10057675
  -OEChem-10101914583D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.1360   -2.6257    0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.4766    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    0.9243   -0.8994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8853   -0.5374   -0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7781    1.4316   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    0.5423    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    0.7607    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -1.4479   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.4128   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.8864    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    0.9490    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    1.4383   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -0.9859   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.2579    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    1.8652   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.2432    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.4526    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    1.5009    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    0.6940   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    0.0444    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.7692    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -1.5840    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    0.1697    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.7235    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.3865   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10057675

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.14
11 0.14
12 0.1
13 0.1
2 -0.19
22 0.15
3 -0.19
4 -0.1
5 0.23
6 0.09
7 0.09
8 0.56
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 6 7 hydrophobe
7 2 3 4 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
009977CB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.7839

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334296439975050885
12423570 1 12008893254484712455
13024252 1 14996544227425889124
137420 1 8210184952750975349
14993402 34 18335419109860719948
15775835 57 18342737416400579680
16945 1 18122626320932449103
20653085 51 15697459783309387176
21040471 1 18410015472083934572
21922407 69 17772758169278681051
23235685 24 18341607131416445872
241688 4 16247983803453215896
2748010 2 18335703801799505774
29004967 10 18114752520771594225
369184 2 18201994473563321328
5084963 1 18130507422753958828
528862 383 18262792969532239090
528886 8 18336814351614603525

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.34
1.83
1.01
0.52
1.26
-0.25
-1.51
-0.45
0.24
0.1
-0.29
-0.21
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.054

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$