ContaminantDB: Showing structure for CHEM005333: DIETHYL PYROCARBONATE -- PROHIBITED

3051
  -OEChem-09042104573D

21 20  0     0  0  0  0  0  0999 V2000
   -2.1916    0.5650   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.5650   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3654   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.5545    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -1.5544    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.0087    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0087    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    1.1359    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    1.1359    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -0.3379   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.3379   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.6104   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.6091    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.6091    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -0.6105   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428    0.7454    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    1.7748    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.7735   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    0.7454    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    1.7735   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.7748    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
48
36
47
35
34
27
43
44
21
45
25
3
20
14
19
41
12
42
29
18
26
28
2
38
24
22
46
40
17
9
4
7
39
30
8
11
50
10
23
6
5
33
31
15
32
49
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.87
11 0.87
2 -0.43
3 -0.3
4 -0.57
5 -0.57
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
00000BEB00000001

> <PUBCHEM_MMFF94_ENERGY>
12.3412

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412825784991633573
13380535 76 18410575088958572391
14252887 29 12252177442572380192
14325111 11 18410855451596411879
14897335 6 18411980260550036286
14993402 34 15770056137712596132
170605 34 18335139769630493690
177051 138 8935001468928879844
20645477 70 17987801800090404063
21119208 17 15697999638891406625
21293036 1 16200431377145218288
23402539 116 18272925025095930165
23402655 69 18130783422101262261
366044 4 18410573985589560939
449060 50 18408326583648118629

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
8.67
1.28
0.57
0
0.28
0
-4.42
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.661

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005333: DIETHYL PYROCARBONATE -- PROHIBITED

Structure for CHEM005333: DIETHYL PYROCARBONATE -- PROHIBITED