5802
  -OEChem-04192418183D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.9741    0.7965    0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.8763   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.1964    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -1.0455   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    1.2636   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.9157    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.0031   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.4918   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.4852   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -1.9909   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    2.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    2.5305   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5802

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.37
11 0.37
12 0.15
2 -0.57
3 -0.57
4 -0.49
5 -0.54
6 0.62
7 0.69
8 0.12
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000016AA00000001

> <PUBCHEM_MMFF94_ENERGY>
16.0353

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855421811352065
15310529 11 16660641813095150244
16714656 1 18409450245644943364
16945 1 18410573955113216229
18185500 45 18335700567757625458
193761 8 18050286174034155781
21040471 1 18410575054688128033
23235685 24 18340482275012556869
23402655 69 18051112724176033509
23552423 10 18116151262807623956
2748010 2 18267304424607295132
29004967 10 18188218593510304641
5084963 1 18130222645116404089

> <PUBCHEM_SHAPE_MULTIPOLES>
169.46
3.56
1.63
0.59
0.28
0.38
0
-0.51
0
0.38
0
0.09
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.209

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$