73690
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7009   -0.6379   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    0.3370    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    0.6871    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.3472    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -1.0012    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.3188   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.5487   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.0192   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.4450    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    1.2900    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    1.2903   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.8356    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.1634   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.2279   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.1636    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.8533   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -2.3729    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    1.0492    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.0492   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    0.0091    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73690

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.28
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.14
3 0.14
4 -0.15
5 -0.15
6 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00011FDA00000004

>  <PUBCHEM_MMFF94_ENERGY>
33.6366

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410858750083660039
10857977 72 18410284809546337849
11062470 55 16950282901319854885
12032990 46 18411426098099696079
12932764 1 15697707121632593933
14325111 11 18410856529580371201
14993402 34 18410293626882081445
16945 1 18410575076115374821
193761 8 17689999359079650119
20201158 50 18335422357230548323
21040471 1 18338799025768353025
21293036 1 18409449197667544588
23235685 24 18411695482737959848
23402539 116 18272359871750205630
23402655 69 18195509425893614853
23552423 10 18116994592389200662
2748010 2 18122626320953411605
29004967 10 18335707104824444153
369184 2 16370723725513161168
5084963 1 18413107268827304321
528886 8 18411695495601801859

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.29
1.34
0.61
0.1
0
0
-0.03
0
-0.05
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.413

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
