ContaminantDB: Showing structure for CHEM006849: MYRISTYL ALCOHOL

70737
  -OEChem-10091908443D

16 16  0     0  0  0  0  0  0999 V2000
    2.8252   -0.9691    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -0.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.6532    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.5794    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    0.3161   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.7196    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.5940   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -1.8984   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.1264   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    0.6645    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    2.7041    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.4792   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.9359   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.7899    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.9358    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.0487   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70737

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
12 0.15
16 0.06
2 -0.62
3 0.17
4 -0.15
5 0.4
6 -0.15
7 -0.15
8 0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001145100000001

> <PUBCHEM_MMFF94_ENERGY>
18.7307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18269260413107056584
14128692 85 18264778820781418804
16714656 1 18337674096508476940
16945 1 18338517434796084740
18185500 45 18335701671411187736
20871998 184 18273496775353009934
21040471 1 18122344579683739616
23552423 10 18187929516536126628
241688 4 18337106868968108729
2748010 2 18267297806194586797
29004967 10 18121780800827724835
369184 2 18342734075010767584

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.22
1.9
0.6
1.48
0.18
0
-1.5
0
-0.77
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.271

> <PUBCHEM_SHAPE_VOLUME>
99.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006849: MYRISTYL ALCOHOL

Structure for CHEM006849: MYRISTYL ALCOHOL