688145
  -OEChem-10091913483D

 26 26  0     0  0  0  0  0  0999 V2000
    4.9577    1.8081    0.2700 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.2860   -0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.8391    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.0405   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490   -0.5776    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    0.3822   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.9184    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -1.3897   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.1231   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.4171    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    0.8572   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    0.5172    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -1.7908   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.8374    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.2745   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.8027    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -1.7793    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.4241   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.9743    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.1647   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -1.4538    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    1.5824    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377    1.0997   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359    0.9913   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -2.8451   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.1667    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688145

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.14
12 0.11
13 -0.15
14 -0.15
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.73
4 0.03
5 0.3
6 -0.18
7 -0.15
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 3 donor
6 4 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000A801100000001

> <PUBCHEM_MMFF94_ENERGY>
36.4734

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336542733640753684
10912923 1 17847062173252500579
11287383 113 18334296487182514681
11471102 20 18413107256042486174
12507560 40 18408601435648258413
13081056 2 18409730646990697364
13167823 11 18343017787892617703
13955234 65 18343300349849521338
14123238 8 18413951698110295791
14252887 29 18186807967336267962
15196674 1 18410575071783458275
15375358 24 18187086173748096299
16079462 125 18187068556240881461
17834072 33 18273493498545975615
18186145 218 17968094175069497870
18522853 276 18411138034891170665
200 152 18130784560446651251
20279233 1 17967540072732927803
20645477 56 18261108591081148277
20645477 70 18342176618167966046
21267235 1 18340776953061724318
22485316 2 18411418414840975455
22854114 59 18410856581119946336
23048698 100 18202849837585128946
23402539 116 18041272261951071199
23402655 69 18272650151378230871
23557571 272 17385723543476930622
23559900 14 18408323267986295562
26918003 58 18410011022577041227
29717793 49 17560522806817802476
300161 21 18411131450848340917
33824 294 18335420153886276610
3545911 37 18410014350934030804
4047638 21 18334577953906900754
42 15 18335140869210582703
4214541 1 18337673014746456541
42630746 31 18343582945843967630
42788 4 18410856568419699713
449060 50 18409729586123180332
449060 62 18343302587294925344
5104073 3 18336266756068968025
522135 26 18342176644259146174
5374978 207 18408881819703178472
542803 24 17203612583878173785
69090 78 18410854369618444963
77779 3 18410857633745590955
9709674 26 18408611361523868803

> <PUBCHEM_SHAPE_MULTIPOLES>
283.21
11.66
1.65
0.65
9.05
0.07
0.01
-3.28
0.84
-1.76
-0.01
-0.04
-0.02
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.349

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$