68160
  -OEChem-04262416123D

  6  5  0     0  0  0  0  0  0999 V2000
   -0.7257    1.0516   -0.7254 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.0516    0.7254 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -0.9285    0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.9288   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -0.1232   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.1227    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  3  0  0  0  0
  4  6  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68160

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.04
2 -0.04
3 -0.56
4 -0.56
5 0.59
6 0.59

> <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>
00010A4000000001

> <PUBCHEM_MMFF94_ENERGY>
-8.6873

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230762495755329
14390081 3 9079123254106189863
16714656 1 17967812696008810053
20096714 4 10087376533420877557
20711978 78 18129929208471242157
23552449 11 17987803041456888013
29004967 10 18131061632712774504

> <PUBCHEM_SHAPE_MULTIPOLES>
121.21
3.53
1.27
0.86
0
0.15
0
-1.74
0
0
0
0
0.19
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.325

> <PUBCHEM_SHAPE_VOLUME>
81.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$