10351
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.6279    0.9145    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    0.3887   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.2388   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.1631   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    1.0114   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.4120    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.5006    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.2425   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    2.0182    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -0.6569    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.5631    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10351

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.06
2 -0.57
3 -0.09
4 -0.15
5 -0.01
6 -0.01
7 0.6
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 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>
0000286F00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.4163

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343861139001589960
16714656 1 18411983567685208831
20096714 4 18265615385836892458
21040471 1 18266741277122190913
23552423 10 18261116227438223878
29004967 10 18186810209140417419
369184 2 16153420671025910336
5460574 1 9295292741795369858

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.77
1.14
0.59
1.27
0.02
0
0.08
0
-0.29
0
-0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.769

>  <PUBCHEM_SHAPE_VOLUME>
77.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
