162148
  -OEChem-04252404303D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.2436    0.2370    1.4494 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.1296   -1.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.5535    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2263    0.3647   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.1588    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -2.0055   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    0.0580    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    0.3548   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    1.8330    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.4947    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.0431   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    0.2725   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -2.3426    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.6682    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -2.1318   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.7396    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -0.9737    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.1336   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    1.4317   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    2.2357   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.9691    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    2.4264   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 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>
162148

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
8
3
11
6
4
10
14
9
5
1
7
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.37
2 -0.7
3 0.06
5 0.53
7 0.23
8 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe
5 1 2 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002796400000002

> <PUBCHEM_MMFF94_ENERGY>
8.2909

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660370319822843601
12932741 1 17749392516370071839
12932764 1 17822294544065222955
14390081 3 18261106396120835925
15310529 11 18343017774986200921
16714656 1 15913335701562684361
18185500 45 17846488214786060146
20645464 45 17385721387450924121
20653085 51 16986624032872193072
20711985 344 16897643490267484182
21028194 46 18261674895309023680
21040471 1 18192429899438837644
21922407 69 18272377459762783875
23211744 25 17483935439595395590
23211744 41 17676758855390267113
23552423 10 17346326933852562599
29004967 10 18262798458479331314
369184 2 14346066572770177045
5084963 1 17846218795808942643

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.58
1.52
1.15
0.68
0.21
0.12
-0.76
-0.16
-1.46
0.03
0.66
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.927

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$