ContaminantDB: Showing structure for CHEM004623: ALBUMIN

6432
  -OEChem-09042101123D

11 10  0     0  0  0  0  0  0999 V2000
    0.0000    1.4092    1.0818 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4014   -1.0965 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.0243   -1.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.0144    1.0936 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.5613    0.0048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.0111    1.0959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.5612    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.0277   -1.0850 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5953   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -0.2255   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.2255   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.34
10 1.02
11 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000192000000001

> <PUBCHEM_MMFF94_ENERGY>
0.3443

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13595832345481928689
137420 1 9577684719735529348
16945 1 18410855464423291493
18185500 45 18040437680780085066
21040471 1 18339640019177955493
29004967 10 17676493851560480096
369184 2 17603580829139337416
5084963 1 17831294278339586828

> <PUBCHEM_SHAPE_MULTIPOLES>
168.18
2.35
1.26
1.08
0
0.15
0
-0.17
0
0
0
0
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.074

> <PUBCHEM_SHAPE_VOLUME>
97.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004623: ALBUMIN

Structure for CHEM004623: ALBUMIN