10225
  -OEChem-10201916083D

 33 34  0     0  0  0  0  0  0999 V2000
    2.2126   -1.3364    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -0.1286    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -0.2320    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    2.1970   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.1203   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.4808    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4149    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -1.4155   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.2810   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.8449   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -1.5647    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.4041    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.4843    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -2.8989   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.2732    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.2180   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.4279    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.5921    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.3510    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.3851    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.3861   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -2.3515   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -0.5926   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    3.2440   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    1.7232   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.4547    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    3.5599    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    4.3562   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    3.5599   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -3.3918    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -2.8157   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -3.5347   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  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 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
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10225

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 0.14
15 0.14
17 0.15
18 0.15
2 -0.14
25 0.15
26 0.15
27 0.15
5 -0.14
6 -0.15
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000027F100000001

> <PUBCHEM_MMFF94_ENERGY>
49.9627

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17545316844520954957
10967382 1 17834114530102224359
11578080 2 17242425301816489508
116883 192 18342455907195674989
12524768 44 18341895224737137295
12553582 1 18410016519961574259
13140716 1 18410572894440936867
14178342 30 18125436673017327705
14790565 3 17979658752450916800
14817 1 15551118010972264354
15001771 113 18411710905981428545
15442244 35 18340210782130614539
16752209 62 18048313349399341615
16945 1 18266459806419361543
17990270 104 18267586999174839183
193761 8 18410575084827206852
19591789 44 17475809649682545803
20510252 161 17983570810679830224
20559304 39 18122906705166762619
20645476 183 17611772014772869070
20645477 70 17835517498819707663
20871998 22 18341336681631463494
21197605 99 14732278115478086066
21501502 16 18338236097564172275
21650355 55 18192407732975642354
23184049 29 18409725170896832402
2334 1 18338234997894295403
23402539 116 18125700328216463847
23419403 2 17688818307693458140
23530152 11 16753818083439365133
23552423 10 18191026918021920159
23557571 272 18129103312910785414
23559900 14 17695346972381472702
23598294 1 18047476616940285978
257057 1 18337938082394111195
2748010 2 18339920510570115311
33824 294 17472978879661688147
34934 24 18339073895064380412
43471831 8 17904757035558976976
54173680 148 18337953376851942370
58807428 26 17329418450619376098
5902787 121 18335695078789863154
7364860 26 18053669362580164364
81228 2 18268427936522714897

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.53
3.56
0.83
0.89
1.87
0
-3.42
0
-1.39
0
0.65
-0.3
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.575

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$