93073
 OpenBabel05082101313D

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.0353    1.9642    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -1.1483   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9238   -0.4517    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    0.9993   -0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0126   -0.1402   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -1.1027    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    0.3935    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.9831    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -0.6082   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.8890    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -2.1506   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    1.9672   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -0.4291   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.0652   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.5100    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.6788    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.5257    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    0.8235    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.0490   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.6608   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.2283   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.9803    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.4870    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.5201    2.1964 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
93073

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00016B9100000002

>  <PUBCHEM_MMFF94_ENERGY>
34.7979

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11994705276762408647
13024252 1 17170716299818744806
137420 1 18339061787567358343
16945 1 17824009799067885583
21040471 1 17906166252830285381
21922407 69 16987143053614884363
24536 1 18059845220603957015
29004967 10 18200893789398878590
369184 2 18049408523279155346
5084963 1 17489879215103972243
68250623 7 17909586013139136823

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.25
1.51
1.27
0.32
0.42
-0.1
-0.28
0.06
0.08
0.29
0.13
-0.19
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.284

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
