10341
  -OEChem-05052406303D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.0083    1.1345    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.0173   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    0.7569   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.7159    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    0.0100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    1.1573    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    1.1568   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.1905    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10341

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.15
2 -0.57
3 0.42
4 -0.29
5 -0.14
6 0.71
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 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>
0000286500000001

> <PUBCHEM_MMFF94_ENERGY>
1.8375

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294704502979557666
20096714 4 18339363083844461704
21015797 1 9294126151421060490
21040471 1 18338517572313990592
29004967 10 18334583416635867971
5943 1 13210158829508288954

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.89
1.2
0.58
0.53
0.05
0
-0.08
0
-0.26
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.084

> <PUBCHEM_SHAPE_VOLUME>
66.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$