12238
  -OEChem-10091907353D

 23 22  0     0  0  0  0  0  0999 V2000
   -0.3814   -0.1958   -0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    0.0568    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.4862   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.7351    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.7300    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -0.7843   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    2.0036   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.0570    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.3438   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.9818    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.4891    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -2.1870    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.5289    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -2.4834    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.9170   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -1.7005   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.0039   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    2.8360    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    2.2806   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.8980   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.5237   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.2258   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.5448   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  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
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12238

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002FCE00000002

> <PUBCHEM_MMFF94_ENERGY>
20.1819

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14798784013054611514
12932741 1 18261398866371813495
12932764 1 18262231132623973175
137420 1 16680395428594044082
14128692 85 16415206641525827662
20653091 64 18272086071859064227
21028194 46 18053095413416367384
21040471 1 18116147955624790236
23552423 10 17560799905507759615
24536 1 17704347758384181991
29004967 10 18199202701887118070
5084963 1 18270110365491371136

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.89
1.61
1.15
1.81
0.3
-0.01
0.54
0.73
-1.07
-0.22
0
-0.17
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.51

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$