1176
 OpenBabel05082101303D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.3042   -0.0008    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.1479    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    1.1489    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -0.0001   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -1.1111   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -2.0669    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    2.0672    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1176

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.8
3 -0.8
4 0.69
5 0.37
6 0.37
7 0.37
8 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 3 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
0000049800000001

>  <PUBCHEM_MMFF94_ENERGY>
4.7461

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.275

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294127255164527427
20096714 4 18195247955924807585
21015797 1 8790888471064714409
5943 1 14949611921259690529

>  <PUBCHEM_SHAPE_MULTIPOLES>
66.49
1.16
1.14
0.54
0
0.35
0
-0.42
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
115.786

>  <PUBCHEM_SHAPE_VOLUME>
44.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
