91338
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -3.0045   -0.4159    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    0.3949    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -0.2090   -0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4019    0.6275   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.1156    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.6841   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.8838    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.3619    0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8465    1.0071   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    1.1053    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.8117    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.1882   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.3425   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    1.6964   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.2753    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -1.5540   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -2.1215   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -2.2575   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.5811    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.9518    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    0.2865    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.5490   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.0846   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.8585    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1554    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.6354    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.0904    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    2.1282    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    2.4907    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.9469   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -0.3297   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91338

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
6
11
4
9
5
7
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_CONFORMER_ID>
000164CA00000008

>  <PUBCHEM_MMFF94_ENERGY>
27.8321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14937441418588750870
12932764 1 18059850671276203853
15557651 10 18059303152850126689
15775835 57 18343590641839858185
16945 1 18271235131489878870
20511035 2 18052236415508887989
20653085 51 16845020137790871504
20653091 64 18191305979058296538
21040471 1 18411412938509564862
21501502 16 18265894653648935777
21930827 45 18125999605832616234
23235685 24 18261108637982682804
2748010 2 18336825277831913837
276578 36 18411149038370205017
430814 3 18261112993222004204
5084963 1 18343026600843391729
528862 383 18187641367138299914
528886 8 18187648054586788188

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.53
1.91
1.03
0.83
0.43
0.09
-1.21
0.11
0.05
0.16
-0.27
-0.17
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.058

>  <PUBCHEM_SHAPE_VOLUME>
134.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
