159940
  -OEChem-05062414203D

  7  6  0     1  0  0  0  0  0999 V2000
    0.8884    0.0000    0.0315 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.0000   -0.4472 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.3582   -1.1818   -0.6820 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3178    1.2840   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -0.1022    1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -1.2615    0.0606 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6396    1.2614    0.0611 O   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  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
M  CHG  2   3  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
159940

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.45
2 0.8
3 -0.82
4 -0.82
5 -0.82
6 -0.9
7 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000270C400000001

> <PUBCHEM_MMFF94_ENERGY>
3.6773

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.364

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17832151523831519614
20096714 4 18261395503217391373
21040471 1 18195520398764486949
24536 1 18339627997532748237
29004967 10 18340215072470607718
5943 1 11019377710881538218

> <PUBCHEM_SHAPE_MULTIPOLES>
122.41
2.15
1.32
0.96
0.51
0.06
-0.29
0
0.12
0.14
0.17
-0.32
-0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.461

> <PUBCHEM_SHAPE_VOLUME>
81

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$