757
 OpenBabel05082101303D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.8049    0.0543   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.1944   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    1.0767   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    0.0034    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.0601    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    0.8454    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.9172    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    0.9302   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.1868   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  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  END
>  <PUBCHEM_COMPOUND_CID>
757

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
3 -0.57
4 0.34
5 0.66
8 0.4
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
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>
000002F500000002

>  <PUBCHEM_MMFF94_ENERGY>
2.8548

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8789727386833431130
20096714 4 18264773335971180968
21015797 1 8141802738142565088
5943 1 7821893503554291562

>  <PUBCHEM_SHAPE_MULTIPOLES>
85.29
1.77
1
0.68
0.62
0.08
0.07
-0.08
-0.23
-0.48
-0.05
0.15
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
151.666

>  <PUBCHEM_SHAPE_VOLUME>
55.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
