67446
  -OEChem-05042400303D

 46 55  0     0  0  0  0  0  0999 V2000
    0.0000   -0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.4132   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -0.7068   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.7068   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    0.7069   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.8249    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.8249    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -2.8249    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -1.4131   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4130   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    1.4131   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5128    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.5128    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -3.5102    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    3.5102    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -3.5102    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -2.8137   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    2.8136    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -2.8136    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.8137   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -0.6978   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.6977   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    0.6978   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6028    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.6029    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -4.5981    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    4.5981    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -4.5981    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    4.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    3.3793    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -3.3794    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    3.3794   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.2208   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    1.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313   -1.2206   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    1.2208   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 26  1  0  0  0  0
 16 30  1  0  0  0  0
 17 27  1  0  0  0  0
 17 31  1  0  0  0  0
 18 28  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 23 37  1  0  0  0  0
 24 28  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  2  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 32  2  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67446

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
19 -0.15
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
30 -0.15
31 -0.15
32 -0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
6 1 2 3 4 7 8 rings
6 1 2 5 6 9 10 rings
6 1 3 5 11 13 19 rings
6 2 4 6 12 14 20 rings
6 3 7 11 15 21 25 rings
6 4 8 12 16 22 26 rings
6 5 9 13 17 23 27 rings
6 6 10 14 18 24 28 rings
6 7 8 15 16 29 30 rings
6 9 10 17 18 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0001077600000001

> <PUBCHEM_MMFF94_ENERGY>
130.8742

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18050568434864054082
10616163 171 18411138060407461518
10967382 1 18410575131981617670
1100329 8 18122343471560786051
11136131 41 18261944263542976440
11513181 2 18130785607754716423
11578080 2 16986576800789493162
13122387 1 16248846911337922565
13140716 1 18266740370836553929
138480 1 16537076209500374243
14117953 113 17618496588880096590
14790565 3 18410863156710257796
15320467 1 18410855507378102790
16112460 7 18127423245916043345
16728300 4 16163546863933421738
19591789 44 18410575084663371237
19930381 70 18193836174441653955
20764821 26 18193836178620369060
20775438 99 17692197098836281605
21133410 171 17474611478114522766
21796203 349 17618263548423747842
21857420 4 15688938778479145478
23559900 14 18412538825658333616
3178227 256 18050300176503741369
335352 9 18410856559639790013
338550 245 18335144214984994236
350125 39 18410295817310419729
3882209 13 17906408325693626830
463206 1 18410016562905459417
5081480 168 17199145173376675926
9709674 26 18340208500864748351

> <PUBCHEM_SHAPE_MULTIPOLES>
658.54
8.82
5.57
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1646.358

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$