154409
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1939    2.7072    0.1235 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -3.0203    0.1819 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -0.0413   -2.7058 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    2.3162    0.0318 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -0.8410    0.0202 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -0.1606    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.0085    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.9565    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -1.4428    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.0588   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    0.0709    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.7925    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -1.6068    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -0.4893    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.2056   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    0.2178    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    0.2852    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    0.0204    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -2.6077    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    0.2603   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.2798    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    0.3996    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 0.11
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 -0.15
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 0.11

> <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>
00025B2900000001

> <PUBCHEM_MMFF94_ENERGY>
54.0233

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18195530290100874728
10967382 1 18410576197534453344
11471102 20 18409448089924853616
12236239 1 17775564221868881699
12491281 212 17131844195430996297
12553582 1 18339920421056615258
13140716 1 18337952411154207714
13538477 17 17274810394261943255
14178342 30 17980190109172703968
14790565 3 18338814333649786544
14817 1 16035235995928725535
15219456 202 17967814963540604169
15309172 13 18408606958986789435
15342168 16 18263368160121764365
15653759 3 17095240319634562232
15848702 151 17702954612885672710
16945 1 18410573955640743506
1813 80 17986404282794936142
18175812 5 17748832920791396415
18186145 218 18412544318884322012
18219364 16 18188479293577204189
19049666 15 17387680622724447373
19422 9 17846497045349662151
200 152 18343295938490326865
20344682 1 17675926469612499991
20645476 183 17917146221248938325
21486144 27 18261954149792774236
21501502 16 18194119844526551914
21639500 275 18339913917684877312
22112679 90 17561072627066982916
23175994 123 18260554381106625476
23184049 59 18410015442177471016
2334 1 18122344846662685130
23402539 116 18272081665697443542
23493267 7 17023458642959659816
23557571 272 16660365835861084791
23558518 356 17540530653541953152
23559900 14 16226322608674733818
23598291 2 17989199365305271021
238 59 17828441922029059847
25 1 18410008849070238668
2748010 2 18195251237912707554
3286 77 18261959647498528129
350125 39 17544764881178740624
474 4 18200304563015187576
568465 68 18042141924061620483
633830 44 18129958809517520101
6992083 37 17704070698649819013
77492 1 17775564230411343489
81228 2 16101037385810611618
8272917 22 18269844108174594851
90525 40 17417528017138470503

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
6.99
2.59
1.52
2.67
0.22
1.01
-0.73
-0.71
1.75
-0.27
-1.64
-0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.724

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$