7523
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3951   -1.3178    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.6836   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.3034    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    0.5339   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.0377    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.3424   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.9675   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -1.2945    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.2942   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.1514   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.1911   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    1.1510    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    1.8640    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.5688   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -1.7964   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7523

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 0.17
5 -0.15
6 -0.15
7 -0.15
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 1 3 5 6 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>
00001D6300000004

>  <PUBCHEM_MMFF94_ENERGY>
19.7158

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339070609525065104
12897270 3 18412265042957266732
14325111 11 18410855417268354496
14390081 3 18343017796371516056
16714656 1 18411420609115394685
18185500 45 18335138734379669582
21040471 1 18266459789218419329
23552423 10 18261115132242590918
29004967 10 15213301906775879344
369184 2 16153704332130483616
5084963 1 18128531574726159250

>  <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.36
1.4
0.61
1.74
0.04
0
0.22
0
-0.34
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.175

>  <PUBCHEM_SHAPE_VOLUME>
93.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
