78006
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3080   -1.2960    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.2984    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    1.2020   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1969   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.0296   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.8660   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -1.8657    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.8634    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    1.8640   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    2.1419   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -2.1246   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.0308   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    0.9845   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -0.5420    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -0.5423   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78006

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.28
12 0.15
13 0.15
14 0.15
2 -0.28
3 0.28
4 -0.29
5 -0.29
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <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>
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>
1

>  <PUBCHEM_CONFORMER_ID>
000130B600000001

>  <PUBCHEM_MMFF94_ENERGY>
-3.4328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411144614828229158
18185500 45 18412822464992469815
20096714 4 18339080500782025930
21040471 1 18194683889258588900
23552423 10 17901117317116466622
29004967 10 18334299751278557865

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.58
1.51
0.62
1.08
0
0
-0.02
0
-0.38
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.476

>  <PUBCHEM_SHAPE_VOLUME>
82.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
