85568
  -OEChem-06272508013D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.2375    2.3122    0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.0386    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1471   -1.3492   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.0786    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    1.1618   -0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3404   -1.5036    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.2421   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.9543   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    0.0855   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -1.0596    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -0.3993   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0432    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    1.0217    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.3854   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.2257    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.3966   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.3101   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.8150    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    1.8352   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.8291   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.1552   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.9466   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -2.0233    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -0.8574    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.1593    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -0.8261    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.5566   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -1.0659   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    2.1489    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85568

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.14
19 0.15
29 0.4
5 0.42
6 0.14
7 -0.28
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00014E4000000001

> <PUBCHEM_MMFF94_ENERGY>
16.969

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343868835218961390
10353120 184 18339943535910888334
10857977 72 18410006650089311394
11206711 2 18337674096835635460
12032990 46 18410302414665139930
12138202 97 17313368003669231167
12897270 3 18409445852025255446
12932764 1 17346594141063953538
14128692 85 17773862263684190503
14993402 34 18059565910396324039
16945 1 18412542102644397358
17844478 74 17894639183699793651
18534176 82 17530677702264972103
193761 8 17762622785141955946
20201158 50 18260828181045375867
21061003 4 18411709811002067209
21501502 16 17979635637342247674
23402539 116 18272643533345467222
23402655 69 18193256534994504805
23419403 2 16242012553455617154
23552423 10 18045228145816172290
2748010 2 18194966476958831398
29004967 10 18410014333827930307
3312278 4 18334577901808189010
5084963 1 17822013167761827759
5255222 1 17832430069698634413
528886 8 18411697656191897883

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.55
1.68
0.9
1
0.49
-0.18
-1.19
-0.17
0.06
0.28
-0.6
0.04
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.874

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$