68982
  -OEChem-05122408363D

  6  5  0     0  0  0  0  0  0999 V2000
    0.8952    1.4738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -1.4755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    0.0017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.3325    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68982

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.32
2 -0.32
3 -0.38
4 0.66
5 0.18
6 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00010D7600000001

> <PUBCHEM_MMFF94_ENERGY>
0.0337

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294127259480613219
16714656 1 17187575940193081278
20096714 4 18195528318520780345
21015797 1 8790888471080551657
5943 1 10713588430012480080

> <PUBCHEM_SHAPE_MULTIPOLES>
93.87
1.87
1.81
0.67
0.98
0
0
0
0
-1.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
136.115

> <PUBCHEM_SHAPE_VOLUME>
70.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$