6734
  -OEChem-05062414473D

 22 24  0     0  0  0  0  0  0999 V2000
    0.0000   -0.1257   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -2.3652   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.3653    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.9065    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.9065   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.2973   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -0.2975   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.8908    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    1.8906   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    1.1061    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    1.1059   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.8631   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -2.8645    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -2.8632    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -2.8647   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.8864   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -0.8867    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    2.9744    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    2.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    1.5958    0.0000 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  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6734

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.15
12 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 0.14
4 -0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 2 3 4 5 rings
6 1 4 6 7 9 11 rings
6 1 5 6 8 10 12 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>
00001A4E00000001

> <PUBCHEM_MMFF94_ENERGY>
41.6952

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573950886677793
12423570 1 9618655224494687791
13380535 76 18410568491888454946
16945 1 18410573985151477124
193761 8 18410855460133845799
20871998 184 17911808182163461598
21040471 1 18410575132097753152
2334 1 17978228597022823911
23463225 33 18190457165167479626
23552423 10 18120377553513296383
23559900 14 18271255950420086180
241688 4 16897646784211423306
2748010 2 18122627424738966199
2897 32 18410012104655592036
5084963 1 18131070432789410657
528886 8 18411132575739525385
63268167 104 18123753054226561961
66348 1 18410012096060259193

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.12
2.64
0.62
0
0.81
0
-0.89
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.401

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$