588771
  -OEChem-04152408573D

 35 37  0     1  0  0  0  0  0999 V2000
   -0.3903    0.5215    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7322    1.1937   -0.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9171   -0.3649   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    1.3198   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -0.7558    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.2574   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.3448    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.7546    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.7595    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.9751   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9419    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.0415    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.0650   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    1.4171    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.0353    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.7425   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.3585   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.8645   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.5129    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    2.3106    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.4812    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.8438    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.2826    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.0622   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.7898   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.5588   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -2.8360    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.1832    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -0.7208   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.2176   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.9891   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    1.5118    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.3716   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.2658    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -2.9527    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588771

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
11 -0.15
12 -0.29
15 -0.15
19 0.15
2 0.14
20 0.15
27 0.15
28 0.15
3 0.14
35 0.15
5 -0.28
6 0.14
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 3 9 10 hydrophobe
3 6 13 14 hydrophobe
6 1 5 6 11 12 15 rings
7 1 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0008FBE300000001

> <PUBCHEM_MMFF94_ENERGY>
71.2497

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18198072386505793589
10863032 1 18186801417632434644
12326174 3 16843065236292382436
12423570 1 16773530888106173701
12808571 1 14996292383212171949
13024252 1 13769083535332139262
13172582 1 18188771643405586752
144361 1 17827384346345669662
14761567 1 18335422309595719287
15852999 172 17903880634554809805
16945 1 18262519173914699644
20082192 1 17751348693637702941
20511035 2 18339920540513619038
21501502 16 18337392771881800635
21922407 69 14418406754302489167
22344851 262 17059756854512990156
22344851 341 18189907585367934706
2334 1 18264491852552001481
23419403 2 17619860279709512016
23559900 14 18338805507998083910
25 1 18191866717562541709
2748010 2 18336265759689301991
5084963 1 17895188952240405995
528886 8 18114748126972571213
5337951 7 18343587347341485664
53812653 166 18337950091359937377
81228 2 17842289064322051600

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.74
2.06
1.35
0.17
0.26
-0.39
0.3
-0.34
0.19
0.51
-0.14
-0.07
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.456

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$