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439195
  -OEChem-03112022103D

20 20  0     1  0  0  0  0  0999 V2000
    0.7128   -1.5914   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    1.7694   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.0459    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.8315   -1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -0.3126   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    0.7648    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5194    0.8282   -0.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4901   -0.6126    0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863   -0.3566    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5171   -1.7035    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    0.9878    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.8578   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -0.6824    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.2741    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.6601    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -2.6913    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    2.6243    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    2.0561   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -0.1069   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.7802   -0.0045 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>
439195

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5
6

> <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>
0006B39B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.6942

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.812

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10951776303947588334
16945 1 18410007758206788739
18185500 45 18122335787948806411
21040471 1 18193276282451979104
21922407 69 15839046214668236314
23552423 10 17899421067064007114
241688 4 18195240027383290626
2748010 2 17905614645848738410
29004967 10 17688880047758134913
5084963 1 18131072670525491610

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.43
1.99
0.79
0.74
0.43
-0.07
-0.04
-0.46
-0.14
0.21
-0.2
-0.14
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.034

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa4ecd3e0>