50873637
  -OEChem-05122403523D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.3012   -2.0544   -1.5928 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    2.0412    1.5857 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.9100   -1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -1.2386    0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -1.3919    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.2530   -0.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.2993    0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.3971   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.5735   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.9852   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    0.9426   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.7767    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.3746   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    1.1286    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -0.8509    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -0.7676   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    0.7354    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.2124    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.8474   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.8070   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    0.5926   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.1044    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    1.1676    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.5080    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50873637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 -0.18
11 0.62
12 0.62
13 -0.15
14 0.19
15 0.69
16 0.11
17 -0.15
18 -0.15
19 0.15
2 -0.19
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 8 11 12 15 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0308452500000002

> <PUBCHEM_MMFF94_ENERGY>
48.1356

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411420596626112323
11046707 91 18272925046918991135
11578080 2 18196624441799876165
11615757 297 18186524293288848322
11725454 13 15795081177291032597
12236239 1 18411421709117580893
12633257 1 14619940673164898815
13296908 3 16298110899377660725
13538477 17 18201441350595332521
13581323 91 17918273134319637006
13583140 156 16700874017698302810
15219456 202 16732988647542522437
15375462 189 18340775943897033371
15653759 3 16343704330908950923
16945 1 17967816071589315101
17349148 13 18333726914532331218
17357779 13 17095235895844654182
17862501 102 18412259519650572466
1813 80 18117291259266897278
18186145 218 18113907077839092430
19422 9 18412829109528442527
200 152 18333445443808071143
20600515 1 17418381276975235729
20645477 70 17530962514051463470
21639500 275 17895764013922695380
21650355 55 17774999094620327025
22112679 90 18272095993502809465
22646028 28 18411416224170349263
23366157 5 17911791689927434161
23402539 116 18272080587196480630
23557571 272 16773807960636145032
23559900 14 16916525656864713668
3286 77 18201146737171017896
474 4 18050004690768814676
602551 16 17203325662645997111
77492 1 18411990169308529173
90316 7 18059864917699056065

> <PUBCHEM_SHAPE_MULTIPOLES>
341.53
8.12
1.85
1.45
1.26
0.03
0.25
4.05
0.14
-1.23
-0.06
0.28
-0.2
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.091

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$