ContaminantDB: Showing structure for CHEM015041: sodium Trimetaphosphate

510
  -OEChem-10201915563D

15 15  0     0  0  0  0  0  0999 V2000
   -1.5632    0.6664   -0.1213 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.0323   -0.1224 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.6372   -0.0062 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876    1.4839   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.8714   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -0.5580   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.6844    1.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    1.0946    1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -2.8137   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    1.1721   -0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.8159   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -2.0692    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.4935    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.9653    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -3.4376   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
510

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.51
10 -0.7
11 -0.7
12 -0.7
13 0.5
14 0.5
15 0.5
2 1.51
3 1.51
4 -0.54
5 -0.54
6 -0.54
7 -0.77
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000001FE00000001

> <PUBCHEM_MMFF94_ENERGY>
-33.392

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17690012136565151382
12423570 1 11626735079206914671
137420 1 14749625968930861906
14817 1 16760789944821121234
16945 1 18124333622051221190
20711985 344 17688020233912779836
21040471 1 18339352093086669284
21947302 44 17970894571515045349
23418878 81 18339361868315924079
241688 4 17185877190417369345
2748010 2 18410581720398101060
5084963 1 18410856598294508241

> <PUBCHEM_SHAPE_MULTIPOLES>
205.68
2.64
2.62
1.27
0.57
1.82
0.47
-1.98
-0.4
-0.55
-0.42
-0.01
0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.369

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015041: sodium Trimetaphosphate

Structure for CHEM015041: sodium Trimetaphosphate