79096
  -OEChem-12282220593D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.0475    0.1156   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.1016    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.2074   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -1.2499    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    0.6632    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.6354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.9902   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -2.1342    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    1.2725    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    1.2738   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.1510   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.2545    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -0.1704    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.2496   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 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>
79096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
2 -0.71
3 0.11
4 -0.3
5 -0.15
6 0.26
7 0.18
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
000134F800000001

> <PUBCHEM_MMFF94_ENERGY>
4.2105

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18337113457447810604
20096714 4 18411419505329911610
21040471 1 18410855468776138150
23552423 10 18260831548679524614
29004967 10 17967824803426639545

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.81
1.29
0.59
0.06
0.35
0
-1.08
0
0.03
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.237

> <PUBCHEM_SHAPE_VOLUME>
81.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$