59035281
  -OEChem-05032422013D

 13 12  0     0  0  0  0  0  0999 V2000
    1.8619    0.7095   -0.1868 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8813    0.3506    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.1581   -0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -0.5308    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -0.6874   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.3244   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   -0.5624    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -0.6419   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.6653    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.4682    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7766   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.7991    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.1857   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
59035281

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.42
10 0.57
11 0.57
12 0.36
13 0.36
2 -0.18
3 -0.82
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 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>
1

> <PUBCHEM_CONFORMER_ID>
0384CE9100000001

> <PUBCHEM_MMFF94_ENERGY>
4.2864

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790589421092391067
20096714 4 18410576218787698112
21015797 1 7925614601626335938
29004967 10 11959728278595347334
5460574 1 9295289443328993363

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
2.63
0.84
0.61
0.83
0.05
0
-0.49
-0.08
-0.24
-0.03
-0.03
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
143.165

> <PUBCHEM_SHAPE_VOLUME>
59.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$