ECMDB: Showing structure for #

439574
  -OEChem-09032120303D

16 16  0     1  0  0  0  0  0999 V2000
    0.9811   -0.9802    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.5022    0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -0.2088   -0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.2136   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.8855   -0.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8655   -0.3775   -0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2395    0.3193    0.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3722   -1.3541    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.6133   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -0.7159   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.9276    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -1.3053    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.3883    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.7440    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.0823   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    0.0623   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439574

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
14 0.4
15 0.4
16 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.56
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006B51600000001

> <PUBCHEM_MMFF94_ENERGY>
18.016

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.649

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12506748756624704928
18185500 45 18192694670918482035
21040471 1 18114729542580438143
29004967 10 17559678527990417766
5943 1 12486447880672065416

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.08
1.32
0.92
0.01
0.02
0.01
-0.01
-0.64
0.15
0.39
-0.07
-0.08
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.554

> <PUBCHEM_SHAPE_VOLUME>
84.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xac931ce4>