6590
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.2670    1.1864   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.0819   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.0228    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.2626   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.2502   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -0.0693    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.0205    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -1.2516    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -1.3272   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -2.1760    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.3551   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.2414    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.1453    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    1.1783   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6590

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.5
2 -0.57
3 0.06
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 6 anion
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
000019BE00000003

>  <PUBCHEM_MMFF94_ENERGY>
5.4044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790014372427242890
16714656 1 17690005535453761334
20096714 4 18336266738788975120
21015797 1 9295024465168679416
21040471 1 18050564045401273944
24536 1 18338219522979324425
29004967 10 18046071724595464819
5943 1 9994861138389558010

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.95
1.51
0.62
0.14
0.06
-0.02
-0.09
0.11
-0.26
0.12
-0.07
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.572

>  <PUBCHEM_SHAPE_VOLUME>
72.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
