26204
  -OEChem-10241501593D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.0169   -1.3988   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.9680   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.6017    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    0.9721    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -0.1661   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.2407    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.2334   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.0094    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    1.4238    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    1.5321    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.5427    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.6015   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.3676   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -1.1834   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -0.2543   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    0.2408    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -1.2569    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.3340    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    1.9342    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    1.4190    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    1.9519   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26204

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
4 0.06
7 0.51
8 0.51
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
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>
13

> <PUBCHEM_CONFORMER_ID>
0000665C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.1712

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.232

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272082846523143785
12932741 1 17704354350932167052
12932764 1 17967817145420985277
14325111 11 18410855464433847504
14390081 3 18130501942639654209
15310529 11 16950282922773637900
20645464 45 17988633116922285832
21040471 1 18410855442974692358
23552423 10 18113901498687416578
29004967 10 16702305667404450248
3248919 1 16370723750929673616
369184 2 15554450708088657001
5084963 1 18059868284646823849
8030462 33 17967252026440247789

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.14
1.24
0.97
0.64
0.03
0.02
0.22
-0.02
0.62
-0.01
-0.88
-0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.759

> <PUBCHEM_SHAPE_VOLUME>
108.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
