17000
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.5302    2.0059   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -0.2136    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.6104   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.6277   -0.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8955   -1.8442    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.8071   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.8856   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -0.1080    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.0133   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    1.0507    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.3865    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -1.7514   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.2797   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.8204    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.8454   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.9310   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.9991   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.3479    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.9071    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.7951    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.0328   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -0.7805   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    0.9683   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.0681    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    0.3717    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    2.0543    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17000

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
2
1
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000426800000002

>  <PUBCHEM_MMFF94_ENERGY>
20.4621

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8190049089294369418
13024252 1 15719684246227566454
137420 1 9564332688704165702
13839132 238 17703776042333931744
16945 1 18264773331681436558
18185500 45 18261376892986902159
21040471 1 18269266881127408927
21922407 69 17313092038660638699
23235685 24 18412263913285941693
23552333 60 17901093437145403371
23552423 10 17827915449164129070
241688 4 18194955253993210539
2748010 2 18193839228300434807
29004967 10 17970648306194741977
5084963 1 18125986183685523079
528886 8 18338526239631814542
68250623 7 17683561624067880350

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.57
1.83
1.14
0.24
0.25
-0.45
-0.24
-0.05
-0.39
0.24
0.17
-0.19
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.533

>  <PUBCHEM_SHAPE_VOLUME>
118.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
