7937
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.0001    1.0346    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    0.3218    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    0.3219   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.0627    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -1.0627   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.1040   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    1.1039    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -1.5962    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -1.5961   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8466   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.8696    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    0.8718   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    2.1805    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.8703   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    2.1804   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    0.8707    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7937

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.15
11 0.15
2 0.17
3 0.17
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 5 6 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>
00001F0100000001

>  <PUBCHEM_MMFF94_ENERGY>
17.1131

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050574233258774942
18185500 45 17402612944117789867
20096714 4 18410856516743000555
21040471 1 18410575101937945600
23552423 10 18188772872309747134
241688 4 16898775982637571850
2748010 2 18410298012033277503
29004967 10 17903363610755314995

>  <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.83
1.74
0.61
0
0.47
0
-1.44
0
0
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.911

>  <PUBCHEM_SHAPE_VOLUME>
93.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
