ECMDB: Showing structure for #

5281015
  -OEChem-10191916503D

14 13  0     0  0  0  0  0  0999 V2000
   -1.8703   -0.6413    0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.0651   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -1.3048    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    0.0723    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.2462    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.1824   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.1027    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.2277    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    2.2036    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.0794   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.5319   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.1913   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    1.9498    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.9239   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281015

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
13
4
6
9
7
10
8
3
11
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
13 0.15
14 0.5
2 -0.65
3 -0.57
4 0.49
5 -0.14
6 0.06
7 -0.14
8 0.71
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005094F700000001

> <PUBCHEM_MMFF94_ENERGY>
20.6633

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17845943939461211724
18185500 45 18059278937856134495
20653085 51 15502942891926793398
21040471 1 17622443844361849160
23552333 60 17344041221182621807
24536 1 18114737127466244200
29004967 10 18410015450456175840
5084963 1 17313112981226998844

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.78
1.19
1
0.63
0.24
-0.14
-0.59
-0.47
0.11
0.09
-0.51
-0.2
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.171

> <PUBCHEM_SHAPE_VOLUME>
89

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0x4b8329a8>