10986786
  -OEChem-04252410143D

 10  9  0     0  0  0  0  0  0999 V2000
    0.0986   -0.5510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.0247   -1.0899 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.0203    1.0928 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -0.6706   -0.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -1.2608   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.2606    1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.7637   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.4823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3881    0.2146    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4779    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10986786

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
10 1.13
2 -0.34
3 -0.34
4 -0.34
5 -0.65
6 -0.65
7 -0.51
8 0.69
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A7A52200000001

> <PUBCHEM_MMFF94_ENERGY>
1.5684

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17917146212173732591
20653085 51 17560258971583149104
23235685 24 18131348592273012233
24536 1 17914887639513067587
5084963 1 18335419105602656032

> <PUBCHEM_SHAPE_MULTIPOLES>
161.14
3.5
1.17
1.02
2.29
0.16
0
-0.79
0
-0.22
0
-0.28
0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.211

> <PUBCHEM_SHAPE_VOLUME>
99.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$