811
  -OEChem-04262408453D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.9460    0.3774   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.6569   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    0.0245    1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.2103    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -0.2395   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6150   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0511    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.4220   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -1.8878   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    0.6287   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -1.0706   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -2.6944   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.1700    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    0.5811    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    2.3541   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
14
9
16
10
4
7
3
8
13
2
11
12
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
12 0.15
13 0.15
14 0.5
15 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.2
6 -0.12
7 0.66
8 0.71
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 1 3 7 anion
3 2 4 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000032B00000001

> <PUBCHEM_MMFF94_ENERGY>
11.1203

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 13758355583041927481
18185500 45 18060414716171842509
20096714 4 18272090547304559934
20653085 51 16270826561463362120
21040471 1 18268711786927583022
24536 1 17314249824731649847
29004967 10 18261116227279604562
5084963 1 18201721807332172870

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.31
1.36
0.91
1.01
0.31
0.14
-0.71
0.34
-0.76
-0.11
0.31
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.345

> <PUBCHEM_SHAPE_VOLUME>
97.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$