7498
  -OEChem-05102415283D

 15 15  0     0  0  0  0  0  0999 V2000
    3.0437   -0.0001    0.8858 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    0.0001   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    1.2081   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -1.2079   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.0001   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    1.2079    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -1.2080    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.0001    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.1561   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.1560   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.8874   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.8870   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    2.1484    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -2.1486    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -0.0003    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  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>
7498

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.15
13 0.15
14 0.15
15 0.15
2 -0.14
3 -0.15
4 -0.15
5 0.37
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
6 2 3 4 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>
00001D4A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6581

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342175608887048392
15310529 11 16588032345713551412
16945 1 18410864256411075159
20645464 45 17917709093797995754
20653085 51 12535355661462372314
20871998 184 18200877399651014774
21040471 1 18194132827837933605
23552423 10 17754464769530315364
2748010 2 18049455742339258229
29004967 10 16486984976684667806
369184 2 18412534414626427450
5084963 1 18199764573676842342

> <PUBCHEM_SHAPE_MULTIPOLES>
170.58
3.7
1.34
0.86
2.5
0
0.04
0
1.04
-0.61
-0.01
0.43
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
333.291

> <PUBCHEM_SHAPE_VOLUME>
103.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$