12236140
  -OEChem-04192413573D

 14 13  0     1  0  0  0  0  0999 V2000
   -2.1057    0.7406   -0.0441 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.0941    0.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7592    0.7108   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.5222   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.1648    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -0.0886    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.7487    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    0.7511   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.0816    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -2.0656    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -1.5494   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.8455   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.8115   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.0670    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12236140

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
2 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BAB56C00000002

> <PUBCHEM_MMFF94_ENERGY>
1.4181

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.168

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8788682850850353922
16714656 1 18334860514961919012
20096714 4 18334859428398496529
21040471 1 18411139129838493928
24536 1 17025150993212904256
29004967 10 9367336042198065069
5460574 1 9727633903602493729
5943 1 17262943219039562751

> <PUBCHEM_SHAPE_MULTIPOLES>
108.84
2.75
1.31
0.69
0.05
0.57
0
-0.92
-0.01
-0.22
0.1
-0.05
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
171.447

> <PUBCHEM_SHAPE_VOLUME>
79.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$