527441
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2471   -1.0418    0.2808 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -0.2242   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.0630   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.6449    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    1.3928    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.2822   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.1729    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -1.6023    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.8563    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.2672    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    1.8397    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    2.1315    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -0.6579   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    0.7383   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.9558   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -0.2468   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    1.1501    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  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  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 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527441

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
16 0.18
17 0.06
2 -0.57
3 0.23
4 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
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>
2

>  <PUBCHEM_CONFORMER_ID>
00080C5100000002

>  <PUBCHEM_MMFF94_ENERGY>
14.4608

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17167853192687908598
137420 1 10658543197455603903
14128692 85 17606974059514666883
15310529 11 17917716794658481342
16714656 1 17203607094688410253
21040471 1 17982166716966564177
24536 1 18267285556995253450
29004967 10 18129940199287102603
5084963 1 17894345575419418402
5943 1 10972692588947679757

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3
1.16
1.11
1.45
0.11
-0.33
-0.84
0.02
-0.56
0.19
-0.27
0.33
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
248.07

>  <PUBCHEM_SHAPE_VOLUME>
95.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
