41569
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3795   -1.4292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    0.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.2107   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1827    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.9307    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.9307   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    0.3363    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    0.3375   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.1956   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -0.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41569

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.24
16 0.18
2 -0.28
3 -0.04
4 -0.04
5 0.05
6 -0.15
7 0.18
8 0.18
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_CONFORMER_ID>
0000A26100000001

>  <PUBCHEM_MMFF94_ENERGY>
2.3679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267570330633649546
137420 1 10930137416896386636
14128692 85 18343582932152100206
21040471 1 18050286165328040229
23552423 10 18264208174172847438
29004967 10 18338800009300338546
5084963 1 18201434757693757387

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.19
1.8
0.62
1.09
0.64
0
-0.88
0
-1.2
0
-0.04
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.211

>  <PUBCHEM_SHAPE_VOLUME>
100.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
