ContaminantDB: Showing structure for CHEM016350: alpha-Methylbenzyl alcohol

7409
  -OEChem-09042104473D

19 19  0     1  0  0  0  0  0999 V2000
    2.3471    0.9271    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.2957    0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2883   -0.1381    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.6879   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.1033   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -1.2321    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.2509   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.0844    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.1570   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.0521    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.0883   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.6299   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.7977   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.9684   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.2050    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    2.2165   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -1.9363    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.2716   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.7746    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7409

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.42
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001CF100000002

> <PUBCHEM_MMFF94_ENERGY>
20.5365

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18263354944622893441
12524768 44 18412261778449779796
12716758 59 18335985268112500018
12897270 3 18410013212767684518
12932741 1 18343864402965556428
15310529 11 15985100816732956041
16714656 1 18334299742778313399
16945 1 18187364333220829843
19973954 147 18342176665491564976
20201158 50 18202284654507338950
20645464 45 18343011203464620680
21040471 1 18117273666532005261
23552423 10 17895758391763155426
2748010 2 18191022515891379869
29004967 10 17275102821162723786
369184 2 18335973225092585555
5084963 1 17532089397511000570

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.59
1.37
0.82
0.92
0.04
-0.08
-0.05
-0.34
-0.39
0.04
0.4
-0.01
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.828

> <PUBCHEM_SHAPE_VOLUME>
104.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016350: alpha-Methylbenzyl alcohol

Structure for CHEM016350: alpha-Methylbenzyl alcohol