9589
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3599    1.1833   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.1686   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    0.0294    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.1109    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    1.1743    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.2472   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -0.0453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1436   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    2.1667    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -1.7553    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.9252    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -1.7547   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -2.1943   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.0273   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9589

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.09
4 0.42
5 -0.15
6 0.16
7 -0.15
8 0.06
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 5 6 7 9 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>
0000257500000002

>  <PUBCHEM_MMFF94_ENERGY>
23.5549

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267013054110194329
12897270 3 18338801233592572372
14325111 11 18410575067594135425
16945 1 18338516313930913799
19973954 147 18411421713090983176
21040471 1 18338517430606482561
23552423 10 18260831513961031606
2748010 2 18410292518785800239
29004967 10 18190746520918509602
369184 2 18413106173420668219
5084963 1 18271803471569176002

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.62
1.51
0.6
0.94
0.02
0
0.2
0
0.01
0
-0.01
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.54

>  <PUBCHEM_SHAPE_VOLUME>
99.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
