Showing structure for #

441477
  -OEChem-09042102383D

25 25  0     1  0  0  0  0  0999 V2000
    0.6906    1.1468   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -2.0393   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.4770    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    2.6798   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.9406    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.5683    0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.0580    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3650   -1.2557   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5960    0.3364   -0.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2316   -0.0826    0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116    1.4224    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6639   -0.1817   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.2306    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -1.3559   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    0.3926   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -0.0377    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    1.4894    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -0.1714   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0834    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    0.5339    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.1883    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.9049   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.6944   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    3.3670    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.7388   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  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>
441477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.99
7 0.28
8 0.28
9 0.27

> <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 cation
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>
0006BC8500000001

> <PUBCHEM_MMFF94_ENERGY>
22.5718

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18338511945822384844
18185500 45 18410855490419942119
193761 8 18122060901409827183
20871998 184 18201443639496332047
21040471 1 18194962937673625420
22802520 49 18129120973278457462
23235685 24 18410571769006530593
2334 1 18122345949804635341
23402539 116 18127679650862704718
23552423 10 18334297561119855198
2748010 2 18194962065726796549
5084963 1 17986396813066073178
528886 8 18411415141664283507
6333449 129 18342734173879385344
66348 1 17977668606296594860

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.64
2.42
0.64
1.67
0.14
0
-0.75
-0.12
-0.68
0.09
-0.03
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.726

> <PUBCHEM_SHAPE_VOLUME>
124.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xab6311f8>