11377211
  -OEChem-10111919533D

 36 36  0     1  0  0  0  0  0999 V2000
    4.2992    1.3615    1.0924 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -1.3599   -1.0925 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    4.1171    0.9190 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -4.1179   -0.9181 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    2.9236   -2.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -2.9240    2.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    0.7761    0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7115   -0.7748   -0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9271    2.2121    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9262   -2.2128   -0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2654    1.9444   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2645   -1.9455    0.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105    1.4857    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -1.4848   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    1.7576   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.7573    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    0.4632   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.4644    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    1.1978   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -1.1964    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.7424    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -1.7435   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    2.3484    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -2.3504   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.9108    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    2.4614    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -2.4604   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.9099   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.5030   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.8481   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -2.5022    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.8478    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.1276   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    0.3749   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.1283    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.3766    1.0985 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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  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 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  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 29  1  0  0  0  0
 15 30  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 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11377211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
12
10
6
2
14
8
9
5
7
15
4
3

> <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>
00AD9A3B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.9312

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17896611596176120070
11370993 70 18119511159815428804
12054548 360 18194700377901763198
12553582 1 17906177604624118494
13140716 1 18411144627418109002
138480 1 16538770561166219619
14178342 30 17405688304095522256
14250199 8 17042880197609764447
14251745 187 18342727542428840160
14251757 5 18268455519573447294
14363568 33 17545346505887107872
17357779 13 18267570489394335487
20739085 24 17327464030030304962
21524375 3 18046904879621427047
22182313 1 18273218604113147220
23419403 2 16553655165599368083
23557571 272 18409447011998923312
23558518 356 17692525616189500801
23559900 14 18270396084887358584
238 59 17614817653407951957
2748010 2 18412830187528310366
3380486 145 18198626733613529234
352729 6 18339643313565441154
4409770 3 18265031665680266020
81228 2 18335145327297082384
8809292 202 18338240366666595520
9709674 26 18342733010128111412
9925002 15 15542618082026655806

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
6.13
5.73
1.57
7.54
0.01
0
-0.01
0
-4.26
0
-0.7
0
2.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.958

> <PUBCHEM_SHAPE_VOLUME>
276.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$