5362584
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.4651    1.4160   -0.2584 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.1667    0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -0.1450    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2288    0.8270   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1602   -0.6445   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -0.6807   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.5892    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.5029   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.3075   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.0464    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.9250   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -1.6159    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -0.9368   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    2.6649    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    1.4320    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    1.2515    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.2477    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.3288   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.5609   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.6559    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    1.1760   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -0.1805   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  6  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362584

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.7
3 0.48
4 0.29
5 0.33
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0051D39800000006

>  <PUBCHEM_MMFF94_ENERGY>
12.699

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412547643072997117
12932764 1 17560520715617069873
14128692 85 18342461395979431582
14325111 11 18410012173823312169
14390081 3 18340486767928150201
161256 15 18336262353722331060
16945 1 18339927013045210226
20711978 78 18201147780795427508
21040471 1 18119253002189274364
23235685 24 18262514934908923340
23402655 69 18339630197336894861
23552333 60 18272937115302111921
23552423 10 18260833699999035079
241688 4 18189901907131454144
2748010 2 18335430122251928975
29004967 10 18262242221744325529
5084963 1 17677056745758324455

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.05
1.72
0.73
2.47
0.2
0
-0.24
0.16
-1.1
0
-0.05
0.05
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.492

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
