10931
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.7409   -0.4172    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.4695   -0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -0.0373   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.5859   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.3966    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.6927   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -0.1331   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.0007   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -1.6256   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.5576    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.4877    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    2.0351   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    1.8056    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.7250   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -0.0731    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10931

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.15
15 0.5
2 -0.57
3 -0.28
4 0.14
5 0.14
6 -0.14
7 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 7 anion
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002AB300000003

>  <PUBCHEM_MMFF94_ENERGY>
15.1499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18041274456341677895
20096714 4 18130226085321729160
21040471 1 18198053888366460204
24536 1 17417534725560992302
29004967 10 18411706461070104882
5084963 1 18059848506253964519
5460574 1 8646770001876606542

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.07
1.08
0.87
0.39
0.38
0.07
-0.32
-0.09
0.49
0.02
-0.49
0.01
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.563

>  <PUBCHEM_SHAPE_VOLUME>
84.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
