10698
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4863    0.0006    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.0003    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.0003   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.2079    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.2082    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.5115   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.0007   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    2.1471   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -2.1478   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    2.6059    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    2.6057   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    3.3614   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -2.5948   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -2.5954    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -3.3650   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -0.8812    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    0.8794    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -0.0004   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.9033   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  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 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10698

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.45
3 -0.14
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000029CA00000001

>  <PUBCHEM_MMFF94_ENERGY>
25.5558

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233876970998495
12423570 1 18261101972267402833
13380535 76 17908698776112310668
16945 1 18410855464644668677
18185500 45 18340205189539778599
193761 8 17762056536679908100
21040471 1 17906171007338164865
23552423 10 17973171625309110846
241688 4 17906173953680169729
2748010 2 18120940774049624895
29004967 10 18335708204288599203
5084963 1 18130790126149293049

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3
2.51
0.61
1.85
0
0
0
0
-1.45
0
0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.278

>  <PUBCHEM_SHAPE_VOLUME>
118

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
