61663
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1212    1.1121   -0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.8565    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.2224   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -0.3223   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.4527    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.9446    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -0.2234    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.8744    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -2.4604    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.5802   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.5745    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -1.1737    0.0028 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>
61663

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
14 0.06
2 -0.57
3 -0.14
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>
2
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>
0000F0DF00000002

>  <PUBCHEM_MMFF94_ENERGY>
6.7749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856581135764032
14390081 3 18342455958587790553
20096714 4 18411136969506984226
21040471 1 18338517546639216806
23235685 24 18409726291925475124
23402655 69 18269259198285836053
23552423 10 18336549291807875255
29004967 10 18113907043484622217
5084963 1 17985833854575178947

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.67
1.43
0.62
0.5
0.22
0
-1.3
0
-0.19
0
-0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.795

>  <PUBCHEM_SHAPE_VOLUME>
98.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
