73425481
  -OEChem-10111919533D

 36 36  0     1  0  0  0  0  0999 V2000
    3.2210   -2.3075    1.4584 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    2.8646   -1.1088 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -3.6992   -0.9863 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.5507   -0.6137 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    4.2991    1.0270 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.0211   -1.8024 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    1.8843   -0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3009    2.8353   -0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0871   -0.9251    0.6317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5894   -2.2957    0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2951   -1.0368   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9316   -0.0114   -0.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3131    1.1675    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.5767   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    0.1324    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -2.1043    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    2.1642    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.1812   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.3571    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.7143   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    3.3582   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.3505    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -2.7608    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.1456   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.6961    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    2.9321    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -2.3971   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.8462   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    1.9081    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    0.6765    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -3.0629    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -1.4373    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -0.2815    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    0.6929    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.8215   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    1.7454   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73425481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
10
2
7
8
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 0.23
11 0.23
12 0.23
2 -0.23
3 -0.23
4 -0.23
5 -0.23
6 -0.23
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0460624900000001

> <PUBCHEM_MMFF94_ENERGY>
47.6494

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17533800220925182374
11321824 6 18337383829765262434
12553582 1 18409739451562800026
12788726 201 18337959991037988876
13140716 1 18265331716290448393
14081887 123 18340190909443634400
14178342 30 17186992104294306360
1420 336 18339371871342463002
14251711 518 18334299725540623490
14251745 187 18122914393385361664
14251751 93 17976563627666458174
14251757 5 18194992710851431598
16752209 62 18334857169235253470
17093844 170 17904466747652564997
20600515 1 18129646595491923723
20905425 154 18338796844035723652
2334 1 18408888412451701337
23419403 2 17485322881836519625
23557571 272 18343576327077903074
23559900 14 17768531947098112009
238 59 16539317675739238671
2748010 2 15377680720742810172
352729 6 18048595915424320017
5262128 65 17913234192862776006
5939293 188 18124029293738255000
7832392 63 18194682798495521639

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
5.84
5.52
1.46
2.84
0.36
-0.17
-1.02
-1.08
-4.1
-0.05
0.91
0
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.322

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$