Showing structure for FDB028319 (7-Methyladenine)

71593
  -OEChem-09042100113D

18 19  0     0  0  0  0  0  0999 V2000
    1.5517    0.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -1.8752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.6536   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    0.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    2.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.2145    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -1.1491    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.5078   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.1826   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    1.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    2.0779   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    2.0780    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    3.1395   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    2.9079   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71593

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 0.26
11 0.47
12 0.15
16 0.15
17 0.4
18 0.4
2 -0.57
3 -0.57
4 -0.62
5 -0.9
6 -0.15
7 0.48
8 0.41
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000117A900000001

> <PUBCHEM_MMFF94_ENERGY>
23.119

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.179

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193561064521827076
12423570 1 8321719678434074669
12524768 44 18412832382145861351
12897270 3 18411139151439924636
16945 1 18266741285691195398
18185500 45 18339080500861251207
193761 8 18338798884134730500
19973954 147 18338798896993206664
21040471 1 17762336916318645478
23552423 10 18334296457023070758
23559900 14 17335062257656068614
241688 4 18410575080468364747
2748010 2 18339081595951298246
5084963 1 17986384490873206387
528886 8 18267581492957934251
66348 1 18193839240958548052

> <PUBCHEM_SHAPE_MULTIPOLES>
201.47
2.96
2.23
0.58
0.23
0.58
0
0.11
0
0.16
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.595

> <PUBCHEM_SHAPE_VOLUME>
108.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI