29025
 OpenBabel05082101303D

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.3820   -2.4352   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.0790   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    1.0479    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5761   -1.0382    0.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5894    0.0229    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.0811    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    0.0463   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    0.2035   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.3346    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -0.0877   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.4150   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.0454    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -1.9424    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -0.0545    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.1137    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.7634   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.9834   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.1055   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.6454   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    0.2418    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.1168   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.1647   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.9623    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    3.0082   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.3231   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29025

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
22 0.15
3 0.12
4 0.05
6 -0.25
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
7 2 3 4 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000716100000002

>  <PUBCHEM_MMFF94_ENERGY>
37.346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16233147410022586642
13024252 1 14494650292081450696
137420 1 17394401924415008389
14128692 85 17988911237382066103
14817 1 14883611446690381813
15557651 10 17386001732845948173
16945 1 18410860945017709153
18185500 45 18059285479017525174
21040471 1 18051409874923011224
23211744 41 17604691391665413429
23552423 10 18342738516038496239
241688 4 17834394519014989224
2748010 2 18121231032271411500
29004967 10 18338793399440459635
369184 2 17622170482747282592
5084963 1 17988379151063607736
528886 8 18339915042966231033
68250623 7 18270411481754479097

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.51
2.01
1.25
0.56
0.8
-0.05
-1.1
-0.31
-1.29
-0.1
0.46
-0.08
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.034

>  <PUBCHEM_SHAPE_VOLUME>
126.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
