3034400
  -OEChem-10171906163D

 23 24  0     0  0  0  0  0  0999 V2000
    0.3778   -2.8231   -0.7859 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.8228   -0.7868 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5687    2.8838    0.2871 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.8838    0.2887 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    0.0000    0.8235 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.0017   -2.3697 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804    0.0002    0.1156 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -0.0001   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -0.0002   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.2080   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    1.2080   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.0000   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    1.2080   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -1.2081   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.0000    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.0000   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    0.0002    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.0005    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    0.0007    2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    0.0009    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.0002    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.0010    3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    0.0012    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 acceptor
6 12 16 17 18 19 20 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
002E4D2000000001

> <PUBCHEM_MMFF94_ENERGY>
73.5278

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187096035272394296
10498660 4 15338573638942348241
1100329 8 13936569246672705481
11370993 70 18410580604371820483
11471102 22 18335425651417482896
11582403 64 16668744230276140773
11640471 11 17632029584422329473
11725454 13 17244380318904601069
11796584 16 16298391249115190674
12011746 2 18335430049685734998
12236239 1 17704069594774411719
12390115 104 17764318627847859352
12403259 327 16733818834403315664
12553582 1 18339926987819232430
12633257 1 18041576813470507345
13134695 92 18334575715923179532
13140716 1 18266171924226989344
13533116 47 18409736144907526195
13583140 156 17531510062452458970
13965767 371 16768770995101253657
14341114 328 16917062248345408818
14386348 63 17748830704366693283
14739800 52 16629664259110785618
14787075 74 17630324379580134567
14790565 3 17612323248372882148
16752209 62 15068334623485789165
16945 1 18410852162405590492
17349148 13 18131628972112508615
17804303 29 16298392387529417225
1813 80 17914068507941183318
19049666 15 17676762068210563781
200 152 18343579616959340123
204376 136 18341336707332390166
20511986 3 17774991380664157505
20600515 1 16588302761260466260
20645477 70 18334292046102233286
20715895 44 17412480030913605209
20739085 24 18199196092391352966
21033648 29 17822277007408103781
21065201 7 16443064984797564715
23175994 123 18040720242425882069
23184049 59 18411703179577869206
2334 1 17905598154065488710
23526113 38 17896301554717555772
23557571 272 17022900133939022229
23558518 356 17826794737757660876
23559900 14 16588035622926780494
2748010 2 18051398579934112694
2838139 119 18196089938105946049
31174 14 18408885101490728494
3472631 163 16056606430412208081
350125 39 17617665800724719940
4340502 62 18342470257404610435
474 4 18201723976364588418
6034566 193 17684934995996766172
633830 44 18059590134201965836
77492 1 17703789223577851023
81228 2 17682412350912486220
8272917 22 18342184336408358407

> <PUBCHEM_SHAPE_MULTIPOLES>
447.32
9.89
2.86
1.65
4.67
0
0.09
0
2.18
-4.3
-0.58
2.13
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.721

> <PUBCHEM_SHAPE_VOLUME>
286.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$