520108
 OpenBabel05082101313D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.8038   -1.4388    0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.1547    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.1449   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.0631   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.1008   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.2067   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.5878   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.7698    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -1.7861   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.9741   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.7854    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -1.1029   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.5356    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520108

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
12 0.15
13 0.15
2 -0.57
3 -0.57
4 0.29
5 0.59
6 0.06
7 -0.11
8 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 7 8 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>
2

>  <PUBCHEM_CONFORMER_ID>
0007EFAC00000002

>  <PUBCHEM_MMFF94_ENERGY>
10.076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337951302488097135
14325111 11 18410855486277858144
18185500 45 18339359652165748162
21040471 1 18338516455923102532
23552423 10 18261115157806542982
24536 1 18338500989513787043
29004967 10 18411421687368522410
5084963 1 18200598106490861842

>  <PUBCHEM_SHAPE_MULTIPOLES>
157.64
3.35
1.48
0.61
0.54
0.18
0
0.07
0
0.11
0
-0.03
0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
308.707

>  <PUBCHEM_SHAPE_VOLUME>
96.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
