ContaminantDB: Showing structure for CHEM006543: 6-METHYLCOUMARIN

7092
  -OEChem-09042104343D

20 21  0     0  0  0  0  0  0999 V2000
   -1.5006    1.0883    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    0.5486   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.6579    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.1170   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -1.0869   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.6355    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    1.2406    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.6655    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.5346   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -1.2495    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.1824    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -2.1421   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    2.6902   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    1.9990   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -2.7238    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.6875   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    0.2223    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.4650    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.9642    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7092

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.14
11 -0.14
12 0.71
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.15
3 0.03
4 0.08
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 3 4 9 11 12 rings
6 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00001BB400000001

> <PUBCHEM_MMFF94_ENERGY>
37.1238

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408037407889901002
10608611 8 18339076098388170329
11132069 177 18411975867125254362
11471102 20 18410569587305523709
12032990 46 18411426098389820414
12932764 1 17095790101102124902
13380535 76 18412262822285556039
14325111 11 18338516442695523649
14911166 2 18410572864170268463
14993402 34 18410855438669175718
15775835 57 18260832591791854231
16945 1 18410855443043270630
17844478 74 17894919533447924213
18511873 20 18410575088973876994
193761 8 17978511167247843558
19973954 147 18193277613860166219
20201158 50 18341613698321234254
20588541 1 18411422773979547390
20645476 183 17823718519018753942
21501502 16 18266459995387308230
2334 1 18122626316642613508
23402539 116 18201145573092507989
23402655 69 18268978822762613941
23463225 33 18335981995806304370
23552423 10 18116995687685014894
23559900 14 18413672418668910574
2748010 2 18266458904465608518
528886 8 18411414007766602058
53812653 166 18413102862159099802
63268167 104 18411705421281850512
7364860 26 18198344155384312608
8809292 202 18261116304499683146

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.24
1.65
0.6
0.3
0.03
0
-0.17
0
-0.05
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.792

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006543: 6-METHYLCOUMARIN

Structure for CHEM006543: 6-METHYLCOUMARIN