12097
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1140    0.7146   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    0.9534    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.2569    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.1185    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.3806   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.5325   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    1.2792    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.1725    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -1.7468    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.5458    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.8209    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.9143   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    1.9152    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -1.0773    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12097

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
14 0.06
2 -0.57
3 -0.04
4 -0.15
5 0.05
6 -0.15
7 0.18
8 0.59
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>
8

>  <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>
00002F4100000002

>  <PUBCHEM_MMFF94_ENERGY>
2.5483

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410575119044000736
14390081 3 18342455975730833913
20096714 4 18411418427298524962
21040471 1 18338516451438354598
23552423 10 18410010996596487543
29004967 10 18187653444475423603

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.26
1.46
0.59
0.77
0.25
0
-1.54
0
-0.34
0
-0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.682

>  <PUBCHEM_SHAPE_VOLUME>
89.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
