11559
  DSViewer          3D                             0

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0158   -0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  1
    2.2494   -0.6607   -0.0001 O   0  0  0  0  0  0  0  0  0  2
    0.8040    1.2734   -0.0001 C   0  0  0  0  0  0  0  0  0  3
   -1.0488   -0.0554    0.0001 C   0  0  0  0  0  0  0  0  0  4
   -0.6669    1.2148    0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.1137   -0.2024    0.0002 C   0  0  0  0  0  0  0  0  0  6
   -2.4355   -0.5848   -0.0001 C   0  0  0  0  0  0  0  0  0  7
    1.1899    1.7452   -0.9061 H   0  0  0  0  0  0  0  0  0  8
    1.1902    1.7456    0.9055 H   0  0  0  0  0  0  0  0  0  9
   -1.3228    2.0720    0.0000 H   0  0  0  0  0  0  0  0  0 10
   -3.1758    0.2217   -0.0003 H   0  0  0  0  0  0  0  0  0 11
   -2.6071   -1.2016    0.8876 H   0  0  0  0  0  0  0  0  0 12
   -2.6069   -1.2016   -0.8878 H   0  0  0  0  0  0  0  0  0 13
  1  4  1  0  0  0
  1  6  1  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11559

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
10 0.15
2 -0.57
3 0.2
4 -0.06
5 -0.29
6 0.66
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
2

> <PUBCHEM_CONFORMER_ID>
00002D2700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4918

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340209600508127934
20096714 4 18123754420010266177
21040471 1 17978229696640148097
23552423 10 18044667390680879022
29004967 10 18335985354132970539

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.6
1.28
0.59
0.55
0.33
0
-0.82
0
-0.17
0
0.03
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.294

> <PUBCHEM_SHAPE_VOLUME>
79

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
