129051170
  -OEChem-06202408573D

 26 26  0     0  0  0  0  0  0999 V2000
    4.5610    0.2834    0.0014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    1.5388    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.6425   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -0.4340   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -1.5117   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.1001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    0.8719   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.2833   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.9207   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    2.5156   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.3087    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    0.4478    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    1.7473   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.1244   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -3.1176    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -3.1178   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -3.6427   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -1.6143   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    2.7215    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    2.7206   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    3.2319   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.3901   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -0.0206    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880    1.5315    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051170

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.14
11 0.14
12 0.62
13 -0.14
14 -0.3
15 0.15
16 0.15
2 -0.57
20 0.37
24 0.15
25 0.15
26 0.15
3 -0.55
4 0.12
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
22

> <PUBCHEM_CONFORMER_ID>
07B12A2200000001

> <PUBCHEM_MMFF94_ENERGY>
40.5343

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334853879780960557
10967382 1 18410573972551522278
10980938 120 18338517434838263306
11471102 20 18410571756284990207
13140716 1 18192986239569407600
13380535 76 18408887347226186251
13380536 305 18411141350637253390
13836976 161 18409168830940200095
13862211 1 18410569553383946866
13922767 16 18411417332266545880
14251717 144 18410855438806481599
14415576 193 18408044013565751293
14911166 2 18412554223474506740
14993402 34 18410860962572053260
15442244 35 17908425745278531553
15775835 57 18272933855669827941
16945 1 18410575132472306022
17802600 8 18409163311870632373
18186145 218 18341044198447643693
18522853 276 18342457027982055761
193761 8 17906171003512397158
200 152 18201714046996285941
20606313 2 18410292493084555132
20645477 70 18340483349429789863
20671657 1 18117847818024528684
21501502 16 18050282867352150838
21524375 3 18335702766812717866
22854114 111 18410854369454537865
23402539 116 18272080634404002917
23402655 69 18341607071650894397
23557571 272 13901917686741119371
23558518 356 17829043561369753002
25 1 18409446985854495022
2748010 2 18193565690349472806
3060560 45 18413389817482763182
3071541 37 18334582304498190822
33824 294 18408322160006221411
366044 4 18410011057042423866
4072396 5 18262784186703894650
4990 188 17989215849384257484
528886 8 18411132545964943642
53812653 166 18412541029150369970
58051976 378 18342457036861971879
69090 78 18342172314626221670
7364860 26 18269275672968019223
81228 2 17543618086092310219
81539 233 18261109647326773967
8272917 22 18341619153367459191
9999458 23 17968096460440284548

> <PUBCHEM_SHAPE_MULTIPOLES>
283.21
7.75
2.32
0.61
5.56
0.73
0
-2.4
0
-1.12
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.171

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
