59837086
  -OEChem-04262422263D

 18 17  0     1  0  0  0  0  0999 V2000
    2.1800    0.8434   -0.8278 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -1.0064    0.3000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.9301    1.1119 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    0.0941   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.5417    0.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3118    0.0033   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -2.0462   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    1.5134    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.2098   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.3296    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.2287   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.4798    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -2.2864   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.4675    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.5621    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    1.8010    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.8595   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    2.0368   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59837086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
12
8
10
4
9
7
13
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.34
3 -0.34
4 -0.56
5 0.28
9 1.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03910A9E00000001

> <PUBCHEM_MMFF94_ENERGY>
9.4282

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18342174505033324689
21040471 1 18410853265531826791
23552423 10 18259701211517752595
23552449 1 18052533567369397567
24536 1 17969490679338090382
29004967 10 13190337971922378637
5084963 1 18187920643223357351

> <PUBCHEM_SHAPE_MULTIPOLES>
157.53
3.17
1.67
0.78
0.32
0.64
0.05
-1.2
-0.15
0.54
0.06
-0.22
-0.14
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.437

> <PUBCHEM_SHAPE_VOLUME>
100.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$