5459792
  -OEChem-10181905213D

 13 12  0     1  0  0  0  0  0999 V2000
   -1.5737   -1.7350    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.4572   -1.4267 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6406    1.5227    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    0.0522   -0.9007 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7060    0.7628    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -0.6296    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6712   -1.0249   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.5640   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.0305    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -0.4286    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.9297    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.3097   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.4949    0.8118 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
  3  8  2  0  0  0  0
  4  9  1  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  CHG  2   2  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5459792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
13 0.4
2 -0.9
3 -0.9
4 -0.9
5 -0.9
6 0.17
7 -0.11
8 0.91
9 0.91

> <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 3 8 anion
3 4 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>
00534F5000000001

> <PUBCHEM_MMFF94_ENERGY>
13.5703

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14529807326629473835
12897270 3 17631711842546625189
137420 1 12091744831677309075
20096714 4 18196087746579621233
20653085 51 17203333251847680825
21040471 1 18336262323604591552
21922407 69 16153703271289314552
23235685 24 18335705992164404156
24536 1 18411694396280071504
29004967 10 17131567088942583494
5084963 1 18041271080534449346

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
2.98
1.37
1.02
1.34
0.29
0.17
-0.54
0.39
-0.74
-0.25
-0.01
-0.21
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.737

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$