4156
  -OEChem-05082413503D

 12 11  0     0  0  0  0  0  0999 V2000
    0.4323   -0.1864   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.7183    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.8777   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.8797    1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.1657    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.0598    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    0.7522    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.7653   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.7639    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.5583   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    0.8159    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -0.5596    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4156

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.38
2 -0.46
3 -0.65
4 -0.65
5 0.11
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000103C00000001

> <PUBCHEM_MMFF94_ENERGY>
3.9679

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.165

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17700692036645412365
20096714 4 18339920531997816704
24536 1 17987228937594809193
29004967 10 17843982363346161350
5943 1 10932825435274551554

> <PUBCHEM_SHAPE_MULTIPOLES>
109.72
2.19
1.11
1.01
1.13
0.04
0
0.7
0
-0.36
0
-0.21
-0.4
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
183.437

> <PUBCHEM_SHAPE_VOLUME>
76

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$