11594
  -OEChem-04162403323D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.9128   -0.1586    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -0.0162    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.0046   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.0834    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    0.1076   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    1.3230   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.1639   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.0039    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -1.1320    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.6030    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -0.0860    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -0.7880   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.9602   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    0.6856    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -1.0561    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6468   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    1.0900   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    1.3975   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    2.1566    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4513   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -2.1340   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -1.0933   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -1.1521   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.7572    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.9887    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.1368   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11594

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002D4A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9258

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411421700369488232
12932741 1 17489011730251640321
12932764 1 18413386535932290730
14325111 11 18410576180275456242
14390081 3 18040155123508610408
20645464 45 13840265866537833305
3248919 1 17458348550208403082

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
6.35
1.01
0.87
5.04
0.09
0.05
0.11
-0.86
-1.01
-0.18
-0.13
-0.05
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.123

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$