51547847
  -OEChem-05042417073D

 41 43  0     1  0  0  0  0  0999 V2000
    6.7082    2.3479    0.5307 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.5834   -0.0314 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.1133   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.7961   -0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.7557   -0.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.4804    0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.5370   -0.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7117   -2.7217    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.5792   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -2.2375    2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -3.5840    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    0.2576   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    1.0155    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -1.1562   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    0.5668   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    2.1529    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -0.3103   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    1.7021   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    2.4826    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    1.0384   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -0.8667   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    1.8306    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.0746   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    1.2741    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -1.9587   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -3.3530    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.6220    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -3.0941    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.6560    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -3.9021   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -4.4881    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -3.0582    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.0225    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.4998   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -0.0404   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.7657    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672    1.9818   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    3.3593    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -1.9164   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    2.8795    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -0.5237   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51547847

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
26
30
6
29
16
9
24
18
14
22
10
12
21
19
8
25
23
11
5
13
20
3
27
7
4
28
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
12 -0.15
13 0.23
14 0.54
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 0.11
3 -0.57
33 0.37
34 0.27
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
5 0.03
6 -0.57
7 0.48
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 4 donor
1 5 donor
3 5 6 9 cation
3 8 10 11 hydrophobe
5 5 6 9 12 13 rings
6 12 13 15 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03128EC700000001

> <PUBCHEM_MMFF94_ENERGY>
45.8103

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18270684280406602745
10595046 47 18131627868490231325
10692045 39 18042394743254318786
10906281 52 18340502109583265916
12403259 118 18119243111708033084
12633257 1 17749664190606089588
13103583 49 12540698072560792749
13402501 40 18412261735769814308
13540713 4 18269294459556340542
13544653 18 10159690300835903459
14251764 30 8935001481940713656
14251764 38 18266180719845686500
14931854 50 18060136505576882197
15196674 1 18342739611229029836
15238133 3 18114187454058776916
17357779 13 10735591332964467419
17780758 139 12613022890473243956
17980427 26 18266164050671845303
18608769 82 18341332309918979507
19784866 34 18336263428081073521
20567600 254 18186799145752977781
21033648 144 18335691763312046206
21033648 29 17458617874480073389
21298829 104 18343022159911466193
21401589 2 18410582794451148817
21421861 104 17750217155261383282
22182313 1 18056786379804513638
22950370 63 8718822106809076158
23558518 356 17970916780458681659
23559900 14 18342461388112761726
283562 15 18116710914549007115
2838139 119 18272084968147635588
2916195 48 18409730651380467181
335352 9 18340489976848950014
3380486 145 17471584698949524971
4073 2 18261956362418285210
4258327 124 17459763703077361061
437795 70 11814766325765893593
474 4 18410012092113445003
5104073 3 18186516623010346138
56616090 46 18335424551958836662
5969126 39 18054221309313612399
59755656 520 18260263036416654359
6328613 192 18334585668096004396
633830 44 18269556031775258287
7288768 16 18260548922414123963
9981440 41 18340768234167629850

> <PUBCHEM_SHAPE_MULTIPOLES>
471.76
14.15
3.41
1.15
9.19
1.62
-0.33
-13.78
0.74
-1.67
-1.06
-0.53
0.57
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.57

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$