65290
 OpenBabel05082101303D

 15 15  0  0  1  0  0  0  0  0999 V2000
    0.4446   -1.5041    0.3202 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    1.4972    0.4417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    1.4432   -0.3497 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0314   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2702   -1.3354   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.1493    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.0170   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.0701   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.2562    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -1.3137   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -0.2355    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.1457    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -0.0277    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -0.8446   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.9131   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65290

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000FF0A00000005

>  <PUBCHEM_MMFF94_ENERGY>
2.1532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410298020623062540
18185500 45 18410009927175705707
21040471 1 18266456507905622708
23235685 24 18267299841993416621
23552423 10 18117276076029757396
241688 4 18194398024988695891
29004967 10 16917076563729453100
5084963 1 18200312246310330963
66348 1 17834116338130546668

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.61
2.94
1.92
0.76
0.98
0.01
-0.02
-0.16
0.16
-0.44
-0.09
-0.03
-0.04
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
254.102

>  <PUBCHEM_SHAPE_VOLUME>
107.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
