ContaminantDB: Showing structure for CHEM005323: DIETHYLAMINOETHANOL

7497
  -OEChem-09042105493D

23 22  0     0  0  0  0  0  0999 V2000
    3.2046   -0.0141    0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.0006   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.4425    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.9237    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.3553    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.4912   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.3259   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -1.8309   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5129    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.4347   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.6573   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    0.9292    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -2.0745   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -1.4243    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.5284   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.5057    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    2.8189    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    2.3397   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    2.9489   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.3756    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.6470   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.9127   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -0.6154   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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
  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>
7497

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
19
14
2
5
17
4
11
13
22
6
12
18
21
15
7
8
16
9
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.81
23 0.4
3 0.27
4 0.27
5 0.27
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 cation

> <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>
00001D4900000001

> <PUBCHEM_MMFF94_ENERGY>
8.0886

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17544757828831429877
12716758 59 18269274560824359346
16714656 1 18409736127411061041
20871998 184 18272376385936654791
21040471 1 18194120703124112376
23552423 10 18188773967199236518
23552449 1 18412262852350093156
29004967 10 17978228592854762675

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.34
2.19
0.65
3.01
0.64
0
-0.66
-0.08
-1.94
-0.15
-0.04
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.748

> <PUBCHEM_SHAPE_VOLUME>
102.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005323: DIETHYLAMINOETHANOL

Structure for CHEM005323: DIETHYLAMINOETHANOL