11902
  -OEChem-09042102233D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.2583    1.0557    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.7798   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.5002   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    0.0259   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -1.1805   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -0.8721    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.3420   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.5007    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.5920    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.1641   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   -1.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.1989    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.0509    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.0509   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -1.5766    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11902

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.15
11 0.15
12 0.15
2 -0.43
3 -0.57
4 0.05
5 -0.15
6 -0.15
7 0.81
8 -0.01
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 5 6 8 rings

> <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>
00002E7E00000001

> <PUBCHEM_MMFF94_ENERGY>
8.9311

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17385714803244869289
14325111 11 18410573998041679745
19973954 147 18410293657042142105
21040471 1 18410855503346912069
23552423 10 18188490292988306231
29004967 10 16128661855180199883
369184 2 15195282010618756615
5084963 1 18343299275500567883

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.25
1.28
0.58
1.88
0.14
0
-0.7
0
-0.02
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.483

> <PUBCHEM_SHAPE_VOLUME>
98.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$