12525226
  -OEChem-10101914553D

 22 23  0     1  0  0  0  0  0999 V2000
   -2.4169    2.2543    0.1850 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.5192   -1.2089 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.5305    1.7705 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.2231   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -2.6286    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.8058   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.8190    0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3100   -0.2931    0.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6188    0.1914   -0.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7850   -1.5207    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    1.7912    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.5131   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    0.3405    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    1.5529    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.3395    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.5972   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.4232    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    2.7465    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.9914    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.4244   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    0.1640   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.2470   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12525226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.72
11 0.09
12 0.09
13 0.69
14 0.1
15 0.1
2 -0.23
3 -0.23
4 -0.43
5 -0.57
6 -0.19
7 -0.19
8 -0.1
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 5 acceptor
3 6 11 12 hydrophobe
4 1 2 3 13 hydrophobe
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00BF1EAA00000001

> <PUBCHEM_MMFF94_ENERGY>
35.0184

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.452

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9718434169849063975
12932764 1 18272940384189104737
13380535 21 18045245785215189129
14648413 74 18192716643976573241
15490181 7 18341620342667159662
15775835 57 18202284714615807953
15852999 172 17604133905073812571
16945 1 18336836388949244609
18186145 218 17917727815529076348
18511873 20 17689433789581449721
20082192 1 17489032535358123549
20511035 2 18193561064616824093
21040471 1 18336266863733221924
21130352 189 17688307893669023785
21501502 16 18266176137120583549
21524375 3 18058721558765706264
23402539 116 17984402299258085340
23552423 10 18266170643757204759
2748010 2 17834676380628511425
305870 269 18410288095344259104
3248919 1 17894351072840549985
5084963 1 17775005725569926801
68250623 7 18267858389895159191
7364860 26 18270112397137411678
74978 22 17986109613214390069
8030462 33 18409450263120250837
81228 2 17475526443723674106

> <PUBCHEM_SHAPE_MULTIPOLES>
273.62
4.47
2.17
1.38
1.03
0.13
0.1
-1.39
-0.68
-0.23
0.29
0.55
0.18
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.168

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$