67521
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1000   -1.4501   -0.6690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7263    0.6203 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.3971    0.6496 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.9412    0.2330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.7576   -0.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -0.1063    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.8132   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.5219    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.1986   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.9448   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -1.2668    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67521

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.23
4 -0.23
6 0.46
7 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 3 4 5 6 7 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>
000107C100000002

>  <PUBCHEM_MMFF94_ENERGY>
-11.9699

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18262243222308259524
18185500 45 15167692665317076228
20211469 60 17908984649167200416
20651381 6 18048035465141955929
20711978 78 17773866506890404300
23235685 24 18193835070693061601
241688 4 18408886204891083353
528862 383 15167732269416410000
66348 1 18266458900223414628

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.3
2.64
2.4
0.94
0.17
0.03
-0.01
-0.09
0.02
-0.02
0.04
-0.08
-0.03
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.618

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
