61172
  -OEChem-04242417353D

  9  8  0     0  0  0  0  0  0999 V2000
    1.6276    1.1100   -0.2630 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.1098   -0.2629 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.0925   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.0927   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.0020    0.0645 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.0022    0.0646 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0305    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8554    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.9537    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
61172

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
5
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.52
2 -0.52
3 -0.52
4 -0.52
5 0.8
6 0.8
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 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>
3

> <PUBCHEM_CONFORMER_ID>
0000EEF400000001

> <PUBCHEM_MMFF94_ENERGY>
7.542

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.606

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 16008748008879430200
20096714 4 18114179675160775433
21040471 1 18194392304097720593
24536 1 18338499898512985581
29004967 10 18120100734386766291

> <PUBCHEM_SHAPE_MULTIPOLES>
110.62
2.37
1.17
0.73
0
0.02
0.18
-0.02
-0.44
0
-0.19
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.224

> <PUBCHEM_SHAPE_VOLUME>
69.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$