ContaminantDB: Showing structure for CHEM009622: Ethanol, 2,2'-[(1-methylethyl)imino]bis-

8498
  -OEChem-10091917093D

27 26  0     0  0  0  0  0  0999 V2000
    3.3218    0.8900   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -3.1819   -0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    0.4226    0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.7811   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.8386   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.0166    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    2.2911   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    0.2834    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    0.4843    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.7927   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.3436   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9308   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    0.4717   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -1.3615    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.2934    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    2.5858   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    2.8395    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    2.6408   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.7961    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    0.7448    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.5444    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.5882    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    0.9937    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -1.5880   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -1.6527   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    0.6721    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -3.4125    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 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
M  END
> <PUBCHEM_COMPOUND_CID>
8498

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
8
14
10
13
1
9
12
6
7
16
2
4
15
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 0.28
2 -0.68
26 0.4
27 0.4
3 -0.81
4 0.27
5 0.27
6 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000213200000003

> <PUBCHEM_MMFF94_ENERGY>
18.8262

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18195804076959044366
14648413 74 17760929541641060969
161256 15 18048333149699827049
20711985 344 18053369187574745122
20871998 184 18265625461824978626
21040471 1 18410847755220784888
23211744 41 18042125366846675649
23552423 10 17980194184832728413
23552449 1 18051125092932245856
2748010 2 18264205816304419132
3250762 1 17975702679975792153
5084963 1 18273493472481039008
81228 2 17980748660578525466

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.36
2.65
0.81
1.05
2.13
-0.03
-2.17
-0.18
0.16
0.64
-0.06
0.06
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.012

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009622: Ethanol, 2,2'-[(1-methylethyl)imino]bis-

Structure for CHEM009622: Ethanol, 2,2'-[(1-methylethyl)imino]bis-