24267
 OpenBabel05082101303D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0911    0.0078    0.0563 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.0052   -1.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    1.2356    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.3158    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.0672    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.4748    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -1.7707   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24267

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.57
2 -0.33
3 -0.77
4 -0.77
5 -0.7
6 0.5
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 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>
00005ECB00000001

>  <PUBCHEM_MMFF94_ENERGY>
-20.3949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.33

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11639378453382346362
21015797 1 17532679942571191976
5943 1 12489430546448914799

>  <PUBCHEM_SHAPE_MULTIPOLES>
81.87
1.2
1.13
1.04
0.45
0.07
0.52
-0.07
-0.3
-0.46
-0.28
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
132.458

>  <PUBCHEM_SHAPE_VOLUME>
57.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
