8857
  -OEChem-04202406543D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.2577   -0.4782   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.4499    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.3197    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    0.0789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.0053    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.0804    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    1.0807   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    0.3609    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -0.9687   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.9690    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.6188   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.6175    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.5553   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8857

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.66
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <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>
0000229900000001

> <PUBCHEM_MMFF94_ENERGY>
2.2216

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294988177206305730
20096714 4 18340207504437558272
21040471 1 18194402418666457856
23552449 11 18334562538852596186
24536 1 18410563003115325601
29004967 10 18339360769026024282
5460574 1 9295286144667593923

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.36
1.07
0.58
1.46
0.16
0
-0.76
0
-0.47
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
197.193

> <PUBCHEM_SHAPE_VOLUME>
73.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$