6992
  -OEChem-10171907053D

 18 18  0     0  0  0  0  0  0999 V2000
    2.9303    0.6600    0.9103 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.2851   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.9612   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    1.4355   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -1.0571    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    0.4121   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.2072   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    1.3396    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    0.0933    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    2.4136   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -2.0200    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    1.2921   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.4528   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -2.3889   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -2.1531    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -3.0864    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.2353    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.0189    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.15
11 0.15
17 0.15
18 0.15
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 0.37
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001B5000000002

> <PUBCHEM_MMFF94_ENERGY>
21.3303

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338519754120544849
12423570 1 10803931555550750983
13024252 1 14563071629330500392
15310529 11 14620806997684256107
16945 1 18408895044034031181
18185500 45 17184195478877225366
20645464 45 18060135487943212112
20653085 51 14261085340708260792
20871998 184 18055075629705391094
21040471 1 18337401456279357893
23211744 41 17988925586983684100
23552423 10 18116167583483161663
2748010 2 18119539747386178557
369184 2 18202274844722757584
5084963 1 18201175311540958828
54338 74 17906713045227489394

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
3.39
1.88
0.84
1.7
0.79
-0.05
-0.97
-0.95
-0.2
0.08
0.36
-0.08
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.71

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$