6920
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.7486   -1.4111    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    1.1617    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.0963   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    1.1572   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    0.1164   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.7268   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.2009   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.6465    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    2.1950   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    1.3906   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -1.7775   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.9813   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -1.7771    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.2374    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6920

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
14 0.15
2 -0.57
3 -0.05
4 -0.15
5 0.59
6 -0.15
7 0.06
8 -0.11
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00001B0800000002

>  <PUBCHEM_MMFF94_ENERGY>
11.7159

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337951302488058151
14325111 11 18410574011264250208
14390081 3 18343016700806793409
18185500 45 18339641131447930146
21040471 1 18338516460207513828
23552423 10 18333454231110841638
24536 1 18338219523121742725
29004967 10 18411139117185648810
5084963 1 18272092750564779978

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.4
1.5
0.62
0.64
0.16
0
0.08
0
0.1
0
-0.03
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.88

>  <PUBCHEM_SHAPE_VOLUME>
98.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
