21680364
  -OEChem-10081923383D

 12 11  0     1  0  0  0  0  0999 V2000
    0.5099   -0.0249    0.1256 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.5520    0.1233   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -1.4538    0.6233 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6921    1.1481    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.2220   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.0146    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.2407   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.4665   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.0397    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6615    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.1517   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    0.0345   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21680364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.17
12 0.5
2 -0.77
3 -0.95
4 -0.95

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
014AD0EC00000001

> <PUBCHEM_MMFF94_ENERGY>
-16.0996

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10446201105073334667
16714656 1 17532953789717763567
20096714 4 17560226063464560241
21040471 1 18187078507357975731
24536 1 17386549277015364533
29004967 10 17346611767430316966
5943 1 17327758201136070746

> <PUBCHEM_SHAPE_MULTIPOLES>
109.72
2.2
1.08
1.05
1.27
0.06
-0.23
0.24
0.04
-0.28
0.19
-0.34
-0.32
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
180.663

> <PUBCHEM_SHAPE_VOLUME>
76.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$