ContaminantDB: Showing structure for CHEM017867: Erythritol

222285
  -OEChem-09032120333D

18 17  0     1  0  0  0  0  0999 V2000
    0.9400   -0.9642   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -1.4335    0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.4937    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.9795   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.4595    0.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7316   -0.1953    0.5195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5975    0.8091    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.7703   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.2331    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    0.1899    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    1.5822   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    1.2206    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    1.7461   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.3529   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -1.7578   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -1.2397    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.1220   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    1.3774    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222285

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
15 0.4
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0003644D00000002

> <PUBCHEM_MMFF94_ENERGY>
14.5103

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18341607118310134465
20096714 4 18262231127769998873
21040471 1 18114185172840019169
23235685 24 18412537691475880433
23552449 1 18263643029501674289
24536 1 17917156008925608626
29004967 10 17775014500214369530
5084963 1 18197221553763927032

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
3.36
1.22
0.81
0.52
0.19
0.11
-1.18
-0.01
-0.39
0.01
0.06
0.12
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
256.459

> <PUBCHEM_SHAPE_VOLUME>
90.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017867: Erythritol

Structure for CHEM017867: Erythritol