5325911
 OpenBabel05082101313D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.4824    0.9632   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    0.5796    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    0.1423   -0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2981   -1.2100    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.2759   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.7507    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.1667    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.1166    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.0923   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -1.2423    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -2.0370   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.6389   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -1.8803    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.7470   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.9122    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.0801    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.3030   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.3866    0.4257 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  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5325911

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 1 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0051445700000003

>  <PUBCHEM_MMFF94_ENERGY>
3.9628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855477498006504
14390081 3 18131347514025321944
16714656 1 18335421274640112468
20645464 45 18129933589901996896
21040471 1 18410298007859518967
23235685 24 18410289194491746932
23552423 10 18115587196373825694
29004967 10 14707200028852268396
369184 2 17846214505315948954
5084963 1 18411135874290219840

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.72
1.21
0.63
1.38
0.28
0.01
-0.54
-0.23
-0.26
-0.03
0.05
0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.675

>  <PUBCHEM_SHAPE_VOLUME>
93.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
