10869
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4870   -0.3913   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.2727    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.5680    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.0241    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -1.2934   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.3001    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -1.0175   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    0.2794   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.9393   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    0.0674    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.6042    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.8291    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -2.3075   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.3088    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.8121   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.4940   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.0767   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.6806    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.1024   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10869

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.14
3 0.42
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 4 5 6 7 8 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>
00002A7500000002

>  <PUBCHEM_MMFF94_ENERGY>
27.9888

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12426992635635333745
12716758 59 18201438043243531402
12897270 3 18342181115219783708
15310529 11 17603299341298752401
15775835 57 18113908143133712108
16714656 1 18343019986699166475
16945 1 18343575240129196243
18185500 45 18335412452671746002
20645464 45 17345734365773019530
20653085 51 18115039519044586164
21040471 1 18127118676562142665
23552423 10 18336543798560703322
2748010 2 17981587566892133855
29004967 10 15051726495457309354
369184 2 17385442132940572736
5084963 1 18264200327204112250

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.52
1.4
0.85
1.15
0.07
0.01
0.3
-0.83
-0.33
-0.01
0.24
0.04
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.378

>  <PUBCHEM_SHAPE_VOLUME>
105.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
