567305
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.1566    1.4541    0.1730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.0754   -0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.9874    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -1.2131   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.4844    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -0.4007   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.9688   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    0.9605   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.1912    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -1.6093    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.3076    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -2.2784   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.9979   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.1527    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    0.5192    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.0475   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    0.3045   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    1.9642   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.7269   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.4786    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
567305

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
19 0.15
2 -0.57
20 0.15
4 0.18
6 0.05
8 -0.11
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0008A8090000000C

>  <PUBCHEM_MMFF94_ENERGY>
12.6277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337947999679261179
12897270 3 18341612646054058308
12932764 1 17561077012312786775
14325111 11 18411700989144600108
14390081 3 18273210893697544897
15775835 57 18410298025266559760
16945 1 18340762749335552283
19973954 147 18268148664859069073
20645464 45 17346021372904776298
21028194 46 18343581841514996762
21040471 1 18343297050644308806
23552423 10 18262798462742812411
29004967 10 14490474166429985918
3248919 1 18336255769489863499
369184 2 16877936131492184065
5084963 1 18338792321514373186

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.17
1.52
0.79
0.37
0.09
0.02
1.04
0.15
-0.09
-0.07
0.31
0.03
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.966

>  <PUBCHEM_SHAPE_VOLUME>
115.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
