59102861
  -OEChem-04162416473D

 12 11  0     0  0  0  0  0  0999 V2000
   -0.0009    1.3573   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0177    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.6883   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.6867   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0645    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.7143   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.7144    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.1491    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.7127   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -1.7128    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.1464    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.3242   -1.0961 H   2  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  ISO  1  12   3
M  END
> <PUBCHEM_COMPOUND_CID>
59102861

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0385D68D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790886284894939595
20096714 4 17400358344043462849
21015797 1 9870305445774720250
5943 1 13633188253003742347

> <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.45
1.19
0.64
0
0.38
0.02
-0.54
-0.09
0
-0.08
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
124.806

> <PUBCHEM_SHAPE_VOLUME>
54.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$