20534
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.6681   -1.0097   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.9984    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.1878   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.4617    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.3322   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.9372   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.0012   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.1905    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.0626    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.6418    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.3138    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.2445   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.9656   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    1.1458    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    0.4845    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    1.0670   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.2406   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.9089   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    1.7950   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    2.1248    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.4295    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20534

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
3
7
12
2
10
6
4
5
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
19 0.15
20 0.15
21 0.15
3 0.18
5 -0.04
7 -0.15
8 -0.15
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 1 5 7 8 9 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>
000050360000000B

>  <PUBCHEM_MMFF94_ENERGY>
8.0412

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337668715151676267
12897270 3 18341894108161717308
12932764 1 17489582359648856079
14325111 11 18411982468468999604
14390081 3 18201434778962949936
15775835 57 18410577309867932752
19973954 147 18267867177013313264
20645464 45 17346302847892042954
21028194 46 18342737420922030088
21040471 1 18343858914029065482
23235685 24 18412261744317044148
23552423 10 18263642879119959019
23552449 11 12324257082344817358
29004967 10 14418136196958604134
369184 2 16877937230998556585
5084963 1 18339355267162277698

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.08
1.38
0.78
0.48
0.02
-0.01
-0.94
-0.12
0.12
0.07
0.32
-0.01
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.18

>  <PUBCHEM_SHAPE_VOLUME>
107.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
