6227
  -OEChem-04192411033D

  8  7  0     0  0  0  0  0  0999 V2000
    2.1886   -0.0731    0.2286 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.5836    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -1.2931   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.8553   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.0727   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.1076   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.7493    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -0.0356    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6227

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.65
3 -0.57
4 0.29
5 0.66
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000185300000001

> <PUBCHEM_MMFF94_ENERGY>
4.3707

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10663830693097032316
16714656 1 18335143046874961948
20096714 4 18410014346776213536
21015797 1 9580758919950271845
21040471 1 18340210704267237172
29004967 10 16081089273012922384
5460574 1 9367345937939780512
5943 1 14950758024808770589

> <PUBCHEM_SHAPE_MULTIPOLES>
97.1
2.47
1.07
0.65
0.93
0.18
-0.01
-0.09
-0.33
-0.13
0.07
0.1
-0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
161.425

> <PUBCHEM_SHAPE_VOLUME>
68.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$