Showing structure for #

529
  -OEChem-03112019293D

14 13  0     0  0  0  0  0  0999 V2000
    1.7610   -0.0851    0.0064 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.5104    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.9537    1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.8685   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.2308    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    0.8781    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.2916    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    0.5136   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.0960    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    1.1453    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    1.1046   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.3034    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.1897   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    0.5073    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.51
12 0.5
13 0.5
14 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.7
6 -0.65
7 -0.57
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 9 anion
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000021100000001

> <PUBCHEM_MMFF94_ENERGY>
-25.0234

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268140032275335273
12932741 1 17775007916092795173
12932764 1 18131075977845494719
14325111 11 18410855473108100171
14390081 3 18201715163355597057
23552423 10 18186521007607458699
29004967 10 16128661846648281062
3248919 1 18040992990171264003
5084963 1 18334295348836871970

> <PUBCHEM_SHAPE_MULTIPOLES>
153.85
4.61
1.16
0.86
1.47
0.18
-0.03
0.28
0.02
-0.06
0.02
-0.58
-0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.419

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xabd40bb0>