5987
 OpenBabel05082101303D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.0509    0.0031   -0.1153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -0.0275    1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.2406   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    1.2768   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.0118    0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.8429    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.3187   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    0.7135    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5987

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.62
2 -0.68
3 -0.65
4 -0.65
5 -0.98
6 0.42
7 0.42
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 2 3 4 5 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
0000176300000001

>  <PUBCHEM_MMFF94_ENERGY>
3.4838

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8182711618742401026
21015797 1 16097897347994033693
5943 1 8379211616589248797

>  <PUBCHEM_SHAPE_MULTIPOLES>
84.16
1.19
1.11
1.09
0.63
0.03
0.26
-0.01
0.27
-0.2
-0.42
-0.3
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
138.487

>  <PUBCHEM_SHAPE_VOLUME>
58.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
