520990
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.3198    1.1928    0.2653 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.1135    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.1515    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.1436   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -1.3212    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.1722   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.4152   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    0.7038   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.0031    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -0.7114    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -2.2686    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.9925   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -0.4374   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.5851   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.2987   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.2162    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    1.4177   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -0.0854   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520990

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
11 0.15
12 0.15
2 -0.14
3 0.18
4 -0.14
5 -0.15
6 -0.15
8 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
5 1 2 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>
0007F31E00000002

>  <PUBCHEM_MMFF94_ENERGY>
3.9078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18272654545361935204
14325111 11 18408884031495161161
14390081 3 18342450448049784817
15310529 11 17022894644817843000
16714656 1 18412263947434670464
20645464 45 17916571163592766464
20653085 51 17968393324179549092
21040471 1 18411973646374078147
21293036 1 18341611538031695309
23235685 24 18410853244067617781
23402655 69 18125138469865906597
23552423 10 18261671480815597034
2748010 2 18124867117240459977
29004967 10 14418128500424643522
369184 2 14851597808469698840
5084963 1 18189893123980953370

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.49
4.04
1.3
0.76
0.73
0.2
0.02
-1.07
0.77
-0.34
-0.02
0.27
-0.05
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.956

>  <PUBCHEM_SHAPE_VOLUME>
105.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
