1550489
 OpenBabel05082101313D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6272   -0.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.2226   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.0105    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.1997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.0575   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -2.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    0.0549   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    2.1534   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1550489

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.38
10 0.15
11 0.06
2 -0.54
3 -0.66
4 -0.04
5 -0.14
6 0.65
7 0.38
8 0.37
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0017A89900000001

>  <PUBCHEM_MMFF94_ENERGY>
12.9987

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410858754526339926
20096714 4 18122627145639892907
21040471 1 18194682562066267140
23552423 10 18260272910783675638
29004967 10 18337116755861374762

>  <PUBCHEM_SHAPE_MULTIPOLES>
137.94
2.85
1.34
0.61
1.7
0.05
0
-0.15
0
-0.38
0
0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
269.197

>  <PUBCHEM_SHAPE_VOLUME>
83.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
