20487
 OpenBabel05082101303D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -0.7051    1.0831    0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.1413   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.0310    0.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2656    0.4429    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1611   -1.2146   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.2279    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.7040    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.4425   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.0355   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.0231   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.4847   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.4890    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.5423    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.8730   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -2.2794   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.9033    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.2973    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.6638    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -2.7660    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.5486   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -0.8733   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    1.5510   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.4968   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -1.3433    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -1.3400   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20487

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
4
3
1

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000500700000005

>  <PUBCHEM_MMFF94_ENERGY>
16.2836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.311

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18335982064209302750
12423570 1 7916260141380753274
12716758 59 18334577970686109714
12897270 3 18343304772942740252
13839132 238 18261671566492961732
15775835 57 17458344130486712556
16945 1 18272094837955834970
17844478 74 18117298027824060827
18185500 45 17257936992084461147
20201158 50 18201723920677830198
20653085 51 17531832210843335534
21040471 1 18334284379580036465
21922407 69 14923941284147137579
21930827 45 18261394489626156723
22802520 49 18411710897396781766
23552423 10 18334294279464128178
23559900 14 18341615885509257086
2748010 2 18270122447318653802
29004967 10 17275110547930182658
5084963 1 18337962306178368210
528886 8 18261114041046337876

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.42
1.69
1.01
0.32
0.19
0.08
-0.79
-1.06
0.22
0.07
-0.2
0.02
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.443

>  <PUBCHEM_SHAPE_VOLUME>
121.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
