162293
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.8471    1.5148    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.5642    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.7736    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.2028   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.1699   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.8563   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    1.8562    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -0.4000    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    0.7725   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.4000   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -2.8453    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.9506   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.9506    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.6975    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    0.6973   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -0.8281   -0.0002 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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 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>
162293

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 -0.14
4 0.18
5 0.05
6 0.2
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 1 2 3 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
000279F500000004

>  <PUBCHEM_MMFF94_ENERGY>
12.4499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261113001791002133
12897270 3 18410855464481320381
13380535 76 18409445899217479451
14325111 11 18338799025768554400
161256 15 18266465308325150502
16945 1 18410575080389334052
19021347 11 18409165480918586218
193761 8 17906453225302006724
21040471 1 18266741479128098116
23235685 24 18408317813071822452
23402655 69 18268131078023488685
23552423 10 18190746327623979510
2748010 2 18122063375300329788
29004967 10 18260275148276741345
5084963 1 18273216417257641616
528862 383 18262228933057742818
528886 8 18411414046437015042

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.01
1.69
0.62
0.64
0.33
0
-0.46
0
-0.5
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.822

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
