14214239
 OpenBabel05082101323D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.1689   -0.5164    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.2922   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    0.7377   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2403   -0.7781   -0.6719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1956    1.2553   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    1.5486   -0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8456   -1.2788    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.7137   -0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1757    0.8124   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.7236    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -1.2600   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.9230    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -1.1614    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.8547   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.2779   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.3437   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    0.8649   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.7327   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -1.0476    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -2.3757    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -1.1082   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    1.2068   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915    1.2347    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.5245    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    1.2620    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    3.5617   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    3.4336    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    2.8550    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -2.2541    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -0.7871    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -0.7919    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  6  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  6  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14214239

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
40
22
26
20
15
30
33
37
27
44
41
29
7
34
8
43
25
19
39
9
36
16
11
42
6
18
5
10
17
31
12
14
4
3
28
13
21
35
32
24
38
1
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
11 0.66
2 -0.57
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 3 4 6 10 11 rings
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00D8E45F00000016

>  <PUBCHEM_MMFF94_ENERGY>
32.8881

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14725788776126681325
13024252 1 14636004331481457060
14761567 1 17541112294855618310
14817 1 12513712354563301225
15001771 113 18335420213783365790
15076042 46 18266748991036630240
16945 1 18341055094895588158
18185500 45 18266470990598557495
20645477 70 17192637516814623175
20871998 184 18266182725173030759
22112679 90 18198920264716264471
23388829 49 18263927798876556636
23419403 2 17399456589831958788
23552423 10 18116723008727434716
241688 4 18411135882901292664
257057 1 18266723860998462487
2748010 2 18340487871312589884
4369600 1 17835262394551239300
5084963 1 17557706867386978557
53812654 25 18413395345289983659
63268167 104 18118403075326973551

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.49
2.5
1.11
2.6
0.52
0.03
-0.94
1.17
-1.41
-0.13
0.01
0.12
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.794

>  <PUBCHEM_SHAPE_VOLUME>
146.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
