62539
  -OEChem-10281500283D

 18 17  0     0  0  0  0  0  0999 V2000
   -1.3160    1.4421    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    1.4419   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.9794    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -0.9794   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    0.3523    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.3522   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.8148   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.8148    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -1.5380    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.5391   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.5379   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.5392    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -1.7934   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2640    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.2639   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.2639   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -1.7933    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.2640    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  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>
62539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
21
8
22
2
5
15
24
16
26
6
25
20
23
3
4
19
9
10
13
18
12
11
17
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.06
5 0.51
6 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000F44B00000001

> <PUBCHEM_MMFF94_ENERGY>
1.8434

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341316821939849538
14128692 85 18411706495313701262
20711978 1 18410009957166545821
21040471 1 17834395622716264256
23552333 60 18271533107736157339
23552423 10 18260268576739330031
29004967 10 18190463963921166273

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.06
1.45
0.59
0
0.37
0
-1.64
0
0
0
0
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
282.392

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
