ContaminantDB: Showing structure for CHEM009143: Peroxide, bis(1,1-dimethylpropyl)

25320
  -OEChem-10091916593D

34 33  0     0  0  0  0  0  0999 V2000
   -0.4349   -0.1846   -0.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    0.1819    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.5725    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    0.5682   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.5954    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.6337   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -0.9709   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.7835    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.7490   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.0120    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.8786    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.8399    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.2899    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.8373    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -0.9672   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.3227   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -1.2237   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.1712   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -1.8378   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.1976    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -2.5736    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -1.5355    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.1708   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    1.4669   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    2.5446   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.2387    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.9106    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.2562    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    2.6743    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.7462   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    2.2212   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -2.6797   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -2.1636    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -1.6297    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25320

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
15
4
17
16
10
13
7
1
8
9
14
5
3
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.28
2 -0.28
3 0.28
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
3 3 7 8 hydrophobe
3 4 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000062E800000002

> <PUBCHEM_MMFF94_ENERGY>
25.4575

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412544280203294769
12897270 3 18121505914283470885
12932764 1 17989216974502177736
14648413 74 18261970612302420316
15310529 11 17846211206728318151
15775835 57 17631739377550200523
15852999 172 18044067254621066570
16945 1 18264494051406425920
17834069 15 18266743476134981444
18186145 218 18114727288376722927
18511873 20 18125725586565722993
19973954 147 18336273439011770933
20082192 1 17531806986152259254
20201158 50 18263353853590702990
20511035 2 18343306950564966878
20653085 51 18272374114299738809
207724 885 18188783725143464888
21028194 46 18271252608118176649
21501502 16 18343580733144486908
21524375 3 18053954944221350161
23552423 10 18409736195945908527
3248919 1 18261391203870504564
369184 2 17632297899650861019
5084963 1 18341618092262519697
74978 22 18186241735874864503
8030462 33 18342181119203482198
81228 2 18337109081277140833

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.63
2.05
1.13
0.08
0.01
-0.03
-0.09
0.04
-0.01
0.04
-0.03
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.162

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009143: Peroxide, bis(1,1-dimethylpropyl)

Structure for CHEM009143: Peroxide, bis(1,1-dimethylpropyl)