Showing structure for FDB004707 (2-Butenoic acid methyl ester)

638132
  -OEChem-10012102343D

15 14  0     0  0  0  0  0  0999 V2000
   -1.5412    0.7739   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -0.2687    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.4665   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.3230    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.1989   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.3100    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.5507   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -1.3543    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.0079    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.4175    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.0084   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.2800   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    1.1827    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.2795    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638132

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.57
3 -0.29
4 -0.14
5 0.14
6 0.71
7 0.28
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BCB400000001

> <PUBCHEM_MMFF94_ENERGY>
8.6151

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13686296872233270840
14325111 11 18410855430211142241
14390081 3 18273210911183453704
16714656 1 18407760330627482845
20096714 4 18408322185343112112
21040471 1 18410573959413373830
29004967 10 15068341194353313204
5460574 1 9295287244231975712

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.5
0.96
0.59
0.88
0.24
0
-0.82
0
-0.23
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
242.084

> <PUBCHEM_SHAPE_VOLUME>
85

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI