6908
  -OEChem-10111919533D

 30 30  0     0  0  0  0  0  0999 V2000
    0.5870   -1.2655   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -1.1410   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.1245   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.1244   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.1409   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.2653   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -2.6227    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.3648    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2578    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.2577    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    2.3649    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    2.6231    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -2.6412    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -3.3628    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -2.9690   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.6751    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -2.2140   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -3.2011   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    0.5590   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.2918    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.1492   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.1490    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.2917   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -0.5591    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.6765   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    3.2005    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    2.2137    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.3636   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    2.6419   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.9681    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.14
12 0.14
2 -0.14
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001AFC00000001

> <PUBCHEM_MMFF94_ENERGY>
47.3863

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856559671477061
11206711 2 18337674096556106125
12423570 1 7876211529666075920
13140716 1 18338799042911273433
16945 1 18410856538164953094
193761 8 18410575063188242437
20588541 1 18410859832441993783
21040471 1 18194401087279272164
21501502 16 18194683897795639559
2334 1 18050286165285666822
23526114 1 18194682798278743671
23552423 10 18117839021725082694
23559900 14 18342468049996791708
241688 4 17762055445536571736
2748010 2 18194402422808379495
5084963 1 18131068212307272832
528886 8 18339356473837013322
66348 1 18338516322394046472

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.19
3.19
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.473

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$