6155526
  -OEChem-05132403383D

 13 12  0     0  0  0  0  0  0999 V2000
   -3.0618    0.2065   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.8941   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.2700    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.3332    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    0.2193    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -0.5467    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    0.0782   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0530    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.4247    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.2993    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.6257    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.1607   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.5300   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6155526

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.15
11 0.15
12 0.4
13 0.5
2 -0.65
3 -0.57
4 0.42
5 -0.29
6 -0.14
7 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
005DED0600000001

> <PUBCHEM_MMFF94_ENERGY>
6.9097

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18041287641996862651
12932764 1 17676205775567136731
14390081 3 18040147427275310677
20096714 4 18340211898447474112
21040471 1 18264494073171406314
29004967 10 18410580595180005434
5460574 1 8142087554651343707

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
4.1
0.93
0.66
1.51
0.11
-0.01
-0.03
0.56
-0.52
0
0.21
-0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.071

> <PUBCHEM_SHAPE_VOLUME>
79.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$