11309539
  -OEChem-04262400213D

 21 20  0     1  0  0  0  0  0999 V2000
    1.5584    1.0095   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.3190   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -1.8343   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -0.7736    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.3614    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6291    0.0907   -0.3914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5307   -0.9377    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    1.2973    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -0.5323    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -0.5438   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.4483    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.7312    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.8598    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.5300    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.2610    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -1.4867    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    0.1432    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.8203   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    1.8472   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.3661   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -1.1685    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11309539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
17
5
18
3
7
21
6
4
20
11
16
19
2
10
14
15
8
9
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AC91E300000001

> <PUBCHEM_MMFF94_ENERGY>
22.4978

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12330929820824149712
12932764 1 17988085607824744763
14128692 85 18337123262926907662
20711978 78 18201427091087430783
21040471 1 17907295812096639586
21922407 69 17201900712856144091
23552423 10 17967816015981612963
23552449 11 18060135470489075355
24536 1 17968919951304397717
29004967 10 18058719213512914242
5943 1 17691445964537558440

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.7
1.56
1.07
1.73
0.21
0.11
0.83
0.01
-0.63
-0.04
-0.19
-0.34
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.901

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$