70684
  -OEChem-05062420313D

 10  9  0     0  0  0  0  0  0999 V2000
    3.0000   -0.0719    0.0148 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.8568    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.4375   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -1.3835   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -0.8605   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.2324   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.2107    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.4683    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.4690   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.6053    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70684

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
10 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.29
6 0.51
7 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001141C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2446

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341037618984923274
14390081 3 18273209781659678944
16714656 1 18338800013753229972
21040471 1 18266741277101072421
23552423 10 18260270716065910862
29004967 10 18412831291419288538
5460574 1 9223228546566735818

> <PUBCHEM_SHAPE_MULTIPOLES>
132.39
3.55
1.25
0.6
1.94
0.03
0
-0.14
0.03
-0.34
-0.01
0.12
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
238.022

> <PUBCHEM_SHAPE_VOLUME>
86.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$