ContaminantDB: Showing structure for CHEM008518: Ethyleneamine polyphosphates (generic)

11642
  -OEChem-10091909323D

8  7  0     0  0  0  0  0  0999 V2000
   -1.2133   -0.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    1.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.3792    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.2043    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11642

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
2 -0.05
3 -0.3
4 0.15
5 0.4
6 0.4
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002D7A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.1002

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18194683889485546148
20096714 4 9367336050840844458
21015797 1 17981040031149056996

> <PUBCHEM_SHAPE_MULTIPOLES>
56.76
1.51
0.67
0.59
0.02
0.03
0
-0.19
0
-0.02
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
90.838

> <PUBCHEM_SHAPE_VOLUME>
40

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008518: Ethyleneamine polyphosphates (generic)

Structure for CHEM008518: Ethyleneamine polyphosphates (generic)