154499
  -OEChem-10171907083D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.0453    2.7457   -0.0013 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    2.6633   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -3.1252   -0.0021 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -0.2997    0.0028 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -0.1915   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.1253    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.0777   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.3367    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -0.1353   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.1350    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    1.0294   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -1.3852    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.2021   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.1551   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.1547    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.1648    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2598    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.1280   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.1275    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -0.1626   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -0.1619    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00025B8300000001

> <PUBCHEM_MMFF94_ENERGY>
54.3762

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269536301048805450
10411042 1 18122344846631569163
10493431 412 18125731097753342057
11315181 36 18113901576719170044
11680986 33 18195803205503014249
12236239 1 17748544831680990474
12390115 104 18128829542842088641
12500047 106 18340482266406616182
12553582 1 18335697303931108043
13140716 1 18266744778285500003
13214271 11 18273209785712137732
13288520 33 18410576184596894798
13538477 17 18186800309441415859
13862211 1 18410572925181233047
14115302 16 17895197748249149119
14386348 63 17846784013700450454
15042514 8 18337396053954928131
16752209 62 18335975394599637675
16945 1 18410575098228514759
17804303 29 18341050808919101481
18186145 218 12324229560146970238
19141452 34 17846218903774345759
200 152 16588019121656972326
20279233 1 17847066588120308158
20510252 161 18271808961012459009
20600515 1 18341625801481468212
20645477 56 18340488876609470897
20871999 31 18409164411249988621
21029758 27 18259708917306162677
21033648 29 17346304990764238872
21065201 7 18413387623071005146
21267235 1 18335427871578094802
2297311 6 18341622499231242436
23184049 29 18266175222329492197
2334 1 17906171008071205995
23366157 5 17754453774556871589
23402539 116 18341607105467093036
23557571 272 18272936003290872780
23559900 14 18199470979041154238
2748010 2 18051126192960584999
335352 9 18410572908021969591
34797466 226 18059306447981866068
474 4 17096381703421169268
5104073 3 18338237033840611450
573450 72 18261384534308728490
5902787 121 18265330779918797843
59755656 215 18339081493205016422
67856867 119 18116155657108255676
7364860 26 17982452903607041201
77492 1 17676206866425461186
81228 2 18270415892390674969
9709674 26 18272095946168667822

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
9.96
2.7
0.97
8.19
0.38
0
-1.75
0
-4.2
0
0.81
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.296

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$