86289124
  -OEChem-10081923063D

 15 14  0     1  0  0  0  0  0999 V2000
   -1.6638   -0.0215    0.0854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    1.4226   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.6249   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    1.4261    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -0.7865    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.2750   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.4948   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.0816    0.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3057   -0.7277    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.5899   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.1305   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    0.0590    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.7845    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.7905    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -1.6089   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86289124

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.38
13 0.06
14 0.4
15 0.5
2 -0.68
3 -0.68
4 -0.65
5 -0.65
6 -0.57
7 0.11
8 0.34
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0524AAE400000001

> <PUBCHEM_MMFF94_ENERGY>
3.1803

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17749383823182035463
12932764 1 18060701676101501546
24536 1 18114176475441729985
29004967 10 18408890616123241698
3248919 1 18040433270196799074
369184 2 14333404545256522815
5084963 1 17775278391447348615
5460574 1 8430313545810296702

> <PUBCHEM_SHAPE_MULTIPOLES>
159.72
4.24
1.14
0.91
1.81
0.42
0.07
-0.63
-0.32
-0.16
0.01
-0.56
-0.22
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.472

> <PUBCHEM_SHAPE_VOLUME>
101.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$