5257127
  -OEChem-05231319173D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.5979   -0.6926    0.1535 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5013    1.3004   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.0354    0.1988 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.6823   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.0391   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.8605   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -1.6450    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.9434   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.5099    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.2136    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5257127

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
10 0.45
2 -0.9
3 -0.85
4 0.4
5 0.91
8 0.45
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
005037A700000001

> <PUBCHEM_MMFF94_ENERGY>
2.7285

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9799421009279588515
16714656 1 18270971248984055886
20096714 4 17907016175387173416
21015797 1 9654991360899229303
5943 1 13468966390501638297

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
1.93
1.03
0.58
0.6
0.23
-0.02
-0.22
0.19
-0.23
-0.03
0.03
-0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
152.421

> <PUBCHEM_SHAPE_VOLUME>
56.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$