6497
  -OEChem-04242402383D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.0001    0.2050    0.1056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.6168   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.6168   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0292    1.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5339   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -0.2673   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.2673   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.7838   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.4498    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.8891   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.4498    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    0.7838   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.8891   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6497

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
2 -0.46
3 -0.46
4 -0.65
5 -0.65
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000196100000001

> <PUBCHEM_MMFF94_ENERGY>
2.9514

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.166

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11097855194015287919
16714656 1 18411134701869623743
24536 1 18052236673644821175
29004967 10 18408610274574804874
5460574 1 12323957989364850599
5943 1 17698487399820229089

> <PUBCHEM_SHAPE_MULTIPOLES>
124.43
3.17
0.97
0.95
0
0.29
0.37
-0.85
-0.26
0
-0.21
0
0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.961

> <PUBCHEM_SHAPE_VOLUME>
84.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$