60027735
  -OEChem-05102418053D

 12 11  0     0  0  0  0  0  0999 V2000
    1.9587   -0.9666   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.2385   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    0.3243    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -0.5000    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.1530   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.0567    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    1.4021    0.0004 H   2  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -1.5776    0.0004 H   2  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.2223   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.2218    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.2454   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -0.6492   -0.0009 H   2  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  ISO  3   7   3   8   3  12   3
M  END
> <PUBCHEM_COMPOUND_CID>
60027735

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
12 0.5
2 -0.57
3 -0.29
4 -0.14
5 0.14
6 0.71
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0393F35700000001

> <PUBCHEM_MMFF94_ENERGY>
5.4465

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222931678348128002
14390081 3 18200875196485629705
20096714 4 18340206396320132672
21040471 1 18266459995455899360
24536 1 18337661001279616649
29004967 10 18410575041877105322
5460574 1 9295289443402865859

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.28
0.98
0.58
1.55
0.11
0
-0.24
0
-0.48
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.217

> <PUBCHEM_SHAPE_VOLUME>
71.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$