82227
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.1133   -0.3454    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    1.1256   -0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0975   -0.6846   -0.7012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4542    0.4781   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    1.8050    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.3422   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -0.6355    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -0.9381   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.8736    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -1.3365   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.7643   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.6750   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    0.2241   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.0344   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    2.7322   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    2.0672    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.7165    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.2620    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.1973    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -0.7961   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.0199   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.4980    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.2105    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.9631    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -2.2627    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.5710   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82227

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
23 0.15
3 0.12
5 0.14
6 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 7 8 hydrophobe
7 1 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0001413300000001

>  <PUBCHEM_MMFF94_ENERGY>
33.1177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8564389234730618452
13024252 1 14781259704805021846
137420 1 13897718458624371956
14128692 85 18187651335525311374
16945 1 18126294038493647620
18185500 45 18113901502966319347
20653091 64 18188489206577715355
21040471 1 17695365684619713221
21922407 69 18042677308814533896
29004967 10 18341609360367238090
369184 2 17314232159726281570
5084963 1 17822580528535957447
68250623 7 18341348737683602828

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.6
1.55
1.28
0.48
0.42
-0.09
-1.28
-0.03
0.3
-0.13
-0.37
-0.04
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.055

>  <PUBCHEM_SHAPE_VOLUME>
119.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
