5236
 OpenBabel05082101303D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.7894   -0.0508    0.0106 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.6138    0.0077 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.3030   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.7927   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.0527   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    1.4345    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.3966   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5236

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.34
2 -0.9
3 -0.9
4 0.23
5 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000147400000001

>  <PUBCHEM_MMFF94_ENERGY>
1.8639

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.277

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221029527342549927
20096714 4 18409449189061986968
21015797 1 8932417612118676425
5943 1 11099558174518402943

>  <PUBCHEM_SHAPE_MULTIPOLES>
83.89
1.74
1.06
0.55
0.33
0.22
0
-0.24
-0.01
-0.15
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
151.816

>  <PUBCHEM_SHAPE_VOLUME>
53.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
