1807
  -OEChem-05112408363D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.5142   -0.0511    2.1233 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -1.1902   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.1841    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.0855   -0.4799 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.1175   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.0093   -0.2998 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.0047    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.2622   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    1.2731   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.0097   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -2.1735    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -1.3977   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    1.4616   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.1611    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.0026   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    0.0364   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1807

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
11
2
5
3
6
7
10
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.23
10 0.56
2 -0.56
3 -0.56
4 -0.52
5 -0.52
6 0.8
7 0.47
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 2 3 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000070F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7889

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 16951129619741781370
12423570 1 9914371930527713954
12897270 3 18337947999637076239
137420 1 11030005177842729182
14128692 85 18059291071043917190
16945 1 18410006654341937517
18185500 45 18200596895341836774
20653085 51 18337121110863520508
21040471 1 18337670935718339956
21922407 69 17489046901876081282
21930827 45 16950863456291585729
23552333 60 18130792273569780530
23552423 10 18334295357511306734
29004967 10 18408329882051055250
5084963 1 18200322142104832956
528886 8 18339634555874008053

> <PUBCHEM_SHAPE_MULTIPOLES>
183.28
2.86
1.37
1.31
0.26
0.06
1.12
0.07
-0.81
0.12
-0.19
-0.57
-0.15
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.511

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$