38679
 OpenBabel05082101303D

 14 13  0  0  1  0  0  0  0  0999 V2000
   -1.5786    1.1953   -0.6795 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    0.8953    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    0.1071    0.4777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7740    0.0882    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.2901    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.9958   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.5220    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -1.7309   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.2705    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -1.9697    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -1.0106   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.7844   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -1.9674   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.3212   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
38679

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
1
7
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
14 0.18
2 -0.57
3 0.29
4 0.45
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000971700000003

>  <PUBCHEM_MMFF94_ENERGY>
9.1772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17751948863777399565
20096714 4 18044647612208605925
20711978 78 17345776134287872335
21040471 1 17969218924099165493
23552449 1 18189604119895268469
24536 1 18060422382614613082
29004967 10 17631168572106973606
5943 1 15864062191469759071

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
2.15
1.44
0.94
0.1
0.28
-0.13
-0.41
-0.35
0.37
0.06
-0.11
0
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.575

>  <PUBCHEM_SHAPE_VOLUME>
83

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
