6004
  -OEChem-04262403023D

 13 12  0     0  0  0  0  0  0999 V2000
    0.9594    0.0824    0.0086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.4686    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -1.2799   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.8169   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.7147    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.4513   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.3168    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.1314    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.0371   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.3634   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -1.0111   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -0.9186    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.9948    0.5398 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  2  0  0  0  0
  2  6  1  0  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6004

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
13 0.5
2 -0.46
3 -0.68
4 -0.65
5 -0.65
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <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>
0000177400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.3978

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 17241336891993273437
21040471 1 18339361984438439399
23552449 11 17418088810749322483
24536 1 18114178661680141469
29004967 10 17895202051911731882
5084963 1 18335422335702743371
5460574 1 9367348132752380323
5943 1 15477545346072850252

> <PUBCHEM_SHAPE_MULTIPOLES>
124.43
3.43
0.98
0.95
2.68
0.15
0.04
0.52
0.02
-0.42
-0.05
-0.46
-0.28
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
212.872

> <PUBCHEM_SHAPE_VOLUME>
83.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$