136880
  -OEChem-09042105443D

 11 11  0     0  0  0  0  0  0999 V2000
   -1.4577   -0.3318    0.0971 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.4330    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.3552   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    0.9786   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    1.1414   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.6559   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -0.5796    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -1.7358   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.2072    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    1.8080   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.1016   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136880

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.33
10 0.15
11 0.15
2 0.14
3 0.23
4 -0.29
5 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000216B000000001

> <PUBCHEM_MMFF94_ENERGY>
2.6719

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511167551926044899
16714656 1 18339091461796982878
20096714 4 17834400390193064985
21015797 1 9295280642793336768
21040471 1 18050850214914343649
5943 1 10731075436618757949

> <PUBCHEM_SHAPE_MULTIPOLES>
106.75
1.58
1.48
0.64
0.26
0.05
0
0.04
0.07
-0.06
-0.06
0.02
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.69

> <PUBCHEM_SHAPE_VOLUME>
68.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$