6537506
  -OEChem-10171907443D

 23 24  0     0  0  0  0  0  0999 V2000
    1.9422    2.2586   -2.1426 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -2.2586   -2.1427 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    1.9119   -0.3701 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -1.9121   -0.3702 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.8901    1.9484 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    2.8898    1.9486 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -0.6988    1.7137 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    0.6985    1.7138 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.0000   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -0.1207   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.1223   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.8008   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.8008   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.2068    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.2065    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6363   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.6364   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -1.3713    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.3710    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.4497    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.4495    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.9316    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.9295    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6537506

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
1 9 acceptor
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0063C12200000001

> <PUBCHEM_MMFF94_ENERGY>
72.2423

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15697453241757522028
10319926 262 17632858599410814318
10369192 42 14401778956331311578
10906281 52 17916600748082297425
11578080 2 18049969416218172485
11595378 159 18273492373027173809
11640471 11 18339938059854401156
11725454 13 15625645112336663455
12173636 292 17774723043997614933
12236239 1 18410574036691059175
12363563 72 15357704062859515393
12553582 1 17895753989785686774
12596602 18 18411138068976245490
12788726 201 18272655688145184235
13533116 47 17968388844723643739
13583140 156 18040723563089787989
13726171 33 17489041395855330528
13965767 371 17836662832936489608
14178342 30 18270119006897161454
14341114 328 18413113870039051281
14386348 63 15719112452572453440
14739800 52 17915725674128645112
14787075 74 18267304424628322736
14849402 71 18339072818231032312
17349148 13 18040432204839136290
1813 80 18114465544569596910
19050596 39 18411136939426213731
19377110 9 18410575110432883313
200 152 18113609119041819223
20028762 73 18262226820330277874
20510252 161 17560814212307494857
20511986 3 18337095844203563621
20600515 1 17201919456478533047
20645477 70 17241028973356738286
20715895 44 18050566245269353957
20739085 24 17967254179057867300
21033648 29 15697998535438311363
21065198 48 18410855455833194544
21427221 339 18196093240111889832
2255824 54 17967541211389676916
23557571 272 16916518063114542797
23559900 14 17559415590250773965
23598288 3 18342451509318124789
23598291 2 18336836298897382446
238918 7 16531727098348801517
3633792 109 18189317036250497463
3737641 26 17827916218665597010
38570 142 18191894356120534732
392239 28 18051694635507213640
474 4 18115029743968260380
5104073 3 18410856593999528690
7097593 13 18192994803169914194
7808743 9 17775290481928285472
9849439 229 17342111299399375233

> <PUBCHEM_SHAPE_MULTIPOLES>
473.84
10.53
3.03
2.25
0.02
0
0.04
0
-4.44
0
-0.61
0
0
-4.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.971

> <PUBCHEM_SHAPE_VOLUME>
308.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$