520682
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.3248   -1.7399    0.0513 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -0.5938   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.0378   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.8786   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    0.1583   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.5038    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    0.7550    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.9373   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.5932   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -0.1786   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.4246   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    1.2023   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.5754    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -0.0179    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    0.3362    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.3883   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.0590    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -1.9032   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.6293    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520682

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
18 0.18
19 0.4
2 -0.68
3 0.23
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
3 3 5 6 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>
0007F1EA00000006

>  <PUBCHEM_MMFF94_ENERGY>
19.724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18113612382921383148
18185500 45 17328315047914935006
21040471 1 18334570282594221732
24536 1 17844548762321806228
29004967 10 17676778642526340736
5084963 1 18272649021854663932
5943 1 13717924096942193939

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.44
1.4
1.07
0.73
0.75
-0.31
-0.21
0.32
0.02
0
-0.47
-0.24
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.457

>  <PUBCHEM_SHAPE_VOLUME>
96.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
