135399895
  -OEChem-10091913013D

 16 15  0     0  0  0  0  0  0999 V2000
   -2.7927    0.5791   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.5785    0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.6757   -0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    0.6738    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.1534   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.1533    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.0988   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.1018    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.5296   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -1.7064   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.7642   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.5351    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -1.7675    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -1.7088    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.2414   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    1.2392    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135399895

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
15 0.4
16 0.4
2 -0.34
3 -0.51
4 -0.51
5 0.39
6 0.39
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 anion
1 2 anion
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
081209D700000002

> <PUBCHEM_MMFF94_ENERGY>
16.4449

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 17604152515098430219
23552333 60 16486970648658119503
23552423 10 14835302951662170261
24536 1 18338535082811299328
29004967 10 18131361803413060226
5943 1 15502658264206950606

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.24
1.08
1.04
0
0.23
0
-0.86
0
0
0
0
0.29
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.753

> <PUBCHEM_SHAPE_VOLUME>
91.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$