ContaminantDB: Showing structure for CHEM009271: Propaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester

61023
  -OEChem-10091917033D

27 26  0     0  0  0  0  0  0999 V2000
   -1.0532    0.6029   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -0.2164    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.4598   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.0763    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.1836    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    0.7470   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -1.4621   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.3927    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.4147   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.5230    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.4161   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.8006    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.5950    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -0.8287    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.8665   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    1.7579   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.2823   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.1036   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.9804   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.3882   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -0.9117    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    1.2732    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -0.0518    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.0584   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -2.0859   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.9275   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -2.0282   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
61023

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
2 -0.15
3 -0.57
4 0.28
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000EE5F00000001

> <PUBCHEM_MMFF94_ENERGY>
16.897

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412542115798227136
11062470 55 18412819183637501152
12897270 3 9871749078840693103
12932741 1 16805885207554258557
12932764 1 18343029903625704628
13296908 3 18333736801351659578
14144814 61 17988927755704791754
14325111 11 18272085006728299630
14577589 140 18261392226352484319
15775835 57 18131631196667911643
20201158 50 18040713653924756154
20279233 1 18335419054136921074
20645477 70 18271239405125224814
20653085 51 18333732399495510285
20711985 344 17753329764646304460
20715346 28 18408890628633564626
22169311 21 18201992231337172278
23402539 116 18129930218632601821
23552423 10 18334294313855443687
3248919 1 17530684324751016974
369184 2 17561363976484483659
8030462 33 17060344019433847984
81228 2 17825105913667239604

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.16
1.3
1.05
0.88
0.41
-0.32
0.04
-0.36
0.27
0.32
-0.38
-0.11
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.535

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009271: Propaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester

Structure for CHEM009271: Propaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester