166084466
  -OEChem-04242409563D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.4882    0.0002    0.5556 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.0026    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.0014    1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.0008   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -0.0041   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    1.4645   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.4622   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    2.4514   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -2.4477   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.8886   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.8907   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.8735    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.8857    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.0029   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    3.3271   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.3221   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  3  0  0  0  0
  7  9  3  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166084466

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
8
11
6
9
5
10
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.4
15 0.18
16 0.18
2 -0.55
3 -0.7
4 0.28
6 -0.21
7 -0.21
8 -0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
09E63F7200000001

> <PUBCHEM_MMFF94_ENERGY>
11.1884

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761768464475123542
100427 49 17827939625540683132
12423570 1 18266765565325702274
12932764 1 18410865356566229258
13024252 1 16877667880572045906
14817 1 16954263064830038449
20645477 56 18339924823260995560
20711985 344 18268410468954317795
21524375 3 17753881723509714740
23211744 41 17318733456850735653
23418878 81 17620177750912430775
68250623 7 17680702623542971315

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.27
2.5
1.21
4.44
0.01
0.47
-0.02
-0.41
-2.37
-1.27
-0.53
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.268

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
