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439240
  -OEChem-10091913533D

20 20  0     1  0  0  0  0  0999 V2000
    1.2272   -1.0297   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.5443    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    1.7288   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -1.2913    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.4009    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.5496    0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5899    1.1340    0.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1356   -0.6383   -0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6593    0.0434    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0115   -1.6398   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.2292    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.9245    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.2948   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.4558   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.1268    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.4436   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    2.2912    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    2.1324   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.6286    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.7316    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439240

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006B3C800000002

> <PUBCHEM_MMFF94_ENERGY>
21.8094

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.799

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12686822162606170200
13024252 1 15649281245427595104
16945 1 18201708604660948054
18185500 45 17763738093511630150
20653091 64 18042689579409562787
21040471 1 18125728876531907081
241688 4 18195539094530390130
2748010 2 18270688545356827623
29004967 10 17387390540643844696
5084963 1 17988380233305727915

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.32
1.8
0.97
0.42
0.19
-0.03
-0.36
-0.52
0.38
0.3
-0.37
0.1
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.328

> <PUBCHEM_SHAPE_VOLUME>
102.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa7e82a04>