551084
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.6916   -0.2254    0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -2.3886   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    0.0585    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.2964   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.1968   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    0.1900   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.0470    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.1598   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -1.2929   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.0390   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    2.4849   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    2.1658    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    1.5212   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.2086   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -2.0960   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.2607   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.6766   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    1.0867   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -0.1358    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.8377    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -0.9228    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    2.4027   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    3.0171    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    3.1048   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    0.6283    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
551084

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
10 0.09
11 0.14
2 -0.57
25 0.45
4 0.14
5 0.06
8 -0.28
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
000868AC00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10053709246749347297
16945 1 18410859845463863845
18185500 45 18343297063471227527
193761 8 17834109024080842494
20201158 50 18261107431339530623
21040471 1 17978227484711002228
21922407 69 16916784007652956763
23552423 10 18340480162152326647
23559900 14 17910130328317366036
241688 4 17834393419382061521
2748010 2 18192996151742009876
29004967 10 18262528000093605043
5084963 1 18130785706527731537
528886 8 18338784693684006413
63268167 104 18413390951132244968

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.14
2.16
0.91
0.7
0.14
0.33
-0.55
0.02
-1.28
-0.22
0.51
-0.03
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.002

>  <PUBCHEM_SHAPE_VOLUME>
126.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
