18467
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.8581   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -1.3204    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.2973    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    1.0171    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.9818   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.3327   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    0.4947   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    1.8775    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.8032   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    0.6039   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.0987    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    0.0763   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.0986   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18467

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.15
11 0.15
2 -0.62
3 -0.62
4 0.39
5 0.16
6 0.16
7 0.16
8 0.28
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000482300000002

>  <PUBCHEM_MMFF94_ENERGY>
28.6905

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18342173358239867051
20096714 4 18339361992954417034
21040471 1 18266458904639740196
23402655 69 18268413665206720965
23552423 10 18261397723652134366
29004967 10 18334018280470181473

>  <PUBCHEM_SHAPE_MULTIPOLES>
148.8
3.16
1.33
0.58
1.73
0.05
0
0.16
0
-0.38
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
302.891

>  <PUBCHEM_SHAPE_VOLUME>
86.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
