71359878
  -OEChem-10091916413D

 23 24  0     0  0  0  0  0  0999 V2000
    1.0965    2.8853    0.6809 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -2.8587    0.7842 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.0588   -3.0204 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    0.0269    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    0.0113    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.0170    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.2110    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.2047    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.0091   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.0318    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.1949   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -1.2208   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -0.0210   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477   -0.0205   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.0208    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.0056   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -0.0219   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.0520    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    2.1196   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -2.1584   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -0.0336   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    0.0324    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.0145   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71359878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.17
5 0.08
6 0.08
7 0.11
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0440DD8600000001

> <PUBCHEM_MMFF94_ENERGY>
51.0809

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15791726391415850303
107287 299 17967537869414730771
12400797 292 17844797290488364388
13134695 92 17827319303719687392
13538477 17 16988841700590988565
13764800 53 15647053725169814941
14115302 16 16272216292505342021
16752209 62 16629956630345626647
16945 1 18410290315509756080
18186145 218 18409458002661750610
18219364 16 18188207705683663685
19422 9 17846789519890611427
19786989 88 18186522119924730723
20344682 1 17386870441510836691
20361792 2 18130220467446503196
20510252 161 16081087065621304581
20600515 1 16305657749611579968
20645476 183 17988927790687015967
21486144 27 18261114131588895281
21634736 98 17632012078008958948
21639500 275 18338793519699589256
22112679 90 17774157886219909594
2255824 54 18201157745235552936
22802520 49 17532367560999322044
23114952 82 17459193967081178462
232386 152 15985101929050578765
23402539 116 18272095968249632652
23419403 2 15436006999092866796
23526113 38 17604425193871336051
23557571 272 16515700930868938235
23559900 14 16226042258552193258
23598291 2 17988935452587087433
238 59 18116689920436945903
25 1 18334586741141093082
2748010 2 17693112064204137888
3060560 45 18408602591047162942
465052 167 17273990206444731319
474 4 17914892273830915968
74978 22 18131351955253426013
77492 1 17775576320433065040
81228 2 16675818123106864370
8272917 22 18196953079969992483
8988823 20 10662383822221649285
90525 40 17559973025466231873
9981440 41 13555462836192683412

> <PUBCHEM_SHAPE_MULTIPOLES>
341.23
5.95
2.27
2.03
1.86
0.02
1.36
-0.01
2.04
-2.29
-0.83
2.06
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.784

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$