281853
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.5012   -1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -0.5100   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -0.1698    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    1.3026   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    1.1268    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.1438    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    0.2163   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -1.4501   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.4499    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    1.8036   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.8041    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.9468    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -0.3002   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.8523   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    0.8525    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
281853

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
13 0.15
2 -0.57
3 -0.06
4 0.14
5 0.2
6 -0.29
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 1 3 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00044CFD00000003

>  <PUBCHEM_MMFF94_ENERGY>
-1.0535

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18338797922278288545
21040471 1 18050286161001411428
23552423 10 18188490297251560071
29004967 10 18408606971765975411

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.66
1.21
0.59
1.24
0.24
0
-0.43
0
-0.2
0
0.04
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
308.851

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
