1032
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.9849    1.2073   -0.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -1.0571   -0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.0391    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.0502   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.0610    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -0.9157    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.8384    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0562    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.9354   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.8325   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    1.2246   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1032

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.5
2 -0.57
3 0.06
5 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
3 1 2 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>
0000040800000002

>  <PUBCHEM_MMFF94_ENERGY>
0.8476

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8502116052849958707
16714656 1 18411146826530606237
20096714 4 17969226633544434236
21015797 1 10375587152580395131
21040471 1 18122898737839041153
5943 1 14668575615386820577

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2
0.99
0.72
0.77
0.09
0.06
-0.09
-0.31
-0.46
-0.07
0.17
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
159.877

>  <PUBCHEM_SHAPE_VOLUME>
60.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
