ContaminantDB: Showing structure for CHEM025013: Diatretin 2

6433188
  -OEChem-09042103203D

14 13  0     0  0  0  0  0  0999 V2000
    4.6223    1.3863    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.8873   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9934    0.3754    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.3416   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -0.6949    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.1993   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.4932    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.3285    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.1396   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.0259   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.2150   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    1.3610   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -1.7168    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    1.2760    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433188

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
11 0.56
12 0.15
13 0.15
14 0.5
2 -0.57
3 -0.56
4 -0.14
5 -0.09
6 0.71
7 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006229A400000001

> <PUBCHEM_MMFF94_ENERGY>
7.8558

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334013891293270547
11287383 113 18410577314094178923
114248 4 13183018518911177907
12714333 28 17274821376419621888
13081056 2 18334574629212109484
14123238 8 16415480450065009801
14252887 29 12973879278294275768
14455015 7 10663821909936592941
17834072 33 17917988416985496319
17834076 25 18410575084684190927
187816 3 15482673481211045279
20645477 70 17988649532335348950
20719005 15 18410292501816966439
20767249 13 11095884856325014462
20767249 213 18408885153114686629
21119208 17 15985385598871459721
212847 35 18272368685513889272
23402539 116 18341607123253610639
23402655 69 18060700597711145948
366044 4 18408885139992856235
42 15 11458422431884887635
42788 4 18410575080837577543
449060 50 18260547822870802175
522135 26 18411138022475552766

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
12.74
0.9
0.59
6.9
0.1
0
2.81
0
-0.91
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.345

> <PUBCHEM_SHAPE_VOLUME>
120.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025013: Diatretin 2

Structure for CHEM025013: Diatretin 2