5324797
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0833    1.7081   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.4950   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.8294    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -0.1675    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.0590    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.2101   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.2950    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -0.9721   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.7818   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.9277   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -1.7799   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.3645   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -1.4185    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    1.3963   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    1.3968    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524    0.2944    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5324797

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.15
2 -0.57
3 -0.57
4 0.05
5 0.29
6 -0.11
7 0.59
8 0.18
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00513FFD00000002

>  <PUBCHEM_MMFF94_ENERGY>
11.09

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340755014257675506
12932764 1 17631453538944765357
14128692 85 18409454699831880620
14325111 11 18410574023827346752
16945 1 18338516322457525380
19973954 147 18337673139010403241
20653091 64 18189049957439471888
21040471 1 18122343742318071716
23552423 10 18260550064653670588
2748010 2 18338515343157398836
29004967 10 18411138073440076080
5084963 1 18270964660298475971

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.21
4.13
1.6
0.61
0.19
0.31
0
-0.98
0
0.03
0
-0.02
0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.745

>  <PUBCHEM_SHAPE_VOLUME>
109.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
