9777
  -OEChem-04262410143D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.3199    0.7868    1.5989 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.8198   -0.1561 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.4768   -1.7457 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    1.6504   -0.1520 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -1.6476    0.4849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.6354   -1.3049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.2559    0.6164 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.4092    1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -1.7970   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    0.6636    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.5213   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -0.4794    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -0.6942    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -1.1941    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9777

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.68
11 0.74
12 1.02
13 0.66
14 0.5
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 acceptor
1 9 acceptor
3 8 9 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000263100000001

> <PUBCHEM_MMFF94_ENERGY>
5.7307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12138922573280022440
13024252 1 13913455858852544578
137420 1 11368444748129285929
16945 1 18410566288681001982
18185500 45 18341056318829587055
21922407 69 18060146474047406250
241688 4 17905897976393810922
2748010 2 18050568439184596278
29004967 10 18116441520966204713
369184 2 17417517017358115947
5084963 1 18054528918827844755

> <PUBCHEM_SHAPE_MULTIPOLES>
204.88
2.66
1.57
1.18
0.17
0.05
0.11
-0.6
-0.38
-0.18
0.06
-0.06
0.08
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.257

> <PUBCHEM_SHAPE_VOLUME>
115.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$