15519735
  -OEChem-05062416143D

 28 30  0     1  0  0  0  0  0999 V2000
    4.4189    0.1691    0.4437 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    2.0290    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    0.4825   -0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.1335    1.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.1772   -0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5457   -1.1973   -0.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2431   -0.1063   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.5705   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.9847    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -1.3707    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.8561   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -1.8305   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.8598    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.5209   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -0.2575    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    1.9847   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.1399   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.0182   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -0.3707   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.0680   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    2.3125    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    1.9003    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    0.8272    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -1.7095    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -2.1521    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -0.2718    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.8773   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -2.3580    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15519735

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.27
11 -0.03
12 -0.15
13 0.62
14 -0.15
15 0.12
2 -0.57
26 0.36
27 0.15
28 0.15
3 -0.47
4 -0.9
6 0.14
8 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 4 cation
1 4 donor
6 3 11 12 13 14 15 rings
6 3 5 6 7 8 11 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00ECCFF700000001

> <PUBCHEM_MMFF94_ENERGY>
29.573

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.067

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412254026693141496
11471102 22 18334870436404912306
12138202 97 17604415324168482263
12251169 10 18411428310165842995
12382932 28 18412825750842833546
124424 183 17895460450161075298
12491281 212 17346317046700664427
12524768 44 18125722288004810415
12696612 119 18409456894423025308
13024252 1 16298099878823797695
13140716 1 18410572933164428528
13172582 1 18412545409795439626
13214271 11 18408604759863144574
14144814 61 18412537709045821394
14289901 80 15791730832538692828
15219456 202 18335144133169449842
15309172 13 18342455937287092310
15653759 3 17821730537460020176
15775835 57 17988640770279752513
16945 1 18410010992311719046
17844478 74 18114192912260401233
18186145 218 17988926695618041848
200 152 18130774711907547247
20201158 50 18335696113755291678
21501502 16 18408889572002966543
23236772 104 18060412500169333747
2334 1 18194116545759469220
23388829 49 17907302396614119095
23419403 2 14894623090102569191
23463225 33 18335413539936781750
23493267 7 17531516599403518768
23557571 272 14548729655476430451
23559900 14 18271251530878016334
25 1 17539395536683045645
2748010 2 18337102483774805500
369184 2 18335419041452388287
5084963 1 18059282262097569958
528886 8 18340196423495729202
53812653 166 18342451526624483912
598444 67 17826809035798273251
63268167 104 18270956847647482330

> <PUBCHEM_SHAPE_MULTIPOLES>
298.8
5.63
1.88
1.05
4.66
0.03
0.13
0.65
1.12
0.06
-0.07
-0.85
-0.05
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.731

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$