12105
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8647    1.0293   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.6434    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.8284    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.2766    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -0.6465   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -1.7514   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    1.8244   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.0846   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.8383    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.8042    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -2.4374   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    2.6505   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    1.5818   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    2.1646    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -2.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.9965   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12105

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
16 0.15
17 0.06
2 -0.14
3 -0.15
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002F4900000001

>  <PUBCHEM_MMFF94_ENERGY>
20.6865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17547856712117798573
13024252 1 11675140597266989214
14325111 11 18410855425879388096
16945 1 18338517559355365606
20653085 51 18337125492072774504
20871998 184 18128262378961149991
21040471 1 18338516330989307783
23552423 10 18261112980585346894
241688 4 17907573980049019179
2748010 2 18338522919638094487
369184 2 18410853308592295610
5084963 1 18202566206561131386

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.32
1.88
0.61
1.37
0.28
0
-1.6
0
-0.7
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
371.528

>  <PUBCHEM_SHAPE_VOLUME>
103.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
