82757
  -OEChem-12282221363D

 20 20  0     0  0  0  0  0  0999 V2000
    0.7467    0.7334    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.3644    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.4288   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    1.0448    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.3329    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    0.3828   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795   -1.5103   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.9862   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    0.9727   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.4887    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.5833    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.5886   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -2.5502   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.5398   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.4422    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    1.9798   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    0.4460   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.1138    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    2.1161   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    2.1148    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82757

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
5
9
15
6
14
8
16
10
2
11
4
12
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.18
13 0.15
14 0.15
2 -0.57
3 0.05
4 0.06
5 0.59
6 -0.04
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 1 3 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001434500000001

> <PUBCHEM_MMFF94_ENERGY>
8.4341

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18341613745449609077
12932764 1 17531240617436661623
13380535 21 18339093639166196615
13380535 76 18410570686727655939
14325111 11 18410856576840803232
14390081 3 18412825802192686241
14897335 6 18411693288173227933
15775835 57 18412548725257315885
16945 1 18266741272869512578
170605 34 18334576836714347873
19973954 147 18410858758663181544
21040471 1 18338799043401961318
23402655 69 18270952454550378485
23552423 10 18407760322122217046
2748010 2 18410580603812300350

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.95
1.62
0.6
2.13
0.07
0
-2.12
0
-0.43
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.982

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$