ContaminantDB: Showing structure for CHEM013183: Ethane, 1,2-diethoxy-

12375
  -OEChem-10091910313D

22 21  0     0  0  0  0  0  0999 V2000
    1.7936    0.2920   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.2920   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.4718   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    0.4719   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.5435    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.5433    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.3240   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -0.3240   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.1230   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.1128    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    1.1230   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    1.1131    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -1.1619    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.1981   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    1.1619    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    1.1981   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.2886    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    0.9581   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    0.9937    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    0.2887    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -0.9582   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.9938    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
12375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
32
28
18
33
12
5
21
4
11
26
27
13
19
14
29
10
25
7
17
30
1
15
24
22
3
23
35
34
8
6
9
20
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
3 0.28
4 0.28
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000305700000002

> <PUBCHEM_MMFF94_ENERGY>
7.97

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16588024606182457820
12932764 1 15625647319902354572
14325111 11 18410575054619465314
190213 19 16226049980866117187
20719005 15 18410856563950626602
22485316 2 18260543420471340363
5460574 1 9295285045113651202

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
8.35
0.78
0.59
0
0
0
0
-0.01
0
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.399

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013183: Ethane, 1,2-diethoxy-

Structure for CHEM013183: Ethane, 1,2-diethoxy-