7975
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.3469   -1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -1.2057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    2.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    0.5602    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.9695    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    0.5600   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    2.0850   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -2.1923   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7975

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
12 0.15
13 0.15
14 0.15
2 0.17
3 -0.15
4 0.14
5 -0.15
6 -0.15
7 0.16
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001F2700000001

>  <PUBCHEM_MMFF94_ENERGY>
15.2813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410579487168120180
18185500 45 18335980968897579534
20096714 4 18194965145181301041
21040471 1 18266459802108673920
23552423 10 18260554394345007182
29004967 10 18186811287208857241

>  <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.45
1.4
0.6
1.07
0.01
0
-0.03
0
-0.34
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
283.274

>  <PUBCHEM_SHAPE_VOLUME>
80.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
