10966
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.1915    0.5659    0.1240 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.9122   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -0.3763    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.9996   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -0.2770   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.3397    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.0459    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.3435    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    0.9882   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    1.7473    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10966

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
3 0.25
5 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <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>
00002AD600000004

>  <PUBCHEM_MMFF94_ENERGY>
3.7061

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272649082047789033
20096714 4 18411138069044927304
21040471 1 18342454871850086946
24536 1 18342451513391435267
29004967 10 10087630516185137735
5460574 1 9223228555177710993
5943 1 15393484744044995802

>  <PUBCHEM_SHAPE_MULTIPOLES>
101.77
2.79
1.06
0.67
0.95
0.12
-0.03
0.84
-0.17
-0.24
0.05
0
0.01
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
171.839

>  <PUBCHEM_SHAPE_VOLUME>
69.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
