85073
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0162   -0.9465    0.0065 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.5180    0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.2758   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.0787   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.1231    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.2744    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.5168   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.1834    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -1.2533   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -0.3980   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.8074   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -0.4296    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.7444    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.4629   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.9289    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -1.3163    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -2.1487    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -1.0127   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -1.4078   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -2.2055   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85073

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
11
5
8
13
4
3
14
2
6
7
12
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
14 0.15
2 -0.57
3 -0.14
4 0.18
5 0.18
6 0.2
7 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00014C510000000A

>  <PUBCHEM_MMFF94_ENERGY>
5.548

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18202558467051124074
14128692 85 18341617056995994821
14325111 11 18410577296581811844
20653085 51 13912331161425820727
20871998 184 18129938975501011230
21501925 9 18270109231577820019
23552423 10 18190185778573023085
29004967 10 18336273417510508849
5084963 1 18343585152639441353

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.65
1.54
0.73
0.01
0.27
0
-2.29
0
0.01
0
0.01
-0.08
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.304

>  <PUBCHEM_SHAPE_VOLUME>
115.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
