8404
  -OEChem-04262413193D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.4812   -0.6809    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.6809   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -1.4903   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.4903    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -0.7034   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.7034    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.3913   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    1.3913    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -0.6952   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.6953    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -1.2323    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -0.5458    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.2324   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.5457   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.8368   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.3777    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    1.8372    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    2.3775   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.4775   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.4775    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -1.2384   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    1.2384    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  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  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8404

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
3 0.14
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000020D400000001

> <PUBCHEM_MMFF94_ENERGY>
17.8874

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.17

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337383941429027257
12524768 44 18341054025364523847
12897270 3 18410293613986694885
14325111 11 18410292510185562837
16945 1 18411981360071927686
17844478 74 18114194059369993417
19973954 147 18410295800140911661
20201158 50 18411133610879488575
21040471 1 18410855430248130476
23402655 69 18268977723203604397
23552423 10 18260831531040511622
241688 4 16395497590544670251
2748010 2 18410574010931811084
29004967 10 18408889554891695242
369184 2 18410572885792836691
5084963 1 18272653454192276770
528886 8 18411695495607011643
66348 1 18266459797834636737

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.74
0.64
0.09
0
0
0
0
0.06
0
0.06
0
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.072

> <PUBCHEM_SHAPE_VOLUME>
109.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$