ECMDB: Showing structure for #

179
  -OEChem-09032120363D

14 13  0     1  0  0  0  0  0999 V2000
   -1.5052    1.0096   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    1.2374    0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.1562   -0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242    0.1428   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.2667    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.9669   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.4229   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0223    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -2.2190    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.4019    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -1.7165    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -0.5573   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.4229   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    1.6834   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
1
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
14 0.4
2 -0.57
3 0.34
4 0.45
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000000B300000003

> <PUBCHEM_MMFF94_ENERGY>
1.5321

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8502360127509931710
16714656 1 17898017836565457886
20096714 4 18339636746344349693
21040471 1 18118118078508637653
24536 1 18189041139707972316
29004967 10 18201443549602737850
5943 1 14298269243385280239

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.09
1.38
0.69
0.16
0
0
-0.32
0
-0.09
0.14
-0.02
-0.04
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.334

> <PUBCHEM_SHAPE_VOLUME>
73

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0x788c14dc>