31335
  -OEChem-04252406323D

 17 17  0     0  0  0  0  0  0999 V2000
   -3.1353   -0.1927   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.0363   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -2.3043   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    2.2871    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.8394    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -0.0410    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.5852    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.1155    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -1.0436   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.0442    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.1636    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.7367   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -0.6193   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -2.1352   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -2.1357    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.6198    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.7377    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 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
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31335

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.01
11 0.69
2 -0.06
3 -0.57
4 -0.57
5 -0.3
6 -0.13
7 0.36
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 7 9 10 hydrophobe
5 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00007A6700000001

> <PUBCHEM_MMFF94_ENERGY>
21.2462

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265061223602947533
12423570 1 17242153854907789685
12524768 44 18341338889149441863
13380535 76 18196932381899905599
161256 15 18411710876006510229
16945 1 18410573972382795170
21040471 1 18266459991266498561
23211744 25 18118711866501298204
241688 4 17837782118545651794
2748010 2 18409732880668986429
4369600 1 18051142393076052814
5084963 1 17916589726193622955
68250623 7 18121212345101062210

> <PUBCHEM_SHAPE_MULTIPOLES>
212.49
3.27
2.32
0.91
2.12
0.62
0
0.31
0
-0.52
0
-0.5
-0.36
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.275

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$