80408
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3050    1.3325   -0.3079 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.3730    0.6116 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -0.2711   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.5269   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.1774    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.5470    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.8169    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.5943   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.2267   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -2.2424    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -1.0674    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.5354    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -0.0663    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  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  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80408

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.15
12 0.15
13 0.18
2 -0.41
3 -0.14
4 0.41
5 -0.15
6 -0.15
7 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 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>
00013A1800000002

>  <PUBCHEM_MMFF94_ENERGY>
6.6213

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337107964015736664
14390081 3 17988922262663218264
15310529 11 15123511380420066726
16714656 1 18408891715191640773
20645464 45 18202281390442762178
21040471 1 18119256068832866597
23552423 10 18114190691905045886
29004967 10 18410020956620060402
369184 2 18040707074150805672
5084963 1 18263938639299976766

>  <PUBCHEM_SHAPE_MULTIPOLES>
151.76
3.41
1.31
0.78
1.93
0.18
0.01
0.2
0.72
-0.36
-0.06
0.21
0.02
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.916

>  <PUBCHEM_SHAPE_VOLUME>
97.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
