ContaminantDB: Showing structure for CHEM011909: Peroxide, bis(2-methyl-1-oxopropyl)

76969
  -OEChem-10101916193D

26 25  0     0  0  0  0  0  0999 V2000
    0.5845    0.4355    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.4360    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -1.6050    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    1.6047    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.4706    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.4705    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.7798   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688   -0.2292    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    0.2294    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -0.7789   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.3811    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.3807    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.4067    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -1.4069    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.4155   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.1377   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.3024   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.4113    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.1661    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.4725    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    0.4723    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -0.4107    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.1667    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.4140   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -1.3016   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    0.1390   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76969

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
24
53
5
30
81
39
57
42
58
2
68
16
76
4
28
46
75
14
59
38
60
73
13
36
3
15
47
18
71
19
37
43
49
54
34
45
40
79
23
22
25
55
41
67
52
50
26
10
6
27
66
80
48
31
29
21
20
61
11
33
83
62
9
7
56
8
69
74
63
12
32
35
17
51
44
77
65
70
82
72
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.15
11 0.66
12 0.66
2 -0.15
3 -0.57
4 -0.57
5 0.06
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 5 7 8 hydrophobe
3 6 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>
00012CA900000001

> <PUBCHEM_MMFF94_ENERGY>
10.1562

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16298384673382914733
12162725 195 18040718047945416028
12932764 1 18060134319279435001
14325111 11 18410856529633047368
14445660 50 17918280848481794987
15775835 57 18060139829796530059
18186145 218 16877944918937249424
190213 19 15698002946010644656
19050596 39 18410573985151464427
19107657 47 17167855357694096264
200 152 18335688451797321463
20279233 1 15770058332435382542
20645477 70 17822281345414905947
22485316 2 15770058332435382564
22959321 105 17386288804418356915
23402539 116 18334847320869676486
23402655 69 18411699850756896197
3248919 1 18113902641190623018
57812782 119 15936405654267557546

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
8.23
1.13
1.05
0
0
-0.3
0
0.26
0
-0.06
0
0
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.283

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011909: Peroxide, bis(2-methyl-1-oxopropyl)

Structure for CHEM011909: Peroxide, bis(2-methyl-1-oxopropyl)