62326
 OpenBabel05082101303D

 12 11  0  0  1  0  0  0  0  0999 V2000
    1.4756   -1.3493   -0.4579 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.0930    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.0357   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.0131    0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3936    1.3248    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    0.0687    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.1872    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    1.5818   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.2848    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    2.1495    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -2.3375    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -1.0506    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  1  0  0  0
  5  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>
62326

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
11 0.18
12 0.5
2 -0.65
3 -0.57
4 0.29
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <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>
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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F37600000002

>  <PUBCHEM_MMFF94_ENERGY>
8.1363

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.282

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10666104470163549102
16714656 1 17689722278097349276
20096714 4 18262791878605368433
21040471 1 17972308525855745157
24536 1 18341600508344650049
29004967 10 18200878349049523722
5943 1 11291220317140093522

>  <PUBCHEM_SHAPE_MULTIPOLES>
115.59
2.06
1.58
0.72
0.05
0.12
0.01
-0.33
0.22
-0.46
0.03
-0.03
-0.02
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
200.992

>  <PUBCHEM_SHAPE_VOLUME>
78

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
