Showing structure for FDB007029 (But-3-en-2-one)

6570
  -OEChem-10201915423D

11 10  0     0  0  0  0  0  0999 V2000
   -0.5303   -1.3161   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.7357   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.0880    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.6590   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.0094    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    1.7654    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    0.7378   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.3028    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.7423   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.5668   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -1.0728    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6570

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
11 0.15
2 0.06
3 0.49
4 -0.14
5 -0.3
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000019AA00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5871

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221862952956304418
16714656 1 18334019362976208236
20096714 4 18408886226239481528
21015797 1 9652816526804542805
21040471 1 18410856525306554880
24536 1 18266728267850984636
29004967 10 15213019332356353056
5460574 1 9295287239921262112
5943 1 10834336973263743303

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.29
1.06
0.6
0.36
0.26
0
-0.44
0
-0.22
0
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
172.33

> <PUBCHEM_SHAPE_VOLUME>
63.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI