609003
  -OEChem-04082404433D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.2840   -3.1263    0.0844 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.3201    0.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6456    0.3825   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    1.7072    0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6243    0.7359   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -0.1376    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.2636    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.6946   -0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0795    0.3560   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    1.9421   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.1032    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.9394    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.2022   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.5349   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.1478   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    1.4533    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    2.5402   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.1560    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.8952    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    1.1863    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    1.9489    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.7212   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.9059   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -2.7683   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -2.7014    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.7153    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.2846    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.5353   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -1.0848   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.5014    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    1.2036   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.9429   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -0.4345   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    1.0705   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.1462   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.6277   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    2.3843   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    1.6833    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    1.1367    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
609003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
10 -0.29
2 0.14
23 0.15
4 0.14
5 -0.28
8 0.23
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00094AEB00000001

> <PUBCHEM_MMFF94_ENERGY>
79.981

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335129857030357021
12423570 1 11602805900671456921
13024252 1 14996274851198153417
13140716 1 18050849119639674377
13299463 15 18336532876627278613
13571099 52 17314210194778564789
13898156 1 17344054183130248321
144361 1 17894633659997291703
14614273 12 18188202238295901502
14761567 1 18339630243700644646
14817 1 14592959237333333791
15001771 113 17836386099502881475
15309172 13 18337404737665962184
15775835 57 18260265282763151684
15852999 172 17822276990396604352
15881359 60 17750243667150346355
16945 1 18335421330617118541
20511035 2 17896324610418329800
22344851 262 17532076353837676244
22344851 341 17906160012205848843
22802520 49 17987259831442321270
23236772 104 17917996108823913920
2334 1 17617942873159108849
23419403 2 17194014070568754385
23559900 14 18341613772385561836
2748010 2 18263084314317227166
369184 2 18412259502170211312
430814 3 17128198038821830073
5084963 1 17604427379904155612
528886 8 18194666095414809953
81228 2 18048897473895337074

> <PUBCHEM_SHAPE_MULTIPOLES>
335.21
3.63
2.61
1.49
1.45
1.87
0.28
-0.4
0.38
-0.69
-0.35
-0.36
-0.39
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.732

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$