2660578
  -OEChem-04252417043D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.9882   -0.8406   -2.6270 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -2.6489    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.5084    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.3186   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -0.6689    0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    1.4297   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.6114    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.4242    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.8637    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    0.7398   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -1.2432    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.5976    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.3895    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.8787   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.3580   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.2310    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.2586   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    0.3855    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675    0.6303    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -2.3252    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653   -1.1645   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -2.4707    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -1.0329    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    3.3069   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    3.1248   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    3.3212    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.4147    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    0.4580   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.6751    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.1104    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2660578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.69
11 -0.18
12 0.03
13 0.3
14 0.3
15 0.11
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
002898E200000002

> <PUBCHEM_MMFF94_ENERGY>
53.2429

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060131068058036695
10967382 1 18409168809707858954
11471102 20 18408322185480216704
11640471 11 17917717932698324697
12236239 1 17989487412114538259
12553582 1 18337668595183281298
13140716 1 18264489658024154250
13538477 17 17417802980844708847
13581323 91 14562529578793397659
14790565 3 18119261794573827420
15219456 202 18040155127908858467
15653759 3 16950001443681275529
16752209 62 16845277376789559239
16945 1 18408885139755037610
17844478 74 17530966873754342949
1813 80 17913218555098348206
18186145 218 18410862087537051670
18219364 16 18113612430297905007
19049666 15 17387119880595375203
200 152 18272927198333375595
20645476 183 17989201573424980431
20645477 70 18335978697002616646
21486144 27 18113614625194998335
21639500 275 18337380647194450756
23175994 123 18187933807082062663
23402539 116 18271800238281890814
23559900 14 16226324790228268722
23598291 2 18131343099036396783
25 1 18334292093219974098
2748010 2 18047197633239765970
34934 24 18273495688710459504
350125 39 17975706300195411971
474 4 18339078301721996720
5104073 3 18409450310074806523
6049 1 17385439938275704933
633830 44 18270126837049914148
74978 22 18340206400768080827
77492 1 17917990564458770059
8272917 22 18341057294341155079
84936 182 17914892277814679432
90525 40 17703792561042039287
9981440 41 17193452224459371800

> <PUBCHEM_SHAPE_MULTIPOLES>
369.38
7.8
2.12
1.46
0.17
0.56
-0.78
0.71
0.67
2.28
-0.17
-1.9
-0.42
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.832

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$