526661
 OpenBabel05082101313D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7927    0.7199    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -1.1569    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    1.2808   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.0172    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.0062   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.1451   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    1.8692    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    1.8680   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.5005   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -1.5012    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -0.8410    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    0.6969    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    0.6915   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526661

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.7
3 0.29
4 0.33
5 0.48
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0008094500000001

>  <PUBCHEM_MMFF94_ENERGY>
8.4261

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222971264898106466
16714656 1 18410298003543530628
20096714 4 18410293571052813585
21040471 1 18338797793144524005
23552423 10 18260271837025981926
29004967 10 15068339003819771992
5943 1 9565047169330062195

>  <PUBCHEM_SHAPE_MULTIPOLES>
122.35
2.47
1.34
0.62
0.69
0.04
0
-0.23
0
-0.36
0
-0.03
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
222.166

>  <PUBCHEM_SHAPE_VOLUME>
79.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
