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64689
  -OEChem-02282313513D

24 24  0     1  0  0  0  0  0999 V2000
   -0.6679    1.1587    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -2.4483   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -2.0693    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.5414   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.6552    0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    0.9717   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.2470    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0856   -1.0709   -0.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2211   -0.0621   -0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6082    0.3151    0.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6388    1.4132   -0.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6550   -0.1577    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -1.3522    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -1.2487   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -0.0098   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    0.3598    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.5141   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -0.1535    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -1.0581   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.3615   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -2.9356    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.4989   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    2.5033    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    1.7652    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64689

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
5
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0000FCB100000001

> <PUBCHEM_MMFF94_ENERGY>
27.5671

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.963

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11149766419623484334
16945 1 18338792415782022985
18185500 45 18410572903041433514
193761 8 18122905588311858698
21040471 1 18339079405607498497
23235685 24 18410853278337711372
2334 1 17834396004942031816
23402655 69 18267854013893658469
23552423 10 18120089751981225934
23559900 14 18270413797459679636
241688 4 17978794506319527824
2748010 2 18194117417474202524
5084963 1 17769667725561077874
5255222 1 18335976562245387725
528862 383 18261390018417527851
528886 8 18411416206831951673
53812653 166 18412823616180991792
63268167 104 18410859824078808769
66348 1 18411141294496697448

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.59
2.42
0.65
1.75
0.15
0
-0.75
-0.13
-0.7
0.1
-0.03
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.584

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x893d38ec>