62682
  -OEChem-04232417373D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.4594   -0.0111   -0.0499 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.0117   -0.0487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.0020    0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.1490    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.1567    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    1.1843   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -1.3247   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.1782   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    1.3275   -0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    0.1657    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -0.8714    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62682

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.67
10 0.5
11 0.5
2 1.67
3 -0.37
4 -0.68
5 -0.68
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 6 7 anion
4 2 5 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000F4DA00000001

> <PUBCHEM_MMFF94_ENERGY>
3.0537

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 16271923822174782339
15310529 11 17676782993180336678
21040471 1 17775013383391055579
23235687 12 18410856589709848405
24536 1 18131068233787267020
29004967 10 18341614785032109360
5084963 1 18339910623581903578

> <PUBCHEM_SHAPE_MULTIPOLES>
151.83
3.46
1.17
1.1
0
0
0.19
0
0.68
0
-0.44
0
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.727

> <PUBCHEM_SHAPE_VOLUME>
99.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$