19782729
 OpenBabel05082101323D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7652    1.0143    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.9793   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -1.0389   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.0196   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.0697   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -0.9523    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.5969    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.6494   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -1.0190    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -1.9270    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.6291    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.2737    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -1.2797   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19782729

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
12 0.15
13 0.15
2 -0.57
3 -0.57
4 0.39
5 0.59
6 0.06
7 -0.01
8 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 7 8 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>
2

>  <PUBCHEM_CONFORMER_ID>
012DDC4900000005

>  <PUBCHEM_MMFF94_ENERGY>
13.7879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18189332544844217803
20096714 4 18059288872252588008
21040471 1 18200305649583384092
24536 1 18272367538335452593
29004967 10 18272375256433920466
5084963 1 18337396036046415602

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.23
1.12
0.76
0.49
0.01
0.02
0.21
0.24
0.1
-0.02
0.13
0
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
303.353

>  <PUBCHEM_SHAPE_VOLUME>
87.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
