Livestock Metabolome Database: Showing structure for LMDB00026 (Acetoacetic acid)

96
  -OEChem-09232116193D

13 12  0     0  0  0  0  0  0999 V2000
   -1.2113   -1.2087    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.8243    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.1537   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8018   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.0168    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    0.7124   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.0407   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.6090    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.2302   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.5141    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.1237   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    0.0183    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.3187    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.5
2 -0.65
3 -0.57
4 0.12
5 0.45
6 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 anion
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000006000000001

> <PUBCHEM_MMFF94_ENERGY>
4.8564

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.702

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18131066056270879865
16714656 1 18041283171094189069
20096714 4 18409168783711247225
21040471 1 18334862696936998733
24536 1 18261392290528911565
29004967 10 18409454699515479944
5460574 1 9151173155847160685

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
3.18
1.16
0.62
0.4
0.22
-0.01
-0.61
0.11
-0.07
0.02
0
-0.01
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.266

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00026 (Acetoacetic acid)

Structure for LMDB00026 (Acetoacetic acid)