93596
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.9675    0.2651    0.5594 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.4823   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.1547    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.1494   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -0.0338   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -0.2315   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    0.8389   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    0.0015    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    2.2892   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.3431    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -1.0784    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    0.6755    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -1.0000   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.7533   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.8797   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.8799   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.9118    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    0.8575    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.0865    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    2.5039    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    2.6728   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    2.8539    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.1925    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  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
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93596

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
10 0.23
2 -0.57
23 0.15
4 0.18
6 0.05
7 -0.14
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 1 2 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00016D9C00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.4698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342178903163887579
12932764 1 17704346672163631694
13024252 1 17676203568038277479
17846911 113 18342457002375717233
20645464 45 17989491805233196310
20871998 184 18272375299473563247
21650355 55 18337106873162745171
23402539 116 18272079509797869631
23552423 10 17614857635384948101
3248919 1 18335136484328568142
369184 2 18409448081102693511
75552 356 18408606971744830797

>  <PUBCHEM_SHAPE_MULTIPOLES>
204.66
5.97
1.58
0.83
6.65
0.64
0
-0.37
1.71
-1.4
-0.03
0.22
-0.01
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.607

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
