57204762
  -OEChem-04242400123D

 11 10  0     0  0  0  0  0  0999 V2000
   -2.5745   -0.3062    0.0016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    0.5067    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.3536    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.3478   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5009   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -1.0023    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.9879   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.1478    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    1.1414   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2190    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -0.3800   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57204762

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
7
4
9
6
5
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.17
10 0.4
11 0.18
2 -0.29
3 -0.68
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 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>
1

> <PUBCHEM_CONFORMER_ID>
0368E01A00000003

> <PUBCHEM_MMFF94_ENERGY>
-0.3503

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289438896960453
16714656 1 18410575102127882271
20096714 4 18410856602726800968
29004967 10 14764352655916897207
5460574 1 9223234043855803873

> <PUBCHEM_SHAPE_MULTIPOLES>
95.01
3.72
0.76
0.6
0.56
0.01
0
-0.44
-0.01
0
0
0.08
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
152

> <PUBCHEM_SHAPE_VOLUME>
68.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$