11062957
  -OEChem-04262416443D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.8553    0.7867   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -0.9777   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.7391    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.9089    0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0222   -0.4900    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.1812   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -0.4072    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -2.2151   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    1.8646   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.5377   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.3412   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    1.4258    1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -0.5346   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -0.3142   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.3236   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    2.8622   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.9052    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -0.7369    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    0.6672    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -2.3790   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -2.8844    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -2.5269   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    2.2717   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.3993   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.6624    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    2.3359    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    0.6959    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11062957

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.29
11 -0.14
13 0.71
16 0.15
2 -0.57
23 0.15
24 0.15
3 0.14
4 0.56
5 -0.28
6 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 7 8 hydrophobe
5 1 4 5 11 13 rings
6 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A8CEAD00000001

> <PUBCHEM_MMFF94_ENERGY>
26.1774

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.445

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17603874407507961482
12423570 1 16550372917142543756
13024252 1 15505785056433298210
13898156 1 18055664791532983585
14128692 85 18411138043311962511
14817 1 9504506667683459472
15001771 113 18341058397598883602
16945 1 18336271248625779903
18185500 45 18408612443691421550
20820808 20 17974294514612619149
22344851 341 17758962910470342064
23419403 2 17541041711568992300
23552423 10 18335425612499403447
23559900 14 16973635154718010454
241688 4 18047756992400210770
2748010 2 18193833747769372607
4369600 1 17986123017548792944
5084963 1 18051696542536171298
528886 8 18044656644340102845
53812654 25 18271513299342044543
68419 9 17984737491185090568

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.3
2.03
1.26
1.45
0.01
0.47
1.34
-0.38
-0.4
-0.22
-0.44
-0.48
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.83

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$