ContaminantDB: Showing structure for CHEM021036: Erythrulose

162406
  -OEChem-10231903213D

16 15  0     1  0  0  0  0  0999 V2000
    1.6282   -1.4006    0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    1.2374   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.2044   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    0.4704   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.3292    0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5651    0.9886    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -0.3886    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.6263    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -0.4827    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    1.8375    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.9461    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    1.6367    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.4946    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -2.2299    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.3807   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -0.3974    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
21
22
10
16
15
9
3
23
11
13
20
14
12
4
7
17
19
5
2
8
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.4
15 0.4
16 0.4
2 -0.68
3 -0.57
4 -0.68
5 0.34
6 0.28
7 0.45
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00027A6600000001

> <PUBCHEM_MMFF94_ENERGY>
1.6946

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341602767534358024
20096714 4 18410575110464628816
21040471 1 18272928345089591713
23552423 10 18411130342504620671
24536 1 18041830835032098682
29004967 10 17823418197593380754
5084963 1 18338795602953770449

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.88
1.34
0.87
1.35
0.18
-0.07
-0.75
-0.14
-0.49
-0.15
-0.17
-0.08
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.766

> <PUBCHEM_SHAPE_VOLUME>
88.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021036: Erythrulose

Structure for CHEM021036: Erythrulose