442495
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.4402    2.1572   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -0.2213    0.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5248   -1.5541   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.9755   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.4074   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -0.2245   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    1.0745   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    0.0399    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.2642    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -1.5432    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.9677    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -0.3195   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.1577   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -2.1433    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    1.9076   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.8900   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.2685   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -2.3600   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.1197    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.9689    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.7727    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -1.3418    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.0134    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -2.2621   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.6930    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    1.6081   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.5279    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  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  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 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>
442495

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.14
4 0.06
5 0.14
6 -0.12
7 0.49
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0006C07F00000004

>  <PUBCHEM_MMFF94_ENERGY>
25.5254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18259980491823833632
12423570 1 11813882493513793823
12524768 44 18342455920012245366
13024252 1 16805881780059716543
13839132 238 16773258243613813809
16945 1 18263363753479498085
18185500 45 17692526032574085495
20711983 138 17458905916514611338
23419403 2 12483248224531178910
23552423 10 18191302895324467118
241688 4 18410282623186580915
2748010 2 18337665313437461556
29004967 10 18113337539442807648
369184 2 18411408505982106479
5084963 1 17773294782339863534
63268167 104 18339918311393891946

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.62
1.85
1.05
0.94
0.15
0.32
-0.46
1.23
0.4
-0.31
-0.5
0.03
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.853

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
