257153
  -OEChem-06181323143D

 22 22  0     1  0  0  0  0  0999 V2000
    0.1732    1.3698    1.3319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.3379    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.1725   -0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.9861   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.4006   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.0094    0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5480   -0.7569   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    1.6440   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -1.1997    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    1.4962   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.1882   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.6234   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.2686    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -1.1204   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.4403   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.5965   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    1.5206    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    1.8377   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.5472   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.2320    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8534   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092   -1.8367   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  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
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
257153

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
7
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
10 0.29
11 0.57
2 -0.57
22 0.37
3 -0.57
4 -0.49
6 0.29
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 7 8 hydrophobe
6 1 4 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003EC8100000001

> <PUBCHEM_MMFF94_ENERGY>
27.9993

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411417340845814285
12423570 1 12344105483460901923
12716758 59 18409728508297203776
12897270 3 18337942480762271965
14128692 85 17560513018661187717
15775835 57 18337112263410180677
16945 1 18335701710150380498
18185500 45 17980753840409051211
20653085 51 17750252390455875220
20820808 20 18263362486622706641
21040471 1 18334851736164654640
22802520 49 18125159595828287999
23211744 25 18340193163847614723
23235685 24 18040153998343308021
23552423 10 18121208788862801263
5084963 1 18342735264648214701
528886 8 18261109630194260433
63268167 104 18268153054384301864

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
3.53
1.95
1.06
0.36
0.33
-0.16
-0.51
1.65
-0.44
-0.43
-0.01
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.893

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$