7528
  -OEChem-05082423023D

 21 21  0     1  0  0  0  0  0999 V2000
    0.0973    0.7291   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -1.1619    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.9306    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    0.2396   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.3170    0.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1290   -1.5628    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    0.9830    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    0.4431   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.2836   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.1536    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -1.8527   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -2.4159    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.3201   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.1162    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.8239    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.0623    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.6251    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.0918   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.0559   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.5013   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    1.6615   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  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
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7528

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.56
21 0.4
3 -0.68
4 0.56
5 0.28
6 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 4 7 8 hydrophobe
5 1 2 4 5 6 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>
00001D6800000001

> <PUBCHEM_MMFF94_ENERGY>
20.2474

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16951430795875689209
12423570 1 10934480900575498307
12897270 3 16916770916439560364
12932764 1 17821731632956268330
13024252 1 14996275959273101667
14390081 3 18131350825814385336
15310529 11 16845574209983458572
20645464 45 18341618131107044906
21040471 1 18408887300086729138
23235685 24 18411702066975650217
23552423 10 17915459389490852199
24536 1 18272083877194092346
29004967 10 16225775098843606000
3248919 1 18273212002310582694
369184 2 17095517422366168616
5084963 1 18113622312954414506

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.36
1.29
0.99
1.78
0.34
0.15
-1.2
0.26
0.07
-0.17
-0.7
-0.16
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.599

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$