279256
  -OEChem-12282221423D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.0620    1.1824    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.8600   -0.4793 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.8809    0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.1582   -0.0886 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.6036   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -0.5229   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.1232   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.1466   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.6140   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.4762   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.2799    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
279256

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.37
11 0.37
2 -0.52
3 -0.52
4 0.8
5 -0.8
6 0.3
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 donor

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000442D800000002

> <PUBCHEM_MMFF94_ENERGY>
9.2477

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.451

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17703518799451831181
20096714 4 18412834585559036228
21040471 1 17628365865591825297
24536 1 18129380406192549157
29004967 10 16877664595069763893
5460574 1 9295299330343728383

> <PUBCHEM_SHAPE_MULTIPOLES>
116.49
2.59
1.01
0.81
0.31
0.18
-0.02
-0.14
-0.16
0.04
-0.08
-0.21
-0.08
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
217.917

> <PUBCHEM_SHAPE_VOLUME>
72.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$