66023526
  -OEChem-05092405153D

 27 27  0     0  0  0  0  0  0999 V2000
    2.0873    1.5679   -0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    1.4470    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.4559   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -1.5236    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -1.3902   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -0.6716   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.1969    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    0.9406    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.3263   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.0978    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.5114   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -2.3852    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -1.2396    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -1.0193   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -2.1616   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -0.1224   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.7279   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    0.8496    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -0.7761    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.3772   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    1.1503    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -0.0368    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -0.5047    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.5462   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.5338   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    0.0936   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    2.4934   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66023526

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
12 0.1
13 0.1
14 0.1
15 0.1
2 -0.57
27 0.5
3 -0.09
4 -0.2
5 -0.2
6 0.09
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
3 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
03EF706600000001

> <PUBCHEM_MMFF94_ENERGY>
17.6265

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16877948256612154591
12932741 1 17895189983190851695
12932764 1 18186802461473375207
13380535 21 18266473168131516055
15775835 57 18130792303808722113
18186145 218 18335701607640903447
19973954 147 18186799149942762037
20339313 130 17845107189611595286
20559304 39 17846504694744438587
20653091 64 18335988566921495330
20715346 28 17748825215878478447
21524375 3 17976817919705364268
21730867 7 18260272970665031547
230 275 18261664943579596537
3248919 1 17774995783079456335
5084963 1 18187369805019818391
8030462 33 17989486350930561973

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.17
1.49
1.19
4.57
0.26
0.01
-0.02
-0.19
-1.47
-0.05
0.33
0.2
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.898

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$