439263
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.4195    2.2889    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.1433    0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2461    1.0333    0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1311   -1.4691    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -0.3821   -0.5257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1728    0.8974   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.4740    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.1077   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -0.0806   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.0079    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.2297   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -0.2493    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    1.0522    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -2.2825    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.7537   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -0.7716   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.9085   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.7858   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -2.4548    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -1.3305    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    1.0386    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    0.6305   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -0.9936   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.3496    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.9674   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -0.7625   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -1.1414    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.5705   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.2370   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    1.1883   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    2.4953   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  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  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  6  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439263

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0006B3DF00000002

>  <PUBCHEM_MMFF94_ENERGY>
32.9879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408038502769152802
10353120 184 18343591719961097325
12423570 1 12311650223617502184
12897270 3 17748824107428749975
14128692 85 18186800287982312774
15775835 57 17604162505113188062
161256 15 17688041124755306307
16945 1 17821721715354724314
20201158 50 18343864411502977430
20233049 118 18261943055924215509
20653085 51 16660655045942020182
20711985 344 17842868558325784540
21040471 1 18261383503252781147
21501502 16 18052249888905678495
23402539 116 18130210576168508270
23552423 10 17895192246422605146
23559900 14 18412259533242278162
2748010 2 18048309243764190379
29004967 10 16415760825424721074
369184 2 18272928306540530394
5084963 1 17748824090180269862

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.07
1.65
1.01
0.7
0.35
0.27
-0.93
0.47
-0.04
-0.35
-0.34
0.18
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.811

>  <PUBCHEM_SHAPE_VOLUME>
132.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
