95560
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -3.0408   -0.6128   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    0.1997   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    1.2342   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.1961   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    0.5906   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.1280    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.7048    0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7193   -0.4619    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.9293    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.2600    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.0884   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    1.7765    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    2.0014   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.7733   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.7751    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.3530   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    0.1197   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -2.1411    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.5897    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    1.6575   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.2219   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.0038    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    1.3629    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.6288    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.0065    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.6516    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  6  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95560

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
9
6
12
1
14
2
10
8
7
11
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
26 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001754800000009

>  <PUBCHEM_MMFF94_ENERGY>
22.4812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16630519652870432273
12138202 97 15864356895009181643
12423570 1 13243442171667476433
12897270 3 18113898286183410279
12932741 1 16226343559250565578
14128692 85 18341043107694703535
14993402 34 18407761443372230862
15775835 57 18335431183087680860
16945 1 18334016115838358082
20201158 50 17022900116811861202
21922407 69 18199762353062770976
23552333 60 18408880741571292000
23552423 10 18197223555008093031
29004967 10 17313397698904108968
369184 2 17240489086992360297
5084963 1 18412265004249774424
63268167 104 18259991495767370708

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.88
1.28
1.17
0.79
0.05
0.42
0.44
-0.67
-0.46
0.02
0.43
-0.13
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.45

>  <PUBCHEM_SHAPE_VOLUME>
119.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
