ECMDB: Showing structure for #

69217
  -OEChem-09032120423D

14 14  0     0  0  0  0  0  0999 V2000
    2.6309   -0.0744   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    1.5568   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.6311   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    1.0892    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.2543    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -0.0348    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.7652   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.4166    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -1.8425   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.8423    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.0377    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -0.7626   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -2.0448    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -2.0458   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69217

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.37
2 -0.57
3 -0.66
4 -0.49
5 0.36
6 0.57
7 0.69
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00010E6100000001

> <PUBCHEM_MMFF94_ENERGY>
10.3159

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340492269470026518
18185500 45 17908422811446837015
20096714 4 18194402182369410072
21040471 1 18194682557813484868
23552423 10 18260554381454914974
29004967 10 18047753985854590299

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.65
1.58
0.57
0.69
0.19
0
-0.45
0
-0.8
0
-0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
289.295

> <PUBCHEM_SHAPE_VOLUME>
86.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaf4246a4>