7509
  -OEChem-10291506503D

 16 16  0     0  0  0  0  0  0999 V2000
    3.0115   -0.0001    0.8257 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    0.0001   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.0001   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    1.2081   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.2079   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.2079    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -1.2080    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.0001    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.8761   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.8796   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    2.1564   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -2.1562   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    2.1484    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -2.1486    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.0002    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.1886    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7509

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.41
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.18
2 -0.14
3 0.37
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001D5500000001

> <PUBCHEM_MMFF94_ENERGY>
17.0756

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341893034377604488
15310529 11 16588032345708283156
16714656 1 18410583885103816095
16945 1 18410864256405800399
20645464 45 17917709098092956554
20653085 51 14117528644277748194
20871998 184 18200878499146805318
21040471 1 18266189322353684253
23552423 10 17826522359283812508
2748010 2 18049454647122591253
29004967 10 16558758901033427566
369184 2 18412254039150788586
5084963 1 18271539593247524342

> <PUBCHEM_SHAPE_MULTIPOLES>
168.49
3.6
1.34
0.82
2.33
0
0.03
0
0.91
-0.61
-0.01
0.37
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.523

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
