92824
  -OEChem-05082418523D

 15 14  0     1  0  0  0  0  0999 V2000
    0.3372    1.6125    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.3842   -0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.9613    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4591    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.8599   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    0.3120   -0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5472   -0.6094    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -0.1628   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.1256   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.3861   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -1.6237   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.6446    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    2.2085   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -1.6910   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6752    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92824

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
6
12
3
11
7
9
8
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.4
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00016A9800000001

> <PUBCHEM_MMFF94_ENERGY>
4.686

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336818779546420896
12932764 1 16988560203796588984
23552423 10 18113908104415605078
29004967 10 18341895199093856096
5084963 1 17895196636042322077
5460574 1 9727640504972314043

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
4.02
1.23
0.73
0.5
0.12
0.01
-0.69
-0.29
-0.09
0.03
-0.02
-0.02
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.346

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$