65288
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7832   -1.4128    0.3103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.7511    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    1.0765   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.5034    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.5897    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -1.1611   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.2056    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.9503    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    0.4048   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.2387    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.0073    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -1.6984   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -1.8733   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -0.4121   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.6665    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.9569   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65288

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
6
13
5
7
15
8
3
12
16
4
11
2
9
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
15 0.15
16 0.15
2 -0.57
3 -0.57
4 0.06
5 0.59
7 0.29
8 -0.11
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
5 1 3 7 8 9 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>
0000FF0800000006

>  <PUBCHEM_MMFF94_ENERGY>
11.4134

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408602595284049439
12932764 1 18271814505508996960
14128692 85 18342461434766005974
14325111 11 18409733941583891728
16945 1 18335989765175302626
18185500 45 18264769848494575586
21040471 1 17977948986188747720
23552423 10 18261397697929835770
29004967 10 18261118503490887346
5084963 1 18272655657716247426

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.21
3.84
1.57
0.73
0.31
0.13
0.01
-0.81
0.5
0.23
0.01
0.19
-0.12
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.082

>  <PUBCHEM_SHAPE_VOLUME>
108.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
