6514
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1676   -0.6557    0.5261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    0.2085    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -1.2154   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    1.0657    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.7006   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -0.1037   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.4220    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    1.8674   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.5707   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.3875   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.0216    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -0.5589    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6514

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
11 0.18
12 0.5
2 -0.65
3 -0.57
4 0.06
5 0.23
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000197200000006

>  <PUBCHEM_MMFF94_ENERGY>
6.0428

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10375868602008912920
16714656 1 18339645538342754254
18185500 45 18336822099856846794
20096714 4 18339651160149113021
21040471 1 18201166489588468517
29004967 10 17312823788173120752
5460574 1 9439407916949420088

>  <PUBCHEM_SHAPE_MULTIPOLES>
115.59
2.71
1.18
0.73
0.24
0
0.01
-0.43
0.48
0.18
-0.09
0.1
-0.03
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
199.394

>  <PUBCHEM_SHAPE_VOLUME>
77.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
