27458
  -OEChem-10271504153D

 22 22  0     0  0  0  0  0  0999 V2000
    1.0643    1.3224   -0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.3219    0.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.6492   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -0.6495    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    1.3829   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.3836    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    2.1398    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -2.1406   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.6501   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.6487    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    2.1133   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.7311   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -2.1139    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.7321    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    1.4666    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    2.6795    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.8714    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -1.4674   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.6805   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -2.8719   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.1903   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -1.1882    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27458

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
21 0.15
22 0.15
3 0.17
4 0.17
5 0.14
6 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe
6 1 2 3 4 9 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>
2

> <PUBCHEM_CONFORMER_ID>
00006B4200000001

> <PUBCHEM_MMFF94_ENERGY>
19.6736

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15655788575783649302
16945 1 18411982463852148998
18185500 45 17978797035981697591
21040471 1 18265052427451941480
23552423 10 18114181968942297886
2748010 2 17036963729772501622
29004967 10 17828766479674970826
5084963 1 17910375209085010761

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
2.9
2.42
0.82
0.94
0
0
0
0
-1.78
0
-0.2
0
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.163

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
