155626
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.3854   -0.7350   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.0760   -0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8463   -1.1037    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -0.4374    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.5763    0.6405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0201    1.1285   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    1.4121   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.3692    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -0.1127   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.4947   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.4733   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -1.7647    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.7939   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.1873    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.0987    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    1.2572    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    1.8038   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.3017   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.0500    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    0.8792    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.4893    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -0.1113   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -1.4720   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -2.2094    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.9142   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -0.0313   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.4740    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
155626

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
5
6
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.14
11 -0.3
17 0.15
18 0.15
2 0.42
22 0.4
26 0.15
27 0.15
5 0.28
6 -0.29
7 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 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>
00025FEA00000007

>  <PUBCHEM_MMFF94_ENERGY>
24.1949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18041005003194869085
11031198 65 17385731257528395827
11062470 55 17203605995456480857
12716758 59 18130792230888996369
12897270 3 18412265016897416455
14128692 85 18198622318597937479
15310529 11 16128654120049575568
15775835 57 17748825232620478223
16945 1 18260272919056871761
18185500 45 18335134284946564195
20201158 50 17346878944387182646
21040471 1 17458351878549555768
23235685 24 17240205430045688565
23552423 10 18262798596203017423
2748010 2 17825685596490920928
29004967 10 16200434701486874346
369184 2 18413384332672116008
5084963 1 18271537411483298124
528886 8 18333724728288105531

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.17
1.36
1.11
0.84
0
-0.05
0.04
0.45
0.18
0.17
-0.35
-0.19
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.165

>  <PUBCHEM_SHAPE_VOLUME>
130.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
