520395
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.9707   -0.9420    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.0317    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    1.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -0.3505    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.2865    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -1.1417   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.0266   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.0905    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.1365   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.9140   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.9134    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.2164   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.5816   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.7395    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.4710    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -0.8152   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.4708   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520395

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
13 0.15
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.39
6 0.14
7 0.16
8 0.16
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0007F0CB00000002

>  <PUBCHEM_MMFF94_ENERGY>
30.307

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340472392577535290
14128692 85 18411705387127697398
20871998 22 18199196104701469478
21040471 1 17834114525680909856
23552423 10 18260271819703428070
2748010 2 18410285883214627036
29004967 10 18336266837583577721

>  <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.8
1.51
0.59
1.32
0.47
0
-1.38
0
-0.42
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.473

>  <PUBCHEM_SHAPE_VOLUME>
99.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
