1031
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3921   -0.6210   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    0.6205   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.5652    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.5646    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.5512    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.6226   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    1.4208   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.5742    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.6414    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -0.4493   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -1.5068   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -1.3640    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1031

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
0000040700000003

>  <PUBCHEM_MMFF94_ENERGY>
-0.717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583523113646761619
20096714 4 9151184150789306647
21015797 1 9583522022667195561
5943 1 17687798995810463817

>  <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.83
0.93
0.65
0.15
0.02
-0.01
-0.43
-0.04
-0.03
0.02
0.02
0.03
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
123.281

>  <PUBCHEM_SHAPE_VOLUME>
54.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
