519907
 OpenBabel05082101313D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.1601    0.5659    0.5746 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -1.0659    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    1.0126   -0.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.2213    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.2422   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -1.2956    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -0.2747   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -0.4058   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.2820   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -2.3296    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -0.4601   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -0.2574   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4710   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.0864   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519907

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.15
11 0.15
2 -0.62
3 -0.62
4 0.41
5 0.16
6 0.16
7 0.16
8 0.23
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007EEE300000002

>  <PUBCHEM_MMFF94_ENERGY>
18.7913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408599284196463293
14128692 85 18201718431561815695
18185500 45 18270119002781275755
21040471 1 18264779929004280856
23552423 10 18337678494660476615
29004967 10 18187939334562444089
5084963 1 18413387635533660489

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.52
3.57
1.32
0.76
1.88
0
0.01
-0.32
0.59
-0.37
-0.01
0.31
-0.02
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.85

>  <PUBCHEM_SHAPE_VOLUME>
98.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
