9259
  -OEChem-04232418153D

 10 10  0     0  0  0  0  0  0999 V2000
   -1.1929   -0.6793   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.6807    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.2519    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.2493   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.4195   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    2.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
9259

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.31
10 0.15
2 -0.31
3 -0.15
4 -0.15
5 0.16
6 0.16
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000242B00000001

> <PUBCHEM_MMFF94_ENERGY>
13.8566

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.818

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338811060625373766
20096714 4 18410858737230419680
21015797 1 9295293836996102148
21040471 1 18410855498788317605

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
1.54
1.5
0.59
0
0
0
0.01
0
0
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
229.057

> <PUBCHEM_SHAPE_VOLUME>
65.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$