27440
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.4940    1.4252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.5438   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -1.5438    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.7653    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -0.3902    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    0.7653   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    2.1321    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -1.4304   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.1565   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.9917    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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>
27440

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
14 0.15
2 -0.57
3 0.18
4 0.2
5 0.05
7 -0.11
8 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 2 4 5 7 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>
00006B3000000004

>  <PUBCHEM_MMFF94_ENERGY>
8.404

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 9223238437918662139
12932764 1 14346067676729642479
14325111 11 9223236242921367879
14390081 3 8070029956192055847
21040471 1 9295288339548824000
23235685 24 9151169835562991331
23402655 69 8862120272690687643
23552423 10 9942991969169903537
29004967 10 10951777399290583191
5084963 1 8718557111537477751
5460574 1 18410856564082599335

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
4
1.37
0.62
0.65
0.41
0
-0.89
0
-0.07
0
0.01
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
313.463

>  <PUBCHEM_SHAPE_VOLUME>
102.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
