10046
  -OEChem-10091911093D

  7  6  0     0  0  0  0  0  0999 V2000
    0.9821   -1.0250    1.6357 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.0275   -1.6195 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    1.7207    0.0061 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.9492   -0.0110 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.2305   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    0.0962   -0.0084 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0458    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  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
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10046

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
2 -0.23
3 -0.23
4 -0.52
5 -0.52
6 0.8
7 0.93

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
4 1 2 3 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000273E00000001

> <PUBCHEM_MMFF94_ENERGY>
12.6506

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.527

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14261357941944972834
16714656 1 17482274120602229684
24536 1 18059570248376563525
5084963 1 18191584370465065032
5943 1 10855240845497372394

> <PUBCHEM_SHAPE_MULTIPOLES>
145.16
1.91
1.8
1.61
0.1
0.19
-0.05
0.77
0.03
-0.29
0.02
-0.39
-1.2
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.176

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$