8076
  -OEChem-04192423363D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.6128    0.3157    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -0.1923    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.4226    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -0.5439   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.5459   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.2972    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.0661    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.0701   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.1690   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.1916    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2135    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.1736   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.3346   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.9377    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.9597   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.7152    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8076

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001F8C00000003

> <PUBCHEM_MMFF94_ENERGY>
5.0745

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272085011239642329
16714656 1 18410292519017869773
29004967 10 18411987970026661338
5460574 1 9223234043876915875

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
4.66
0.76
0.58
0.02
0.01
0
-0.3
0
0.05
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.343

> <PUBCHEM_SHAPE_VOLUME>
76.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$