ContaminantDB: Showing structure for CHEM005825: GERANYL BENZOATE

6945
  -OEChem-09292105113D

14 14  0     0  0  0  0  0  0999 V2000
    0.5644   -2.4409    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.5637    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.6213   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.4129   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2591    0.2755   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.9769   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.4334   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.3389    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    0.0863    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    2.4288   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -2.0398    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    2.2401    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    0.0128    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6945

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.52
3 -0.52
4 0.91
5 0.13
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001B2100000001

> <PUBCHEM_MMFF94_ENERGY>
35.1557

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410009918728163549
14325111 11 18410573998110465889
16945 1 18338516313994041927
193761 8 18050568443758936901
20871998 184 17839188750442249342
21040471 1 18338797939231336900
23552423 10 18336268942170482071
241688 4 17258215168557917723
2748010 2 18337955696070686447
369184 2 18341611550858594265
5084963 1 18202001023119201633
66348 1 18410012126140971443

> <PUBCHEM_SHAPE_MULTIPOLES>
190.95
3.1
2.16
0.59
0.12
0.7
0
-0.58
0
0.59
0
-0.06
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.668

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005825: GERANYL BENZOATE

Structure for CHEM005825: GERANYL BENZOATE