Showing structure for FDB014440 (Dihydroasparagusic acid)

440312
  -OEChem-09042107053D

16 15  0     0  0  0  0  0  0999 V2000
   -0.1224   -2.2684    0.9195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    0.6856   -0.2027 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.0376   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.2629    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    0.1937   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.3344   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.9549    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.5433   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.6036   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -1.5842   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.7398   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.6637    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    2.0324    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.4846    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    1.4731    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    0.1918   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440312

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
14 0.18
15 0.18
16 0.5
2 -0.41
3 -0.65
4 -0.57
5 0.06
6 0.23
7 0.23
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
3 3 4 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0006B7F800000002

> <PUBCHEM_MMFF94_ENERGY>
13.8766

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.282

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 16821661739256150731
20653091 64 17831866750541491209
21040471 1 18409166644696292573
23552333 60 18055635006435724921
23552449 11 17975405811915284027
5084963 1 18411707573271579197
528862 383 17823691958782739834

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
2.94
1.99
0.98
2
1.57
0.05
-1.25
-0.25
-0.49
0.61
-0.21
0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.185

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI