 17676493877393522363
2748010 2 18412548673775685159
29004967 10 16271103633977216362
5084963 1 18262255346948188666

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.68
1.62
1
0.23
0.45
0.3
-0.66
-0.23
-0.6
0.01
0.46
-0.14
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.329

> <PUBCHEM_SHAPE_VOLUME>
107.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056724: Cyclohexanone, 3,3-dimethyl-

Structure for CHEM056724: Cyclohexanone, 3,3-dimethyl-