1990
  -OEChem-04232414173D

 10  9  0     0  0  0  0  0  0999 V2000
    1.9089   -0.0435    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    1.3276    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.7068   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.0984   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.6756    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.6449    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -0.2189   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -1.7190   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.7169    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.6366    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  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
M  END
> <PUBCHEM_COMPOUND_CID>
1990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.44
10 0.4
2 -0.57
3 -0.39
4 0.57
5 0.06
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 donor

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000007C600000001

> <PUBCHEM_MMFF94_ENERGY>
6.4541

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295297139915753475
16714656 1 18343027708939738006
20096714 4 17833834867586063776
21015797 1 9654989179071647667
29004967 10 18336271240109873851
5460574 1 9295298239253398883
5943 1 12906265880201518901

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
2.03
1.05
0.56
0.35
0.32
0
-0.5
0
-0.15
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
150.972

> <PUBCHEM_SHAPE_VOLUME>
57.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$