159055
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.5236    0.3669    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    0.2884    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.5208   -0.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6028   -1.2103    0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0159   -0.5640   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.7483   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.1836    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.0317    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.5153   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.1276    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.9190   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -1.7778    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.2453   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.8477   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -2.6478   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -2.0000   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -0.9376    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.1053    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.0122   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.1571    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.5824   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.7384    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    1.1504    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.1710    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.2768   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.9524   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    2.6250   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
159055

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00026D4F00000001

>  <PUBCHEM_MMFF94_ENERGY>
45.5559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17059765714998756366
12423570 1 12422631371166221126
13024252 1 15800102487933614696
137420 1 14041462299427463767
15557651 10 18343009008662726072
16945 1 18270977781365510386
369184 2 15648437035393806496
5084963 1 18337934723750752232
68250623 7 16696424186418110912

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.05
1.72
1.52
0.05
0.02
-0.01
0.43
-0.35
0.01
0.3
-0.11
0.07
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.959

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
