ContaminantDB: Showing structure for CHEM045750: 1,3,9-Trimethylxanthin (Isocoffein)

1326
  -OEChem-10101916403D

24 25  0     0  0  0  0  0  0999 V2000
   -2.1224   -2.1468    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    2.5136    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.3411    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -0.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.1766   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.9978    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.1918    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    1.0905    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    1.3660   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -2.6603    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.1198   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.3280   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    1.6362   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -2.7989   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -3.4375    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -2.7989    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -1.7140   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -0.6513   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -1.7143    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.1660    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -0.1704   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    1.3758   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1326

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.72
11 0.04
12 0.3
13 0.26
14 0.3
15 0.15
2 -0.57
3 -0.42
4 0.05
5 -0.42
6 -0.57
7 -0.09
8 0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 6 11 cation
5 4 6 7 8 11 rings
6 3 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000052E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.268

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.492

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573989462242695
11206711 2 18337111142328706085
12423570 1 11113159133538517528
13140716 1 18410575132055568579
13380535 76 18338793399588204527
16945 1 18338798918388895879
193761 8 17257653318068605572
20588541 1 18338240362303238351
21501502 16 18339080509466893126
2334 1 18194402427240633159
23463225 33 18408603690389914090
23552423 10 18189335830504735540
23559900 14 18270690878642648260
241688 4 17546165199325102923
2748010 2 18266459991208463391
2897 32 18409166597446306076
5084963 1 18202844335742539720
528886 8 18339356469600061825
53812653 166 18125998261254943872
66348 1 18338233769422820502
8809292 202 18261398848865234691

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
4.07
2.72
0.58
0.02
0.5
0
0.07
0
0.12
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.899

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045750: 1,3,9-Trimethylxanthin (Isocoffein)

Structure for CHEM045750: 1,3,9-Trimethylxanthin (Isocoffein)