33344
  -OEChem-05052423553D

 12 12  0     0  0  0  0  0  0999 V2000
   -3.1004    0.0418   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.4995    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.6121   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.7631    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.2926   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.0845   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    0.0328    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    0.5660   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.9162    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.9166   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.0988   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33344

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.14
12 0.15
2 -0.09
3 -0.57
4 -0.37
5 0.62
6 0.3
7 -0.14
8 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
5 2 4 5 7 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>
1

> <PUBCHEM_CONFORMER_ID>
0000824000000001

> <PUBCHEM_MMFF94_ENERGY>
6.353

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341890848307822495
21040471 1 18266741470358802464
23235685 24 18336541736970951061
23552333 60 18343022164142103905
23552423 10 18262521385954790799
29004967 10 18260554445726131937
5084963 1 18129658578471349475

> <PUBCHEM_SHAPE_MULTIPOLES>
159.51
3.36
1.67
0.61
1.55
0.06
0
-0.45
0
-0.77
0
0.05
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.461

> <PUBCHEM_SHAPE_VOLUME>
101.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$