5362565
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8150    0.5170    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.5873    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.0830   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.3647    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -1.1267   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.8339    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.3186   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    1.7048   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.3788    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.7473   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -1.3484    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -1.8275    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -1.6703   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   -0.8088   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.2023    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.7231    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.1658    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.7143   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    2.3991   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    2.0998   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    0.0792    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362565

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
2
6
7
9
8
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
2 -0.57
21 0.5
3 0.14
4 -0.29
7 -0.12
8 0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <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>
0051D38500000003

>  <PUBCHEM_MMFF94_ENERGY>
12.5439

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18338804420231452557
20653091 64 18262241134917224033
20711985 344 17025702664619175316
23552423 10 18336830883059750951
29004967 10 17967818232126650592
3248919 1 17967537890989579563
5084963 1 18337104657202161373

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.3
1.45
0.85
0.61
0.08
-0.05
-0.78
-0.53
-0.23
0.2
0.31
0.2
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.634

>  <PUBCHEM_SHAPE_VOLUME>
108.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
