ContaminantDB: Showing structure for CHEM015528: Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester

61238
  -OEChem-10101916173D

30 29  0     0  0  0  0  0  0999 V2000
    1.2749    0.7487   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.1549   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    1.8537   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.2447   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.0939    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.1280    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.6512    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -1.1466   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    0.6286   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.9698   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.8055   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9500    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.7260    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.5171    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.8206    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    1.2983   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.3011    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    0.0541    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -1.8384   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.7461   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.5491   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.3569   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -1.5526   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -1.6799   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.4692    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    1.4551   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    0.2225   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -1.6566    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.5344    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.3225    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
8
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
2 -0.15
3 -0.57
4 0.06
5 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
4 4 6 7 8 hydrophobe
4 5 10 11 12 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>
0000EF3600000001

> <PUBCHEM_MMFF94_ENERGY>
25.6688

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18335417971731257461
12500047 106 17346595261955342391
12932764 1 18131347518531090866
13024252 1 17748826315574618405
13296908 3 18410581694639047843
14252887 29 18269292281558956867
15310529 11 14851601072818878307
15775835 57 17846499235725110198
20201158 50 18413671305206991334
20279233 1 18202566167927589742
20281407 28 18060702796792423694
20528008 55 16917062257177565951
20645477 70 17988083279383044654
20711985 344 18193567657386686596
23402539 116 18409724089118753956
23552423 10 17968946416956205093
3248919 1 16128379267828000238
3312278 4 18113904883084417473
369184 2 18040995129112326801
8030462 33 18040720221161756142
81228 2 18266182738164174937

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.06
1.38
1.16
1.3
0.19
0.01
0.07
0.01
-0.26
-0.01
0.05
-0.58
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.116

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015528: Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester

Structure for CHEM015528: Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester