8117
  -OEChem-04192422383D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.0007   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.2975   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.2978    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    0.4038    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    0.4032   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.5028    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.5029   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.0504   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0516    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.0500    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    1.0512   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -1.1697   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -1.1322    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.1698    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.1322   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    0.8216   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    0.8219    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8117

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
18
15
1
19
3
13
2
10
9
5
14
17
16
8
12
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
16 0.4
17 0.4
2 -0.68
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001FB500000004

> <PUBCHEM_MMFF94_ENERGY>
8.4873

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575084668405633
14325111 11 18410573985151607042
14390081 3 18411416211090177537
5460574 1 9295289443334261602

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
5.84
0.75
0.57
0
0.03
0
-0.17
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
219.076

> <PUBCHEM_SHAPE_VOLUME>
84.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$