5385354
  -OEChem-05251302013D

 12 11  0     0  0  0  0  0  0999 V2000
    0.3427   -1.5489    0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.1114    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4773   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -1.1006   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.2070    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.6174   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.0765   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.6957   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -0.3987   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.8059    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5385354

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.15
10 0.15
11 0.5
12 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.16
7 -0.14
8 0.71
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00522C8A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.1599

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410572885808725981
12932764 1 17385998451432866161
14325111 11 18410575110554338400
14390081 3 18413105074035926833
19973954 147 18410014363840297993
21040471 1 18338516464423418304
23552423 10 18334013903988372318
29004967 10 18412548703755800448
3248919 1 17275110513391076661
5084963 1 18343302578246048432
5460574 1 9295293841206712384

> <PUBCHEM_SHAPE_MULTIPOLES>
154.46
4.03
1.32
0.56
0.31
0.07
0
-0.49
0
-0.06
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.33

> <PUBCHEM_SHAPE_VOLUME>
91.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$