ContaminantDB: Showing structure for CHEM035269: 3-Methylguanine

76292
  -OEChem-09032120093D

19 20  0     0  0  0  0  0  0999 V2000
   -0.6378    2.8039    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -0.9904   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.3042    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -1.7432   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4288   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    0.0251    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.7957   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.1965   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.6782   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -2.3361    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903    1.0333    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.4941   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -3.1130    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.4936    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -1.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.8286    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -0.8877    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76292

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.87
11 0.37
12 0.04
13 0.27
17 0.15
18 0.4
19 0.4
2 -0.5
3 0.03
4 -0.57
5 -0.66
6 -0.85
7 0.31
8 -0.24
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 5 donor
1 6 donor
3 3 4 12 cation
5 3 4 7 8 12 rings
6 2 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00012A0400000001

> <PUBCHEM_MMFF94_ENERGY>
30.2251

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.691

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16094347991352510174
12524768 44 18342462486985754695
16945 1 18410575063219936420
18185500 45 18411701027609408215
193761 8 18122626041870305542
21040471 1 17257934793076860806
21501502 16 18122907525679647846
2334 1 18122625230147925316
23552423 10 18189342272992940606
241688 4 18410580556520057651
2748010 2 18194680595060877468
5084963 1 17842283854188903267
528886 8 18411695529972122235
66348 1 18411699902259333435

> <PUBCHEM_SHAPE_MULTIPOLES>
216.18
3.15
2.52
0.57
0.48
0.61
0
-0.86
0
-0.02
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.984

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035269: 3-Methylguanine

Structure for CHEM035269: 3-Methylguanine