ContaminantDB: Showing structure for CHEM003174: Diethylamine

8021
  -OEChem-10042218443D

16 15  0     0  0  0  0  0  0999 V2000
   -0.0004   -0.3186   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.5076   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.5073    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.3483    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.3480    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    1.1597   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.1470    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.1462    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    1.1602   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.9224   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -0.9963    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.9813   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    0.2872    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.9804   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -0.9967    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    0.2878    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8021

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.36
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00001F5500000001

> <PUBCHEM_MMFF94_ENERGY>
-8.1099

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289438865337920
16714656 1 18407760339343959551
20096714 4 18410575123470973256
29004967 10 16271931514545657006
5460574 1 9223232944460240128

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
3.74
0.77
0.6
0
0.04
0
-0.62
0.01
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.604

> <PUBCHEM_SHAPE_VOLUME>
69.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003174: Diethylamine

Structure for CHEM003174: Diethylamine