ECMDB: Showing structure for #

195870
  -OEChem-10081923153D

11 10  0     0  0  0  0  0  0999 V2000
    1.1430    0.0145    0.0805 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.6818    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.6066   -1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.2514    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.0030    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -0.8870    0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.2030   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.0068    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.1471   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135   -1.0923    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -0.4390    0.0081 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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195870

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.51
10 0.5
11 0.5
2 -0.42
3 -0.77
4 -0.77
5 -0.7
6 -0.65
7 -0.57
8 0.87
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 8 anion
4 1 3 4 5 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002FD1E00000001

> <PUBCHEM_MMFF94_ENERGY>
-24.9803

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 17458357358901458172
21040471 1 18336547208811819339
23552423 10 18113621174862142011
23552449 11 17703790340116490410
24536 1 17894911857993102699
29004967 10 16487263144478596670
5084963 1 18260267425825303179
5943 1 13721578298199178916

> <PUBCHEM_SHAPE_MULTIPOLES>
133.27
3.02
1.17
0.93
0.95
0
-0.14
0.6
0.07
-0.09
0.08
-0.5
-0.29
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
238.549

> <PUBCHEM_SHAPE_VOLUME>
86.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaebd42b0>